_raw_Reaction number	_raw_H3BO3/g	_raw_VOSO4xH2O/g	_raw_Amine/g	_raw_name	_raw_SMILES	_raw_SMILES.nosalt	_raw_Amine_Mol	_raw_VOSO4xH2O_Mol	_raw_H3BO3_Mol	_rxn_H2O/g	_rxn_pH	_out_Outcome	_out_Purity	_rxn_Synthesis_Method	_rxn_Oven Temperature/C	_rxn_Aging Time/hrs	_rxn_Vessel Size/mL	_raw_Types of Experiment (Human; Triangle; etc...)	_raw_Notes	_feat_Mass	_feat_Mass_Nosalt	_feat_AtomCount_C	_feat_AtomCount_N	_feat_AvgPol	_feat_MolPol	_feat_Refractivity	_feat_isoelectric	_feat_apKa1	_feat_apKa2	_feat_bpKa1	_feat_bpKa2	_feat_bpKa3	_feat_bpKa4	_feat_AliphaticRingCount	_feat_AromaticRingCount	_feat_Aliphatic AtomCount	_feat_AromaticAtomCount	_feat_BondCount	_feat_CarboaliphaticRingCount	_feat_CarboaromaticRingCount	_feat_CarboRingCount	_feat_ChainAtomCount	_feat_ChiralCenterCount	_feat_RingAtomCount	_feat_SmallestRingSize	_feat_LargestRingSize	_feat_fsp3	_feat_HeteroaliphaticRingCount	_feat_HeteroaromaticRing Count	_feat_RotatableBondCount	_feat_BalabanIndex	_feat_CyclomaticNumber	_feat_HyperWienerIndex	_feat_WienerIndex	_feat_WienerPolarity	_feat_MinimalProjectionArea	_feat_MaximalProjectionArea	_feat_MinimalProjectionRadius	_feat_MaximalProjectionRadius	_feat_LengthPerpendicularToTheMinArea	_feat_LengthPerpendicularToTheMaxArea	_feat_VanderWaalsVolume	_feat_VanderWaalsSurfaceArea	_feat_ASA	_feat_ASA+	_feat_ASA-	_feat_ASA_H	_feat_ASA_P	_feat_PolarSurfaceArea	_feat_acceptorcount	_feat_Accsitecount	_feat_donorcount	_feat_donsitecount	_feat_sol	_feat_fr_NH2	_feat_fr_NH1	_feat_fr_NH0	_feat_fr_quatN	_feat_fr_ArN	_feat_fr_Ar_NH	fr_Imine	fr_amidine	_feat_fr_dihydropyridine	_feat_fr_guanido	_feat_fr_piperdine	_feat_fr_piperzine	_feat_fr_pyridine	_calc_Amine_H3BO3_MolRatio	_calc_VOSO4xH2O_H3BO3_MolRatio	_calc_VOSO4xH2O_H3BO3_MassRatio	_calc_AmineConc	_calc_avgNitrogenVDWVol	_calc_avgNitrogenVDWSurface	_calc_CarbonNitrogenRatio	_calc_avgNitrogenWaterAssessSurface	_calc_pbKaUnderPhCount
OH287.1	0.3069	0.085	0.5862	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.005852344	0.000469585	0.00496361	6.0157	3	2	2	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.179049876	0.094605485	0.27696318	0.972844994	54.87	97.55	2.5	119.22	0
OH287.2	0.3104	0.0838	0.4789	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.004781111	0.000462955	0.005020217	6.0445	5	2	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	0.952371467	0.092218188	0.269974227	0.790985386	54.87	97.55	2.5	119.22	0
OH287.3	0.3134	0.0821	0.7703	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.007690311	0.000453564	0.005068737	6.0534	5	2	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.517204621	0.089482569	0.261965539	1.270411833	54.87	97.55	2.5	119.22	0
OH287.4	0.3111	0.0838	0.5265	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.005256327	0.000462955	0.005031538	6.0328	8	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.044675995	0.09201069	0.269366763	0.87129145	54.87	97.55	2.5	119.22	1
OH287.5	0.3094	0.0856	0.2668	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.002663605	0.000472899	0.005004043	6.0289	5	2	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	0.532290563	0.094503465	0.276664512	0.441806142	54.87	97.55	2.5	119.22	0
OH287.6	0.3109	0.0841	0.5462	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.005453003	0.000464613	0.005028303	6.0723	8	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.084461716	0.092399485	0.270504986	0.898012705	54.87	97.55	2.5	119.22	1
OH287.7	0.3089	0.0841	0.4505	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.004497579	0.000464613	0.004995957	6.1353	5	2	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	0.900243798	0.092997734	0.272256394	0.733065864	54.87	97.55	2.5	119.22	0
OH287.8	0.3136	0.0832	0.5144	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.005135526	0.000459641	0.005071972	6.0189	8	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.0125306	0.09062365	0.265306122	0.853233378	54.87	97.55	2.5	119.22	1
OH287.9	0.3131	0.0847	0.7217	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.007205112	0.000467927	0.005063885	6.0727	8	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	1.422842696	0.092404819	0.2705206	1.186475796	54.87	97.55	2.5	119.22	1
OH287.10	0.3122	0.0855	0.3953	Homopiperazine	C1CNCCNC1	C1CNCCNC1	0.003946488	0.000472347	0.005049329	6.0287	7	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.75	12.27	30.31				10.32	7.36			1	0	7	0	19	0	0	0	0	0	7	7	7	1	1	0	0	1.75	1	70	42	7	27.01	37.47	3.37	3.79	7.5	5.64	109.74	195.09	238.43	192.8	45.63	222.65	15.78	24.06	2	2	2	2	2.91	0	2	0	0	0	0	0	0	0	0	0	0	0	0.781586711	0.09354649	0.273862908	0.654616799	54.87	97.55	2.5	119.22	0
OH289.1	0.3113	0.0864	0.7929	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.00549625	0.000477319	0.005034773	6.041	7	4	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.091657983	0.094804489	0.277545776	0.909824512	86.93	162.85	4	197.28	0
