cid	complexity	hbond_acceptors	hbond_donors	rotatable_bond	molecular_formula	molecular_weight	tpsa	total_charge	heavy_atom_count	tautomer_count
44176380	3220	21	10	16	C63H89CoN14O14P	1356.396	473	0	93	1000
91443	834	9	8	9	C19H23N7O6	445.436	207	0	32	85
6274	151	4	3	3	C6H9N3O2	155.157	92	0	11	2
34756	533	10	5	7	C15H23N6O5S+	399.446	184	1	27	3
1060	84	3	1	1	C3H4O3	88.062	54.4	0	6	2
6140	153	3	2	3	C9H11NO2	165.192	63.3	0	12	2
171548	298	4	3	5	C10H16N2O3S	244.309	104	0	16	6
1103	86.1	4	4	11	C10H26N4	202.346	76.1	0	14	1
5960	133	5	3	3	C4H7NO4	133.103	101	0	9	2
6083	481	11	5	4	C10H14N5O7P	347.224	186	0	23	3
5280934	301	2	1	13	C18H30O2	278.436	37.3	0	20	2
6137	97	4	2	4	C5H11NO2S	149.208	88.6	0	9	1
6057	176	4	3	3	C9H11NO3	181.191	83.6	0	13	4
5368396	1270	2	2	10	C40H56O2	568.886	40.5	0	42	1
1110	92.6	4	2	3	C4H6O4	118.088	74.6	0	8	3
493570	680	7	5	5	C17H20N4O6	376.369	155	0	27	3
124886	389	8	6	9	C10H17N3O6S	307.321	160	0	20	6
6323481	497	11	3	15	C13H24NO10P	385.306	172	0	25	1
750	42.9	3	2	1	C2H5NO2	75.067	63.3	0	5	1
1050	162	4	2	2	C8H9NO3	167.164	70.4	0	12	4
586	134	3	3	3	C4H9N3O2	131.135	90.4	0	9	1
6305	245	3	3	3	C11H12N2O2	204.229	79.1	0	15	11
1130	269	5	2	4	C12H17N4OS+	265.355	104	1	18	9
5280793	678	1	1	5	C28H44O	396.659	20.2	0	29	1
5280581	327	2	1	15	C20H34O2	306.49	37.3	0	22	1
9750	171	4	4	5	C6H13N3O3	175.188	118	0	12	3
6037	767	9	6	9	C19H19N7O6	441.404	209	0	32	648
14985	503	2	1	12	C29H50O2	430.717	29.5	0	31	9
6306	103	3	2	3	C6H13NO2	131.175	63.3	0	9	1
4055	289	2	0	0	C11H8O2	172.183	34.1	0	13	3
145742	103	3	2	1	C5H9NO2	115.132	49.3	0	8	1
190	127	4	2	0	C5H5N5	135.13	80.5	0	10	8
6267	134	4	3	3	C4H8N2O3	132.119	106	0	9	3
54687	656	7	4	11	C23H36O7	424.534	124	0	30	4
5324346	327	7	1	9	C15H21F3N2O2	318.34	56.8	0	22	2
60846	608	6	2	10	C24H29N5O3	435.528	112	0	32	14
5362129	619	6	2	10	C23H32N2O5	416.518	95.9	0	30	1
71398	303	4	4	5	C18H22O4	302.37	80.9	0	22	998
82153	910	7	2	2	C24H31FO6	434.504	93.1	0	31	3
2284	191	3	2	4	C10H12ClNO2	213.661	63.3	0	14	1
444007	1280	10	8	23	C37H49N7O9S	767.899	276	0	54	96
942	147	2	0	1	C10H14N2	162.236	16.1	0	12	1
3958	443	3	2	1	C15H10Cl2N2O2	321.157	61.7	0	21	27
59768	288	5	2	10	C16H25NO4	295.379	67.8	0	21	1
4771	112	1	1	2	C10H15N	149.237	26	0	11	1
52195	398	2	2	6	C20H24N2O	308.425	55.1	0	23	2
33741	282	3	1	4	C16H25NO2	263.381	32.7	0	19	1
32326	335	9	5	2	C10H15N5O5	285.26	141	0	20	3
2369	286	4	2	11	C18H29NO3	307.434	50.7	0	22	1
3365	358	7	1	5	C13H12F2N6O	306.277	81.6	0	22	1
65028	418	5	2	8	C16H28N2O4	312.41	90.6	0	22	3
12560	1180	14	5	7	C37H67NO13	733.937	194	0	51	6
2519	293	3	0	0	C8H10N4O2	194.194	58.4	0	14	1
5314	284	4	0	11	C14H30N2O4+2	290.404	52.6	2	20	1
5212	838	7	1	7	C22H30N6O4S	474.58	118	0	33	8
71329	672	8	2	11	C19H27N3O5S2	441.561	122	0	29	1
4993	243	4	2	2	C12H13ClN4	248.714	77.8	0	17	46
5770	1000	10	1	10	C33H40N2O9	608.688	118	0	44	1
5472	261	2	0	2	C14H14ClNS	263.783	31.5	0	17	1
5596	553	3	1	5	C25H30NO3+	392.519	46.5	1	29	1
60164	645	3	1	4	C28H28O3	412.529	46.5	0	31	1
4195	263	5	3	6	C12H18N2O4	254.286	93.8	0	18	2
5462340	1030	7	5	16	C33H50N4O6S	630.845	170	0	44	8
4679	490	9	1	7	C16H15F2N3O4S	383.37	106	0	26	15
41781	518	5	3	5	C16H20N4O3S	348.421	109	0	24	51
2771	466	4	0	5	C20H21FN2O	324.399	36.3	0	24	1
77993	582	3	1	6	C22H26N2O2S	382.522	61.6	0	27	20
152946	727	8	2	4	C21H24FN3O4	401.438	82.1	0	29	1
5749	409	3	1	9	C21H34NO3+	348.507	46.5	1	25	1
64143	830	6	4	10	C32H45N3O4S	567.789	127	0	40	30
3762	223	4	4	5	C13H21NO3	239.315	72.7	0	17	10
3476	895	5	3	7	C24H34N4O5S	490.619	133	0	34	12
5362440	952	7	4	12	C36H47N5O4	613.803	118	0	45	4
60754	527	12	3	13	C16H28GdN5O9	591.676	189	0	31	3
38521	245	3	2	2	C10H19N3O2	213.281	82.9	0	15	2
53232	666	5	1	7	C24H36O5	404.547	72.8	0	29	2
3226	107	6	0	3	C3H2ClF5O	184.49	9.2	0	10	1
43708	848	13	3	10	C18H23N9O4S3	525.621	251	0	34	8
5486971	123	3	2	5	C8H17NO2	159.229	63.3	0	11	2
5391	434	3	1	1	C16H13ClN2O2	300.742	52.9	0	21	3
4121	571	7	2	2	C9H11Cl2N3O4S2	360.224	126	0	20	1
4649	160	4	3	1	C7H7NO3	153.137	83.6	0	11	12
65856	333	4	1	6	C19H23NO3	313.397	39.7	0	23	1
4197	419	3	1	1	C12H9N3O	211.224	65.8	0	16	7
4842	227	2	0	4	C10H16Br2N2O2	356.058	40.6	0	16	1
2479	292	3	2	3	C10H16N2O3	212.249	75.3	0	15	5
4463	397	4	1	1	C15H14N4O	266.304	58.1	0	20	2
5361463	481	3	0	6	C18H13Cl4N3O	429.122	39.4	0	26	2
2481	327	3	2	4	C11H16N2O3	224.26	75.3	0	16	5
20279	338	7	3	2	C10H12ClN5O3	285.688	119	0	19	3
56959	531	6	2	9	C24H33N3O4	427.545	74.3	0	31	3
4075	160	4	3	1	C7H7NO3	153.137	83.6	0	11	9
60854	573	5	1	4	C21H21ClN4OS	412.936	76.7	0	28	18
54746	713	4	2	8	C26H37N5O2	451.615	71.7	0	33	2
5905	386	5	3	2	C9H11IN2O5	354.1	99.1	0	17	3
2955	306	4	2	2	C12H12N2O2S	248.3	94.6	0	17	1
441383	693	7	0	8	C26H31Cl2N5O3	532.466	64.9	0	36	1