OH289.2	0.3109	0.087	0.4769	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.003305791	0.000480634	0.005028303	6.0528	5	4	1	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	0.657436631	0.095585675	0.279832744	0.546158943	86.93	162.85	4	197.28	0
OH289.3	0.3097	0.0862	0.7765	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.005382568	0.000476214	0.005008895	6.0377	1	1	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.074601772	0.095073688	0.278333871	0.89149309	86.93	162.85	4	197.28	0
OH289.4	0.3102	0.0861	1.2645	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.008765302	0.000475662	0.005016982	6.0294	4	4	1	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.747126447	0.094810325	0.277562863	1.453760245	86.93	162.85	4	197.28	0
OH289.5	0.3111	0.0852	1.0072	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.006981742	0.00047069	0.005031538	6.0212	3	4	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.387595886	0.093547861	0.273866924	1.159526598	86.93	162.85	4	197.28	0
OH289.6	0.3102	0.0861	0.6271	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.004346952	0.000475662	0.005016982	6.0454	7	4	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	0.866447604	0.094810325	0.277562863	0.719051192	86.93	162.85	4	197.28	0
OH289.7	0.3111	0.0819	1.23	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.008526154	0.000452459	0.005031538	6.0447	8	1	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.35	0	0	2	0	0	0	0	0	0	0	0	0	0	1.694542236	0.089924529	0.263259402	1.41051728	86.93	162.85	4	197.28	1
OH289.8	0.3091	0.0824	0.8743	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.006060501	0.000455221	0.004999191	6.0293	3	4	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.212296276	0.091058918	0.266580395	1.005174901	86.93	162.85	4	197.28	0
OH289.9	0.3081	0.0823	1.0331	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.007161276	0.000454669	0.004983018	6.052	5	4	1	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.437136306	0.091243601	0.267121065	1.183290815	86.93	162.85	4	197.28	0
OH289.10	0.3082	0.0876	1.3823	"N,N,N', N'-Tetramethyl-1,3-butanediamine"	CC(CCN(C)C)N(C)C	CC(CCN(C)C)N(C)C	0.009581872	0.000483948	0.004984635	6.0429	3	4	2	Hydrothermal	90	24	23	Triangle		144.262	144.262	8	2	18.55	18.55	47.29				9.85	7.31			0	0	10	0	29	0	0	0	10	1	0	0	0	1	0	0	4	3.3	0	330	136	9	34.07	51.49	3.81	5.45	10.84	6.7	173.86	325.69	394.55	292.28	102.27	384.34	10.21	6.48	2	2	0	0	2.41	0	0	2	0	0	0	0	0	0	0	0	0	0	1.922281434	0.097088044	0.284231019	1.58564131	86.93	162.85	4	197.28	0
OH306.1	0.307	0.0949	0.4296	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.003762085	0.000524278	0.004965227	6.0539	7	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	2.79	0	0	2	0	0	0	0	0	0	0	0	1	0	0.757686352	0.105589836	0.309120521	0.621431624	64.11	117.57	3	155.72	1
OH306.2	0.3095	0.0891	0.6129	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.005367276	0.000492235	0.005005661	6.0542	1	4	2	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	1.07224131	0.098335726	0.287883683	0.886537638	64.11	117.57	3	155.72	0
OH306.3	0.3046	0.0868	0.3294	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.002884615	0.000479529	0.004926411	6.0454	5	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	0.585540936	0.097338378	0.284963887	0.47715873	64.11	117.57	3	155.72	1
OH306.4	0.3076	0.098	0.9453	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.008278163	0.000541404	0.004974931	5.9993	3	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	1.663975371	0.10882634	0.318595579	1.379854832	64.11	117.57	3	155.72	1
OH306.5	0.3077	0.0868	0.6832	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.005982906	0.000479529	0.004976549	6.0589	3	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	1.202219945	0.096357718	0.282092948	0.987457456	64.11	117.57	3	155.72	1
OH306.6	0.3105	0.0846	0.8335	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.00729911	0.000467375	0.005021834	5.9981	6	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	1.453475002	0.093068569	0.272463768	1.216903731	64.11	117.57	3	155.72	1
OH306.7	0.3147	0.0882	0.4717	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.004130762	0.000487263	0.005089762	6.0647	7	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	2.79	0	0	2	0	0	0	0	0	0	0	0	1	0	0.81158255	0.095733981	0.280266921	0.681115673	64.11	117.57	3	155.72	1
OH306.8	0.3104	0.0852	0.5525	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.004838342	0.00047069	0.005020217	6.002	4	4	2	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	0.963771627	0.093758826	0.274484536	0.8061217	64.11	117.57	3	155.72	1
OH306.9	0.3136	0.0858	0.5986	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.005242048	0.000474004	0.005071972	6.0126	8	2	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	1.9	0	0	2	0	0	0	0	0	0	0	0	1	0	1.033532709	0.093455639	0.273596939	0.871843874	64.11	117.57	3	155.72	1
OH306.10	0.3047	0.0829	0.3644	"1,4-Dimethylpiperazine"	CN1CCN(C)CC1	CN1CCN(C)CC1	0.003191117	0.000457983	0.004928028	6.0563	5	4	1	Hydrothermal	90	24	23	Triangle		114.192	114.192	6	2	14.02	14.12	36.04				8.47	2.51			1	0	8	0	22	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	25.77	45.63	3.51	4.7	9.02	5.44	128.22	235.13	311.44	257.85	53.59	300.22	11.21	6.48	2	2	0	0	3.3	0	0	2	0	0	0	0	0	0	0	0	1	0	0.647544294	0.092934369	0.272070889	0.526908627	64.11	117.57	3	155.72	1
OH306.11	0.3069	0.0923	0.7296	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.008276425	0.000509914	0.00496361	6.0563	5	2	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	1.66742059	0.102730427	0.30074943	1.366581138	52.19	96.48	2	144.95	0
OH306.12	0.3118	0.088	0.5796	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.006574858	0.000486158	0.005042859	6.0489	7	1	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	1.303795534	0.096405284	0.2822322	1.086950956	52.19	96.48	2	144.95	1
OH306.13	0.3146	0.0911	0.4701	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.005332713	0.000503284	0.005088145	6.0256	2	2	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	1.048066299	0.098913128	0.289574062	0.885009494	52.19	96.48	2	144.95	0
OH306.14	0.3103	0.0812	0.1885	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.002138303	0.000448592	0.005018599	6.0258	8	1	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.41	1	0	1	0	0	0	0	0	0	0	0	0	0	0.426075735	0.0893858	0.261682243	0.354858014	52.19	96.48	2	144.95	1
OH306.15	0.3096	0.0882	0.3826	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.004340132	0.000487263	0.005007278	6.0105	8	1	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.41	1	0	1	0	0	0	0	0	0	0	0	0	0	0.866764742	0.097310995	0.284883721	0.72209168	52.19	96.48	2	144.95	1
OH306.16	0.3126	0.083	0.3622	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.004108719	0.000458536	0.005055798	6.0823	6	4	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	0.812674618	0.090695011	0.265515035	0.675520582	52.19	96.48	2	144.95	0
OH306.17	0.3127	0.0928	0.5062	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.005742224	0.000512676	0.005057415	6.0179	4	2	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	1.135406779	0.10137115	0.296770067	0.954190637	52.19	96.48	2	144.95	0
OH306.18	0.3132	0.0928	0.3217	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.003649296	0.000512676	0.005065502	6.0892	3	2	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	0.720421277	0.101209319	0.296296296	0.599306239	52.19	96.48	2	144.95	0
OH306.19	0.3095	0.0862	0.7132	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.008090387	0.000476214	0.005005661	6.0553	5	2	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	1.616247642	0.095135125	0.278513732	1.336083642	52.19	96.48	2	144.95	0
OH306.20	0.3094	0.0865	0.1629	"N,N-Dimethylethylenediamine"	CN(C)CCN	CN(C)CCN	0.001847903	0.000477872	0.005004043	6.0447	7	3	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	10.95	11.17	27.94				9.48	6.63			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	2	2.63	0	58	32	3	22.37	38.06	3.12	4.54	9.07	5.26	104.38	192.95	289.9	227.82	62.07	271.02	18.87	29.26	2	2	1	2	2.89	1	0	1	0	0	0	0	0	0	0	0	0	0	0.36928188	0.095497077	0.279573368	0.305706244	52.19	96.48	2	144.95	1
OH306.21	0.305	0.0843	0.6924	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.005400136	0.000465718	0.00493288	6.023	7	2	1	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	1.094722592	0.094410873	0.276393443	0.896585706	72	127.43	3.5	154.4	1
OH306.22	0.3117	0.0883	0.5969	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.004655316	0.000487816	0.005041242	6.0492	7	2	2	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	0.923446283	0.096764973	0.28328521	0.76957553	72	127.43	3.5	154.4	1
OH306.23	0.307	0.0961	0.3977	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.003101724	0.000530907	0.004965227	5.9899	3	2	1	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	0.624689314	0.106925008	0.313029316	0.517825739	72	127.43	3.5	154.4	0
OH306.24	0.3167	0.0843	0.5041	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.003931555	0.000465718	0.005122109	6.0353	2	2	1	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	0.767565587	0.090923007	0.266182507	0.651426541	72	127.43	3.5	154.4	0
OH306.25	0.3103	0.0945	0.7841	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.006115318	0.000522068	0.005018599	6.016	8	1	2	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	1.89	1	0	1	0	0	0	0	0	0	0	1	0	0	1.218530879	0.104026578	0.30454399	1.01650903	72	127.43	3.5	154.4	1