1775	350	2	2	2	C15H12N2O2	252.273	58.2	0	19	5
247839	650	3	1	1	C22H32O3	344.495	54.4	0	25	15
5281011	956	10	6	1	C22H24N2O8	444.44	182	0	32	420
448537	286	2	2	4	C18H20O2	268.356	40.5	0	20	9
24757945	1230	14	9	10	C29H38N4O10	602.641	243	0	43	168
2812	396	1	0	4	C22H17ClN2	344.842	17.8	0	25	1
6116	25.5	4	0	0	C4H6CaO4	158.166	80.3	0	9	1
5333	211	4	2	1	C6H8N2O2S	172.202	94.6	0	11	1
2578	156	3	1	4	C5H9Cl2N3O2	214.046	61.8	0	12	2
5344	374	6	2	3	C11H13N3O3S	267.303	107	0	18	10
4171	215	4	2	9	C15H25NO3	267.369	50.7	0	19	1
688020	235	1	0	3	C13H17NO	203.285	20.3	0	15	1
5095	287	2	1	7	C16H24N2O	260.381	32.3	0	19	32
3784	685	8	1	6	C19H21N3O5	371.393	104	0	27	5
2140	391	4	3	3	C11H9I3N2O4	613.916	95.5	0	20	6
7741	64.7	2	2	2	C5H9N3	111.148	54.7	0	8	5
5284627	556	9	1	3	C12H21NO8S	339.359	124	0	22	1
42008	818	12	2	9	C15H17N7O5S3	471.525	239	0	30	2
2179	601	6	2	5	C21H19N3O3S	393.461	88.7	0	28	2
2153	267	3	1	0	C7H8N4O2	180.167	69.3	0	13	4
152951	887	8	5	9	C23H36N6O5S	508.638	189	0	35	12
5920	402	5	3	5	C15H12I3NO4	650.977	92.8	0	23	4
3676	228	2	1	5	C14H22N2O	234.343	32.3	0	17	12
4674	243	8	6	4	C3H11NO7P2	235.069	161	0	13	1
26987	376	2	0	6	C21H26ClNO	343.895	12.5	0	24	1
441184	962	19	14	9	C25H43NO18	645.608	321	0	44	1
5656	279	3	1	5	C17H27NO2	277.408	32.7	0	20	1
23667301	630	5	0	2	C18H21NaO5S	372.411	91.9	0	25	2
5282226	693	9	3	13	C26H35F3O6	500.555	96.2	0	35	1
443958	1090	8	1	4	C28H35FO7	502.579	99.1	0	36	6
54841	237	2	1	6	C17H21NO	255.361	21.3	0	19	2
5360373	2580	31	20	36	C55H84N17O21S3+	1415.555	685	1	96	1000
2708	250	3	1	9	C14H19Cl2NO2	304.211	40.5	0	19	1
104758	790	8	4	9	C21H22N4O6S	458.489	177	0	32	20
5288826	494	4	2	0	C17H19NO3	285.343	52.9	0	21	2
2474	321	2	1	5	C18H28N2O	288.435	32.3	0	21	3
3033538	395	4	0	4	C19H27N5	325.46	37.2	0	24	8
4725	344	4	4	5	C10H15N5O3	253.262	126	0	18	9
464205	354	8	3	5	C9H14N5O4P	287.216	136	0	19	3
21319	758	8	2	4	C19H17ClFN3O5S	453.869	138	0	30	2
150610	893	9	5	7	C22H25N3O7S	475.516	182	0	33	114
40973	605	1	1	2	C22H30O	310.481	20.2	0	23	1
5746	757	8	3	4	C15H18N4O5	334.332	147	0	24	42
82146	551	2	1	3	C24H28O2	348.486	37.3	0	26	4
60753	443	5	2	14	C20H36N2O3S	384.579	78	0	26	1
40839	1570	10	5	7	C43H55N5O7	753.941	165	0	55	2
2732	564	5	3	2	C14H11ClN2O4S	338.762	118	0	22	2
4737	305	3	2	4	C11H18N2O3	226.276	75.3	0	16	5
3121	93.4	2	1	5	C8H16O2	144.214	37.3	0	10	2