OH306.26	0.3062	0.0829	0.6438	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.005021097	0.000457983	0.004952289	6.058	4	2	1	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	1.01389422	0.092479106	0.27073808	0.828837358	72	127.43	3.5	154.4	0
OH306.27	0.3065	0.0834	0.7723	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.006023288	0.000460745	0.004957141	6.0383	8	1	2	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	1.89	1	0	1	0	0	0	0	0	0	0	1	0	0	1.21507313	0.092945817	0.272104405	0.997513916	72	127.43	3.5	154.4	1
OH306.28	0.3097	0.0871	0.6603	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.005149783	0.000481186	0.005008895	6.0718	4	2	1	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	1.028127446	0.096066336	0.28123991	0.848147632	72	127.43	3.5	154.4	0
OH306.29	0.3121	0.087	0.2617	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.002041039	0.000480634	0.005047711	6.0526	8	2	2	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	1.89	1	0	1	0	0	0	0	0	0	0	1	0	0	0.404349411	0.095218155	0.278756809	0.337216925	72	127.43	3.5	154.4	1
OH306.30	0.3047	0.0823	1.0573	1-(2-aminoethyl)piperidine	NCCN1CCCCC1	NCCN1CCCCC1	0.008246048	0.000454669	0.004928028	5.9987	3	2	2	Hydrothermal	90	24	23	Triangle		128.219	128.219	7	2	15.96	15.97	40.08				9.61	6.91			1	0	9	0	25	0	0	0	3	0	6	6	6	1	1	0	2	1.85	1	203	94	8	26.7	49.5	3.35	5.33	10.63	6.02	143.99	254.86	308.8	251.99	56.81	293.21	15.59	29.26	2	2	1	2	2.24	1	0	1	0	0	0	0	0	0	0	1	0	0	1.673295484	0.092261744	0.270101739	1.374639135	72	127.43	3.5	154.4	0
MD37.1	0.3114	0.0836	0.5481	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.006217528	0.00046185	0.00503639	6.0456	5	1	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	1.234520816	0.091702663	0.268464997	1.028438603	51.77	94.5	2	150.77	0
MD37.2	0.284	0.0765	0.2559	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.002902875	0.000422626	0.00459324	6.1566	4	4	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.63198849	0.092010496	0.269366197	0.47150611	51.77	94.5	2	150.77	0
MD37.3	0.2795	0.0805	0.4086	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.00463507	0.000444724	0.004520459	6.0236	8	4	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	1.025353866	0.098380346	0.288014311	0.769485099	51.77	94.5	2	150.77	0
MD37.4	0.3923	0.0833	0.5761	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.006535154	0.000460193	0.006344816	6.2406	6	4	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	1.02999897	0.07253055	0.212337497	1.047199691	51.77	94.5	2	150.77	0
MD37.5	0.3628	0.0817	0.3345	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.003794496	0.000451354	0.005867702	5.9954	7	4	1	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.646674993	0.076921732	0.225192944	0.632901224	51.77	94.5	2	150.77	0
MD37.6	0.3222	0.0819	0.0672	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.000762302	0.000452459	0.005211063	6.119	7	4	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.146285392	0.08682657	0.254189944	0.124579561	51.77	94.5	2	150.77	0
MD37.7	0.3	0.0813	0.7899	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.008960456	0.000449144	0.004852014	6.099	4	1	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	1.846749892	0.092568573	0.271	1.469167989	51.77	94.5	2	150.77	0
MD37.8	0.3312	0.0818	0.3953	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.004484198	0.000451906	0.005356623	6.1017	7	4	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.837131549	0.084364018	0.246980676	0.734909633	51.77	94.5	2	150.77	0
MD37.9	0.33	0.0897	0.3447	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.003910203	0.00049555	0.005337215	6.2262	6	4	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.732629778	0.092848049	0.271818182	0.628023931	51.77	94.5	2	150.77	0
MD37.10	0.3085	0.0818	0.4153	"N-methyl-1,3-propanediamine"	CNCCCN	CNCCCN	0.004711074	0.000451906	0.004989487	5.9957	6	4	2	Hydrothermal	90	24	23	Triangle		88.154	88.154	4	2	11.11	11.17	27.51				10.35	8.06			0	0	6	0	17	0	0	0	6	0	0	0	0	1	0	0	3	2.34	0	70	35	3	17.92	38.43	2.6	5.15	10.28	5.15	103.54	188.99	301.54	211.8	89.74	278.25	23.29	38.05	2	2	2	3	3	1	1	0	0	0	0	0	0	0	0	0	0	0	0.944199978	0.090571678	0.265153971	0.785742082	51.77	94.5	2	150.77	0
MD39.1	0.2954	0.0821	0.4252	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.004161243	0.000453564	0.004777616	6.171	7	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	0.870987381	0.094935129	0.277928233	0.67432236	60.25	108.13	2.5	128.46	0
MD39.2	0.2833	0.0879	0.4258	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.004167115	0.000485606	0.004581918	6.0908	5	2	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	0.909469587	0.10598309	0.310271797	0.684165498	60.25	108.13	2.5	128.46	0
MD39.3	0.2991	0.0825	0.7476	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.007316429	0.000455773	0.004837458	6.1131	2	2	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	1.512453313	0.094217552	0.275827482	1.196844267	60.25	108.13	2.5	128.46	0