3000502	2470	23	27	19	C50H88N28O15	1321.435	737	0	93	1001
1983	139	2	2	1	C8H9NO2	151.165	49.3	0	11	6
123631	545	8	1	8	C22H24ClFN4O3	446.907	68.7	0	31	3
5284371	509	4	1	1	C18H21NO3	299.37	41.9	0	22	3
10531	1160	6	3	4	C33H37N5O5	583.689	118	0	43	4
2160	331	1	0	3	C20H23N	277.411	3.2	0	21	1
5790	386	6	3	2	C9H11FN2O5	246.194	99.1	0	17	3
4659569	372	5	2	2	C14H11NO5	273.244	103	0	20	65
9878	787	5	2	1	C22H29FO4	376.468	74.6	0	27	6
11963622	119	12	0	0	C5FeN6O-2	215.941	137	-2	13	1
62859	202	16	12	10	C14H26CaO16	490.424	323	0	31	1
5284570	494	4	1	0	C17H19NO3	285.343	49.8	0	21	10
3715	506	4	1	4	C19H16ClNO4	357.79	68.5	0	25	5
4091	132	1	3	2	C4H11N5	129.167	91.5	0	9	3
4095	346	2	0	7	C21H27NO	309.453	20.3	0	23	2
2249	263	4	3	8	C14H22N2O3	266.341	84.6	0	19	3
5447130	261	5	2	2	C6H6N4O4	198.138	126	0	14	3
17753757	1440	11	2	6	C43H68ClNO11	810.463	158	0	56	5
4594	453	6	1	5	C17H19N3O3S	345.417	96.3	0	24	15
1046	115	3	1	1	C5H5N3O	123.115	68.9	0	9	2
4167	349	2	0	2	C20H23NS	309.471	28.5	0	22	1
2678	443	5	1	8	C21H25ClN2O3	388.892	53	0	27	1
39186	565	6	0	7	C22H26N2O4S	414.52	84.4	0	29	2
4976	296	1	1	4	C19H21N	263.384	12	0	20	1
2148	222	4	3	3	C9H10N2O3	194.19	92.4	0	14	7
2092	511	8	2	8	C19H27N5O4	389.456	112	0	28	6
5576	197	3	0	0	C6H9NO3	143.142	46.6	0	10	1
115355	524	8	0	2	C14H10F3NO5	329.231	97	0	23	8
2789	423	2	0	1	C16H13ClN2O2	300.742	40.6	0	21	3
4201	329	3	3	1	C9H15N5O	209.253	88.9	0	15	4
2723601	225	2	3	0	C5H5N5S	167.19	111	0	11	26
8226	549	3	3	4	C20H25N3O2	339.439	68.4	0	25	4
6729	514	2	0	6	C28H33ClN2	433.036	6.5	0	31	1
2733	185	2	1	0	C7H4ClNO2	169.564	38.3	0	11	2
2145	321	3	2	2	C13H16N2O2	232.283	72.2	0	17	5
4046	483	9	2	2	C17H16F6N2O	378.318	45.2	0	26	1
5215	327	6	2	3	C10H10N4O2S	250.276	106	0	17	6
1125	405	5	6	2	C9H15N5O3	241.251	132	0	17	17
166548	2150	17	14	14	C58H73N7O17	1140.254	377	0	82	1001
3162	276	3	0	6	C17H22N2O	270.376	25.4	0	20	1
13109	609	2	1	2	C21H28O2	312.453	37.3	0	23	8
439260	142	4	4	2	C8H11NO3	169.18	86.7	0	12	8
60613	417	6	4	6	C8H14N3O6P	279.189	146	0	18	3
4205	345	3	0	0	C17H19N3	265.36	19.4	0	20	1
4064	212	4	2	8	C9H18N2O4	218.253	105	0	15	3
62816	117	6	5	11	C11H28ClN5O	281.829	101	0	18	1
5572	314	2	1	5	C20H31NO	301.474	23.5	0	22	1
148211	456	2	0	1	C19H24N2O	296.414	23.6	0	22	1
9051	628	2	0	1	C21H28O2	312.453	34.1	0	23	21
4178	139	2	1	3	C11H17NO	179.263	35.2	0	13	1
71384	404	6	2	3	C11H16N4O4	268.273	98.8	0	19	4
2162	647	7	2	10	C20H25ClN2O5	408.879	99.9	0	28	5
4642	481	4	1	6	C20H28N2O3	344.455	62.1	0	25	1
5546	307	7	3	1	C12H11N7	253.269	130	0	19	40
41744	1350	16	5	11	C34H36F3NO13	723.651	215	0	51	108
4919	301	2	1	5	C19H29NO	287.447	23.5	0	21	1
6041	130	3	3	3	C9H13NO2	167.208	52.5	0	12	3
31072	240	3	0	2	C7H10N2O2S	186.229	64.9	0	12	1
5355	505	6	2	6	C15H23N3O4S	341.426	110	0	23	2
3290	322	3	0	5	C19H24N2S	312.475	31.8	0	22	1
4497	736	8	1	9	C21H26N2O7	418.446	120	0	30	5
2576	281	4	2	9	C12H24N2O4	260.334	90.6	0	18	4
5994	589	2	0	1	C21H30O2	314.469	34.1	0	23	15
26934	110	2	2	2	C9H13NO	151.209	46.2	0	11	1
216239	646	7	3	5	C21H16ClF3N4O3	464.829	92.4	0	32	6
68740	327	8	5	4	C5H10N2O7P2	272.09	153	0	16	1
441140	575	6	0	3	C17H17ClO6	352.767	71.1	0	24	2
4499	704	7	1	7	C20H24N2O6	388.42	110	0	28	5
969472	573	7	0	3	C17H17ClN6O3	388.812	91.8	0	27	1
2118	434	3	0	1	C17H13ClN4	308.769	43.1	0	22	1
16960	249	2	0	5	C16H19BrN2	319.246	16.1	0	19	9
3468	542	2	0	4	C25H30N3+	372.536	9.5	1	28	1
3964	450	3	0	1	C18H18ClN3O	327.812	28.1	0	23	1
54477	369	4	1	6	C16H23BrN2O3	371.275	50.8	0	22	2
446596	694	9	4	17	C26H44O9	500.629	146	0	35	1
6249	562	6	3	4	C16H19N3O4S	349.405	138	0	24	2
6869	547	6	2	5	C16H18N2O5S	350.389	121	0	24	4
51634	190	5	4	4	C10H21NO4	219.281	84.2	0	15	1
4926	285	3	0	4	C17H20N2S	284.421	31.8	0	20	1
5833	818	5	0	2	C24H32O4S	416.576	85.7	0	29	10
4158	249	3	1	4	C14H19NO2	233.311	38.3	0	17	1
4107	236	5	2	7	C11H15NO5	241.243	91	0	17	2
5732	417	2	0	3	C19H21N3O	307.397	37.6	0	23	1
3324	404	8	1	9	C14H19N5O4	321.337	122	0	23	3
5282443	336	2	0	4	C19H22N2	278.399	16.1	0	21	1
29327	315	8	5	2	C8H15N3O7	265.222	152	0	18	2
6256	464	8	3	2	C10H11F3N2O5	296.202	99.1	0	20	3
4917	429	4	0	4	C20H24ClN3S	373.943	35	0	25	1
2913	423	1	0	0	C21H21N	287.406	3.2	0	22	9
145068	2	1	0	0	NO	30.006	18.1	0	2	1
2315	740	10	3	3	C15H14F3N3O4S2	421.409	135	0	27	1
2094	275	2	2	0	C5H4N4O	136.114	65.8	0	10	13
5481173	1020	12	3	8	C22H22N6O7S2	546.573	245	0	37	14
5578	307	7	2	5	C14H18N4O3	290.323	106	0	21	9
60750	426	6	3	2	C9H11F2N3O4	263.201	108	0	18	3
153941	480	4	4	2	C12H15N5O3	277.284	126	0	20	9
9782	805	6	3	2	C22H29FO5	392.467	94.8	0	28	9
34698	1090	14	3	6	C32H32O13S	656.655	189	0	46	4
41867	977	12	6	5	C27H29NO11	543.525	206	0	39	81
3883	480	8	1	5	C16H14F3N3O2S	369.362	87.1	0	25	1
3105	463	6	2	9	C19H29NO5	351.443	84.9	0	25	1