MD39.4	0.3192	0.0813	0.9663	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.009456748	0.000449144	0.005162542	5.9782	5	2	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	1.831800591	0.087000539	0.254699248	1.581872189	60.25	108.13	2.5	128.46	0
MD39.5	0.4119	0.0805	0.6617	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.006475764	0.000444724	0.006661815	6.2626	6	2	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	0.972072015	0.066757239	0.195435785	1.034037556	60.25	108.13	2.5	128.46	0
MD39.6	0.3083	0.0828	0.4	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.003914622	0.000457431	0.004986253	6.0714	6	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	0.785082984	0.091738385	0.268569575	0.64476432	60.25	108.13	2.5	128.46	0
MD39.7	0.2893	0.0889	0.6871	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.006724342	0.00049113	0.004678958	6.0777	8	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	1.437145081	0.104965748	0.307293467	1.106395857	60.25	108.13	2.5	128.46	0
MD39.8	0.2891	0.0789	0.5403	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.005287676	0.000435885	0.004675724	6.0938	7	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	1.130878569	0.093223025	0.272915946	0.867714036	60.25	108.13	2.5	128.46	0
MD39.9	0.5242	0.0721	0.5488	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.005370862	0.000398318	0.008478085	5.8957	5	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	0.633499365	0.046982111	0.137542923	0.910979444	60.25	108.13	2.5	128.46	0
MD39.10	0.2749	0.085	0.5666	"2,2-dimethyl-1,3-propanediamine"	CC(C)(CN)CN	CC(C)(CN)CN	0.005545062	0.000469585	0.004446062	6.0863	3	1	2	Hydrothermal	90	24	23	Triangle		102.181	102.181	5	2	12.59	13.01	31.49				9.88	8.14			0	0	7	0	20	0	0	0	7	0	0	0	0	1	0	0	2	3.36	0	76	44	6	29.31	38.59	3.5	4.08	8.14	6.35	120.49	216.26	256.91	193.47	63.44	243.39	13.52	52.04	2	2	2	4	2.41	2	0	0	0	0	0	0	0	0	0	0	0	0	1.247185142	0.105618128	0.309203347	0.911072769	60.25	108.13	2.5	128.46	0
OH311.1	0.3059	0.085	0.1597	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.001945047	0.000469585	0.004947437	6.009	6	4	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	1.79	0	1	1	0	0	1	0	0	0	0	0	0	0	0.393142315	0.094914754	0.277868585	0.323688908	39.12	68.19	2	128.73	0
OH311.2	0.3095	0.082	0.3223	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.003925413	0.000453011	0.005005661	6.0526	6	4	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	1.79	0	1	1	0	0	1	0	0	0	0	0	0	0	0.784194882	0.090499771	0.264943457	0.64854996	39.12	68.19	2	128.73	0
OH311.3	0.309	0.0905	0.4198	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.005112903	0.00049997	0.004997574	6.0298	8	2	2	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	0.382	0	1	1	0	0	1	0	0	0	0	0	0	0	1.023076965	0.100042464	0.292880259	0.847939042	39.12	68.19	2	128.73	1
OH311.4	0.3074	0.0813	0.2951	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.003594134	0.000449144	0.004971697	6.014	3	2	2	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	2.26	0	1	1	0	0	1	0	0	0	0	0	0	0	0.722919098	0.090340182	0.264476252	0.597627937	39.12	68.19	2	128.73	0
OH311.5	0.3065	0.0873	0.3864	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.004706112	0.000482291	0.004957141	6.0554	8	2	2	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	0.382	0	1	1	0	0	1	0	0	0	0	0	0	0	0.949360134	0.097292204	0.284828711	0.77717601	39.12	68.19	2	128.73	1
OH311.6	0.3069	0.0874	0.678	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.008257618	0.000482844	0.00496361	6.0117	6	4	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	1.79	0	1	1	0	0	1	0	0	0	0	0	0	0	1.663631585	0.097276699	0.284783317	1.373591197	39.12	68.19	2	128.73	0
OH311.7	0.3114	0.0897	0.484	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.005894819	0.00049555	0.00503639	6.0101	6	4	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	1.79	0	1	1	0	0	1	0	0	0	0	0	0	0	1.170445254	0.098393886	0.28805395	0.980818771	39.12	68.19	2	128.73	0
OH311.8	0.3085	0.0835	0.2605	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.003172728	0.000461298	0.004989487	6.0529	4	2	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	2.26	0	1	1	0	0	1	0	0	0	0	0	0	0	0.635882555	0.092453975	0.270664506	0.524166587	39.12	68.19	2	128.73	0
OH311.9	0.3058	0.089	0.4573	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.00556963	0.000491683	0.004945819	6.0377	6	4	1	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	1.79	0	1	1	0	0	1	0	0	0	0	0	0	0	1.126128817	0.09941383	0.291039895	0.922475364	39.12	68.19	2	128.73	0