3168	615	4	1	6	C22H22FN3O2	379.435	52.6	0	28	4
5819	420	5	3	5	C15H11I4NO4	776.874	92.8	0	24	2
8378	872	19	13	9	C23H46N6O13	614.65	353	0	42	1
5464321	1040	11	7	3	C23H25ClN2O9	508.908	188	0	35	132
4058	276	3	0	4	C15H21NO2	247.338	29.5	0	18	1
3957	569	3	0	2	C22H23ClN2O2	382.888	42.4	0	27	1
6024	680	8	2	7	C16H16N2O6S2	396.432	167	0	26	6
4893	544	8	1	4	C19H21N5O4	383.408	107	0	28	3
3696	291	2	0	4	C19H24N2	280.415	6.5	0	21	3
5362420	1500	10	3	12	C41H42N4O8	718.807	174	0	53	6
4409	262	2	0	4	C15H16O2	228.291	26.3	0	17	3
23724781	454	5	1	5	C18H24BrNO4	398.297	59.1	0	24	1
5248	270	4	1	14	C14H30O4S	294.45	72	0	19	1
3826	376	3	1	3	C15H13NO3	255.273	59.3	0	19	4
3229	521	8	2	3	C15H17FN4O3	320.324	85.8	0	23	1
5312154	599	8	2	2	C13H11N3O4S2	337.368	136	0	22	8
5281040	891	5	2	12	C35H36ClNO3S	586.187	95.7	0	41	10
3386	308	5	1	6	C17H18F3NO	309.332	21.3	0	22	1
10770	268	3	1	6	C16H23NO2	261.365	38.3	0	19	1
9034	497	3	1	3	C14H18N2O3	262.309	66.5	0	19	3
60835	312	3	1	6	C18H19NOS	297.416	49.5	0	21	1
2726	339	3	0	4	C17H19ClN2S	318.863	31.8	0	21	1
5071	180	1	1	1	C12H21N	179.307	26	0	13	1
37768	819	17	13	10	C22H43N5O13	585.608	332	0	40	2
216326	437	4	2	1	C13H13N3O3	259.265	92.5	0	19	8
5035	655	6	2	7	C28H27NO4S	473.587	98.2	0	34	23
2662	577	7	1	3	C17H14F3N3O2S	381.373	86.4	0	26	1
2435	308	3	2	2	C11H10BrN5	292.14	62.2	0	17	4
18381	746	7	2	4	C19H17Cl2N3O5S	470.321	138	0	30	2
5284592	524	3	1	6	C24H36O3	372.549	46.5	0	27	6
51081	545	7	1	3	C17H20FN3O3	333.363	64.1	0	24	1
2123	148	6	0	3	C9H18N6	210.285	48.4	0	15	1
5253	330	5	3	6	C12H20N2O3S	272.363	86.8	0	18	1
2477	529	6	0	6	C21H31N5O2	385.512	69.6	0	28	3
441314	179	6	5	3	C8H17NO5	207.226	104	0	14	1
55891	850	7	1	15	C30H46NO7P	563.672	110	0	39	8
5281081	500	6	2	4	C14H15N3O5	305.29	130	0	22	16
35370	484	6	2	3	C10H13N5O4	267.245	93.2	0	19	3
444031	607	3	1	7	C28H30N2O2	426.56	55.6	0	32	8
5284603	553	5	1	1	C18H21NO4	315.369	59	0	23	6
4760	304	2	0	1	C15H10O2	222.243	34.1	0	17	2
3397	352	6	1	2	C11H11F3N2O3	276.215	74.9	0	19	3
5509	347	3	1	4	C15H15NO3	257.289	59.3	0	19	15
2756	296	4	3	7	C10H16N6S	252.34	114	0	17	6
3559	451	4	1	6	C21H23ClFNO2	375.868	40.5	0	26	2
392622	1040	9	4	18	C37H48N6O5S2	720.948	202	0	50	16
5359371	408	2	1	2	C19H25NO	283.415	23.5	0	21	3
41684	428	7	1	4	C12H9N3O5S	307.28	142	0	21	3
5568	416	6	0	4	C18H19F3N2S	352.419	31.8	0	24	1
14969	2960	26	19	13	C66H75Cl2N9O24	1449.265	531	0	101	970
564	83.1	3	2	5	C6H13NO2	131.175	63.3	0	9	2
441203	7.6	2	2	0	Cl2H6N2Pt+2	300.046	2	2	5	1
517273	52.4	6	1	0	Al2H2O6Si	180.058	78.5	0	9	1
2082	291	4	2	5	C12H15N3O2S	265.331	92.3	0	18	5
5484727	634	6	2	10	C24H34N2O5	430.545	95.9	0	31	1
2826718	1900	18	16	23	C52H88N10O15	1093.331	412	0	77	1001
2583	354	4	3	6	C16H24N2O3	292.379	70.6	0	21	3
4170	594	5	2	2	C16H16ClN3O3S	365.832	101	0	24	4
5510	386	2	0	3	C19H17NOS	307.411	44.6	0	22	1
6857599	191	6	4	0	C8H16N2O4Pt+2	399.31	127	2	15	3
3025	387	4	1	10	C20H29N3O2	343.471	54.5	0	25	2
65866	1090	8	1	13	C36H41N3O6	611.739	114	0	45	5
3415	120	5	3	1	CH3O5P	126.004	94.8	0	7	1
176870	525	7	1	11	C22H23N3O4	393.443	74.7	0	29	3
2907	212	4	1	5	C7H15Cl2N2O2P	261.083	41.6	0	14	2
25210	125	2	2	4	C5H11ClHgN2O2	367.197	64.4	0	11	3
6915944	739	10	4	5	C14H13N5O5S2	395.408	212	0	26	28
3520	26.3	1	3	0	CH5N3	59.072	75.9	0	4	1
2764	571	7	2	3	C17H18FN3O3	331.347	72.9	0	24	1
444013	614	13	2	19	C20H34GdN5O10	661.767	207	0	36	3
3005573	483	2	0	9	C26H28ClNO	405.966	12.5	0	29	5
4543	307	1	1	3	C19H21N	263.384	12	0	20	113
5978	1750	12	3	10	C46H56N4O10	824.972	171	0	60	1
5362124	619	6	2	10	C24H28N2O5	424.497	95.9	0	31	9
2170	424	3	1	1	C17H16ClN3O	313.785	36.9	0	22	1
3385	199	3	2	0	C4H3FN2O2	130.078	58.2	0	9	9
4991	183	2	0	2	C9H13N2O2+	181.215	33.4	1	13	1
37632	490	4	0	3	C19H18ClN5	351.838	46.3	0	25	1
5311067	757	5	2	2	C22H29FO4	376.468	74.6	0	27	12
2266	147	4	2	8	C9H16O4	188.223	74.6	0	13	3
5717	1010	6	2	9	C31H33N3O6S	575.68	124	0	41	10
657298	223	2	2	2	C7H10N2OS	170.23	73.2	0	11	17
1990	42.9	2	2	0	C2H5NO2	75.067	49.3	0	5	4
439693	356	6	4	2	C11H16N4O4	268.273	112	0	19	2
4114	325	4	0	1	C12H8O4	216.192	48.7	0	16	1
3878	242	5	2	1	C9H7Cl2N5	256.09	90.7	0	16	9
3658	376	4	1	8	C21H27ClN2O2	374.909	35.9	0	26	1
60855	518	8	7	6	C12H20N4O7	332.313	201	0	23	4
104865	839	11	2	11	C27H29N5O6S	551.618	154	0	39	3
5282044	1240	12	7	6	C29H39N5O8	585.658	206	0	42	1000
3156	487	3	0	6	C24H30N2O2	378.516	32.8	0	28	1
2343	739	7	2	5	C15H14ClN3O4S3	431.924	161	0	26	3
126941	704	12	5	9	C20H22N8O5	454.447	211	0	33	84
2554	326	1	1	0	C15H12N2O	236.274	46.3	0	18	2
62886	1560	18	0	26	C65H82N2O18S2	1243.487	258	0	87	1
9354	139	6	4	3	C4H6O4S2	182.208	76.6	0	10	1
27447	600	6	3	4	C16H17N3O4S	347.389	138	0	24	4
1547484	429	2	0	6	C26H28N2	368.524	6.5	0	28	1
241903	1700	12	3	10	C46H58N4O9	810.989	154	0	59	1