OH311.10	0.3057	0.0839	0.1872	2-methylimidazole	Cc1[nH]ccn1	Cc1ncc[nH]1	0.00227998	0.000463508	0.004944202	6.0194	3	2	2	Hydrothermal	90	24	23	Triangle		82.106	82.106	4	2	8.74	8.9	23.45	10.72	13.92		7.52				0	1	1	5	12	0	0	0	1	0	5	5	5	0.25	0	1	0	2.18	1	39	26	2	16.6	31.97	2.93	3.81	7.53	4.49	78.23	136.37	257.46	187.13	70.33	209.31	48.15	28.68	1	1	1	1	2.26	0	1	1	0	0	1	0	0	0	0	0	0	0	0.461142083	0.093747739	0.274452077	0.378771894	39.12	68.19	2	128.73	0
OH311.11	0.3081	0.0853	0.3676	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.003191526	0.000471242	0.004983018	6.0264	7	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	1.53	1	0	2	0	0	0	0	0	0	0	0	1	0	0.640480596	0.094569613	0.276858163	0.529590851	41	72.75	1.67	94.14	2
OH311.12	0.3098	0.0843	0.4542	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.003943393	0.000465718	0.005010513	6.0151	2	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.75	1	0	2	0	0	0	0	0	0	0	0	1	0	0.787023842	0.092948084	0.272111039	0.655582276	41	72.75	1.67	94.14	1
OH311.13	0.3062	0.0902	0.7309	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.00634572	0.000498312	0.004952289	6.0245	4	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.75	1	0	2	0	0	0	0	0	0	0	0	1	0	1.281371168	0.100622622	0.294578707	1.053318905	41	72.75	1.67	94.14	2
OH311.14	0.3093	0.0849	0.8715	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.007566418	0.000469032	0.005002426	6.0429	6	2	1	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.47	1	0	2	0	0	0	0	0	0	0	0	1	0	1.512549665	0.093760961	0.274490786	1.252116994	41	72.75	1.67	94.14	2
OH311.15	0.3094	0.0858	0.8613	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.007477861	0.000474004	0.005004043	6.0269	6	2	1	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.47	1	0	2	0	0	0	0	0	0	0	0	1	0	1.494363702	0.094724268	0.277310924	1.240747439	41	72.75	1.67	94.14	2
OH311.16	0.3135	0.084	0.4214	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.003658621	0.00046406	0.005070354	6.0443	8	1	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	0.927	1	0	2	0	0	0	0	0	0	0	0	1	0	0.721571146	0.091524216	0.267942584	0.605301075	41	72.75	1.67	94.14	3
OH311.17	0.3124	0.091	0.7881	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.006842334	0.000502732	0.005052563	6.0116	2	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.75	1	0	2	0	0	0	0	0	0	0	0	1	0	1.354230138	0.099500359	0.291293214	1.138188459	41	72.75	1.67	94.14	1
OH311.18	0.313	0.0885	0.7043	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.006114777	0.000488921	0.005062268	6.0342	7	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	1.53	1	0	2	0	0	0	0	0	0	0	0	1	0	1.207912632	0.096581337	0.282747604	1.013353364	41	72.75	1.67	94.14	2
OH311.19	0.3104	0.085	0.5699	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.004947908	0.000469585	0.005020217	6.0647	7	1	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	1.53	1	0	2	0	0	0	0	0	0	0	0	1	0	0.985596419	0.093538735	0.273840206	0.815853649	41	72.75	1.67	94.14	2
OH311.20	0.3107	0.0806	0.5966	1-amino-4-methylpiperazine	CN1CCN(N)CC1	CN1CCN(N)CC1	0.005179719	0.000445277	0.005025069	6.0151	3	2	2	Hydrothermal	90	24	23	Triangle		115.18	115.18	5	3	13.4	13.59	35.23				7.71	3.71	-4.28		1	0	8	0	21	0	0	0	2	0	6	6	6	1	1	0	0	2.19	1	115	62	7	26.29	44.44	3.39	4.59	8.97	5.07	122.99	218.24	282.43	239.81	42.62	228	54.43	32.5	3	3	1	2	2.75	1	0	2	0	0	0	0	0	0	0	0	1	0	1.030775691	0.088611088	0.259414226	0.8611193	41	72.75	1.67	94.14	1
MD43.1	0.2872	0.0807	0.932	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.005408668	0.000445829	0.004644994	6.238	3	3	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	1.164407834	0.095980582	0.280988858	0.867051586	103.87	193.58	5	251.93	0
MD43.2	0.3172	0.0996	0.9318	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.005407507	0.000550243	0.005130196	6.3606	6	1	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	1.054054749	0.107255714	0.313997478	0.850156768	103.87	193.58	5	251.93	0
MD43.3	0.4843	0.0887	0.7239	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.004201003	0.000490025	0.007832767	5.9606	5	4	1	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	0.536336989	0.062560964	0.18315094	0.704795291	103.87	193.58	5	251.93	0
MD43.4	0.4109	0.0838	0.8833	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.005126047	0.000462955	0.006645641	5.9928	8	1	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	0.771339782	0.069662997	0.203942565	0.85536769	103.87	193.58	5	251.93	0
MD43.5	0.5214	0.0747	0.4576	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.002655586	0.000412682	0.0084328	6.0211	3	4	1	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	0.31491158	0.048937734	0.143268124	0.441046694	103.87	193.58	5	251.93	0
MD43.6	0.3253	0.0815	1.5624	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.009067063	0.000450249	0.0052612	5.9852	7	1	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	1.723383017	0.085579122	0.250537965	1.514913927	103.87	193.58	5	251.93	0
MD43.7	0.2815	0.0771	1.1035	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.006403932	0.000425941	0.004552806	6.1015	5	4	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	1.406590177	0.093555701	0.273889876	1.049566879	103.87	193.58	5	251.93	0
MD43.8	0.3725	0.0911	0.8476	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.00491887	0.000503284	0.006024584	6.4495	8	2	1	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	0.816466392	0.083538443	0.244563758	0.762674623	103.87	193.58	5	251.93	0
MD43.9	0.4362	0.0851	0.5445	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.003159892	0.000470137	0.007054828	6.1162	7	1	2	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	0.447904953	0.066640489	0.195093994	0.516643061	103.87	193.58	5	251.93	0
MD43.11	0.3064	0.0948	1.017	"N,N,N',N'-Tetramethyl-1,6-hexanediamine"	CN(C)CCCCCCN(C)C	CN(C)CCCCCCN(C)C	0.005901948	0.000523725	0.004955523	6.1739	3	3	1	Hydrothermal	90	24	23	Triangle		172.316	172.316	10	2	23.24	22.25	56.72				10.09	9.49			0	0	12	0	35	0	0	0	12	0	0	0	0	1	0	0	7	2.91	0	876	268	9	30.42	73.87	4.08	7.82	15.1	5.3	207.74	387.16	503.86	364.04	139.82	490.35	13.51	6.48	2	2	0	0	1.94	0	0	2	0	0	0	0	0	0	0	0	0	0	1.190983744	0.105685123	0.309399478	0.955951276	103.87	193.58	5	251.93	0
MD45.1	0.3739	0.0812	0.9321	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.006420969	0.000448592	0.006047226	5.9021	8	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-2.13	0	3	0	0	0	0	0	2	0	0	0	0	0	1.061804034	0.074181369	0.217170366	1.087912648	41.45	62.18	2.67	91.11	2
MD45.2	0.3123	0.0799	0.1655	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.001140082	0.00044141	0.005050946	5.9971	4	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	0	0	3	0	0	0	0	0	2	0	0	0	0	0	0.225716518	0.087391476	0.25584374	0.190105547	41.45	62.18	2.67	91.11	0
MD45.3	0.5117	0.0743	0.9214	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.00634726	0.000410472	0.008275918	6.0314	4	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	0	0	3	0	0	0	0	0	2	0	0	0	0	0	0.766955417	0.049598401	0.145202267	1.05236927	41.45	62.18	2.67	91.11	0
MD45.4	0.4828	0.0981	0.6103	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.004204181	0.000541956	0.007808507	6.2426	6	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-0.615	0	3	0	0	0	0	0	2	0	0	0	0	0	0.538410396	0.069405842	0.203189727	0.673466416	41.45	62.18	2.67	91.11	1
MD45.5	0.3857	0.086	0.9765	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.006726828	0.000475109	0.006238072	6.0084	2	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	0	0	3	0	0	0	0	0	2	0	0	0	0	0	1.078350482	0.076162833	0.222971221	1.119570616	41.45	62.18	2.67	91.11	0
MD45.6	0.308	0.0815	0.8629	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.00594427	0.000450249	0.004981401	5.9961	7	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-1.54	0	3	0	0	0	0	0	2	0	0	0	0	0	1.193292966	0.090386001	0.26461039	0.9913561	41.45	62.18	2.67	91.11	1
MD45.7	0.2985	0.0898	0.442	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.003044811	0.000496102	0.004827754	6.1044	6	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-0.615	0	3	0	0	0	0	0	2	0	0	0	0	0	0.630689008	0.102760517	0.300837521	0.498789574	41.45	62.18	2.67	91.11	1
MD45.8	0.3075	0.0809	0.8123	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.005595701	0.000446934	0.004973314	6.1681	8	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-2.13	0	3	0	0	0	0	0	2	0	0	0	0	0	1.125145432	0.08986647	0.263089431	0.907200182	41.45	62.18	2.67	91.11	2
MD45.9	0.3177	0.0832	0.9045	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.006230841	0.000459641	0.005138282	6.0152	4	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	0	0	3	0	0	0	0	0	2	0	0	0	0	0	1.21263105	0.089454129	0.261882279	1.03584931	41.45	62.18	2.67	91.11	0
MD45.10	0.2938	0.0742	1.0183	"1,3-Diiminoisoindoline"	N=C1NC(=N)c2ccccc12	N=C1NC(=N)c2ccccc12	0.007014776	0.00040992	0.004751739	6.1893	6	4	1	Hydrothermal	90	24	23	Triangle		145.165	145.165	8	3	14.92	15.84	64.26				7.67	4.05			1	1	5	6	19	0	1	1	2	0	9	5	6	0	1	0	0	2.07	2	273	137	15	24.14	51.73	3.85	4.7	8.77	3.53	124.36	186.54	273.34	188.28	85.06	172.26	101.08	59.73	3	3	3	3	-0.615	0	3	0	0	0	0	0	2	0	0	0	0	0	1.476254656	0.086267337	0.252552757	1.13337151	41.45	62.18	2.67	91.11	1
OH314.1	0.3079	0.0809	0.6816	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.00724205	0.000446934	0.004979783	6.0259	4	2	1	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.874	0	0	2	0	0	0	0	0	0	0	0	0	0	1.454290154	0.089749722	0.262747645	1.20182044	45.2	76.65	2.5	139.2	2
OH314.2	0.3058	0.0911	0.1313	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.001395072	0.000503284	0.004945819	6.1137	7	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	0.282070986	0.101759549	0.297907129	0.228187855	45.2	76.65	2.5	139.2	2
OH314.3	0.3113	0.0814	0.4654	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.004944909	0.000449696	0.005034773	6.0958	7	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	0.982151376	0.089318118	0.261484099	0.81119935	45.2	76.65	2.5	139.2	2
OH314.4	0.3078	0.0961	0.6872	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.00730155	0.000530907	0.004978166	6.0963	7	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	1.466714908	0.1066471	0.312215724	1.197701917	45.2	76.65	2.5	139.2	2
OH314.5	0.3093	0.0846	0.3149	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.003345836	0.000467375	0.005002426	6.0706	7	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	0.668842577	0.09342965	0.273520854	0.551154005	45.2	76.65	2.5	139.2	2
OH314.6	0.3114	0.0829	0.7456	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.007922054	0.000457983	0.00503639	6.0001	8	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	1.572962837	0.090934818	0.266217084	1.320320405	45.2	76.65	2.5	139.2	2
OH314.7	0.3086	0.0882	0.146	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.001551261	0.000487263	0.004991105	6.1049	5	2	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	0.310805077	0.097626325	0.28580687	0.254100913	45.2	76.65	2.5	139.2	2
OH314.8	0.3132	0.0828	0.8489	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.009019625	0.000457431	0.005065502	6.0548	8	1	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	1.780598287	0.090303142	0.264367816	1.489665143	45.2	76.65	2.5	139.2	2
OH314.9	0.3142	0.087	0.4998	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.005310412	0.000480634	0.005081676	6.0432	6	2	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	1.045011915	0.094581751	0.276893698	0.878741645	45.2	76.65	2.5	139.2	2
OH314.10	0.3143	0.0898	0.598	2-methylpyrazine	Cc1cnccn1	Cc1cnccn1	0.006353794	0.000496102	0.005083293	6.0116	5	2	2	Hydrothermal	90	24	23	Triangle		94.117	94.117	5	2	9.73	10.3	26.34				1.42	-1.12			0	1	1	6	13	0	0	0	1	0	6	6	6	0.2	0	1	0	1.82	1	71	42	5	18.85	35.91	3.2	4.08	8.09	4	90.4	153.3	278.39	187.25	91.15	232.53	45.86	25.78	2	2	0	0	0.873	0	0	2	0	0	0	0	0	0	0	0	0	0	1.249936568	0.0975947	0.285714286	1.056922231	45.2	76.65	2.5	139.2	2
MD41.1	0.2972	0.089	0.5841	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.005831378	0.000491683	0.004806728	6.0027	3	4	2	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	1.213169972	0.102290542	0.299461642	0.971459214	55.27	100.35	2.5	137.02	0
MD41.2	0.301	0.0826	0.437	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.004362801	0.000456326	0.004868187	6.015	3	3	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.896186077	0.093736305	0.274418605	0.725320262	55.27	100.35	2.5	137.02	0
MD41.3	0.3038	0.0887	0.6715	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.006703939	0.000490025	0.004913472	6.0206	6	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	1.364399334	0.09973099	0.2919684	1.113500067	55.27	100.35	2.5	137.02	1
MD41.4	0.3051	0.0878	0.2701	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.002696551	0.000485053	0.004934498	5.9946	3	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.546469122	0.098298431	0.2877745	0.449829962	55.27	100.35	2.5	137.02	0
MD41.5	0.2966	0.0818	0.5058	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.005049668	0.000451906	0.004797024	5.9938	7	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	1.052666808	0.094205538	0.275792313	0.842481906	55.27	100.35	2.5	137.02	1
MD41.6	0.3133	0.0824	0.3734	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.003727849	0.000455221	0.00506712	6.2999	6	4	2	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.735693925	0.089838211	0.263006703	0.591731464	55.27	100.35	2.5	137.02	1
MD41.7	0.327	0.0791	0.3309	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.003303549	0.00043699	0.005288695	6.1371	5	3	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.624643558	0.082627195	0.241896024	0.538291562	55.27	100.35	2.5	137.02	1
MD41.8	0.3099	0.0815	0.4786	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.004778116	0.000450249	0.00501213	6.2038	3	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.953310484	0.089831843	0.262988061	0.770191835	55.27	100.35	2.5	137.02	0
MD41.9	0.371	0.084	0.3943	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.003936505	0.00046406	0.006000323	5.9776	2	4	1	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	0.656048759	0.077339196	0.226415094	0.658542687	55.27	100.35	2.5	137.02	0
MD41.10	0.3418	0.0874	0.7925	1-methylpiperazine	CN1CCNCC1	CN1CCNCC1	0.007911945	0.000482844	0.005528061	6.0996	7	4	2	Hydrothermal	90	24	23	Triangle		100.165	100.165	5	2	11.97	12.27	30.74				9.33	4.86			1	0	7	0	19	0	0	0	1	0	6	6	6	1	1	0	0	1.82	1	71	42	5	26.15	39.29	3.44	4.1	8.15	5.46	110.53	200.69	274.04	237.73	36.31	259	15.04	15.27	2	2	1	1	3.14	0	1	1	0	0	0	0	0	0	0	0	1	0	1.431233403	0.087344116	0.255705091	1.297125269	55.27	100.35	2.5	137.02	1