4946	257	3	2	6	C16H21NO2	259.349	41.5	0	19	1
3342	271	3	1	4	C15H14O3	242.274	46.5	0	18	1
2803	222	1	2	2	C9H9Cl2N3	230.092	36.4	0	14	2
5328	349	7	2	3	C9H10N4O2S2	270.325	135	0	17	2
60773	483	6	3	8	C13H20N6O4	324.341	147	0	23	6
20824	645	7	3	5	C17H18N2O6S	378.399	149	0	26	9
4020	419	2	1	1	C16H13ClN2O	284.743	35.8	0	20	1
11333	395	11	8	5	C12H22O11	342.297	190	0	23	1
71616	448	8	1	5	C16H14F3N5O	349.317	76.7	0	25	3
10917	134	3	1	3	C7H15NO3	161.201	60.4	0	11	1
3033637	349	8	2	9	C12H21N5O2S2	331.453	140	0	21	2
3033	304	3	2	4	C14H11Cl2NO2	296.147	49.3	0	19	15
6436135	601	5	2	9	C23H28N2O3S	412.548	108	0	29	3
28864	544	2	2	3	C20H26N4O	338.455	51.4	0	25	4
3157	678	9	1	4	C23H25N5O5	451.483	112	0	33	3
6215	960	8	2	2	C24H30F2O6	452.495	93.1	0	32	3
4837	26.5	2	2	0	C4H10N2	86.138	24.1	0	6	1
3291	188	2	1	1	C7H11NO2	141.17	46.2	0	10	5
16231	279	5	4	1	C6H8ClN7O	229.628	159	0	15	33
5280972	1000	11	7	1	C22H24N2O9	460.439	202	0	33	168
48175	964	7	1	5	C25H31ClF2O5	484.965	80.7	0	33	2
60714	471	11	1	5	C17H29GdN4O7	558.69	154	0	29	1
3869	385	4	4	8	C19H24N2O3	328.412	95.6	0	24	7
3000715	308	3	2	4	C11H18N2O2S	242.337	90.3	0	16	5
7638	167	2	1	3	C13H12O2	200.237	29.5	0	15	2
441401	472	6	1	4	C16H20FN3O4	337.351	71.1	0	24	2
46936176	3340	28	6	15	C95H146O28	1736.185	340	0	123	1
2910	758	7	3	2	C14H16ClN3O4S2	389.869	135	0	24	1
8982	699	6	2	5	C21H22N2O5S	414.476	121	0	29	2
2719	309	3	1	8	C18H26ClN3	319.877	28.2	0	22	6
2761171	147	2	1	2	C8H10N2S	166.242	71	0	11	7
5906	141	3	3	2	C9H13NO2	167.208	66.5	0	12	3
6916249	492	3	2	2	C21H29NO2	327.468	43.7	0	24	3
2405	278	5	2	12	C18H31NO4	325.449	60	0	23	1
2165	406	4	2	6	C20H22ClN3O	355.866	48.4	0	25	27
5323714	326	6	0	2	C8H7N3O5	225.16	101	0	16	1
6323490	1870	14	5	5	C46H62N4O11	847.019	206	0	61	548
8280	214	3	0	1	C7H11NO3	157.169	46.6	0	11	1
5291	706	7	2	7	C29H31N7O	493.615	86.3	0	37	72
31307	807	7	4	2	C21H27FO6	394.439	115	0	28	9
5878	503	3	1	0	C19H30O3	306.446	46.5	0	22	2
4474	856	8	1	10	C26H29N3O6	479.533	114	0	35	5
3372	544	8	1	6	C22H26F3N3OS	437.525	55.2	0	30	1
6013	508	2	1	0	C19H28O2	288.431	37.3	0	21	5
64139	519	5	1	1	C14H9ClF3NO2	315.676	38.3	0	21	2
938	114	3	1	1	C6H5NO2	123.111	50.2	0	9	1
2809	488	4	2	2	C16H11ClN2O3	314.725	78.8	0	22	14
5702063	228	2	2	2	C8H8Cl2N4	231.08	76.8	0	14	2
2088	257	8	6	5	C4H13NO7P2	249.096	161	0	14	1
119182	370	8	3	2	C10H11ClFN5O3	303.678	119	0	20	3
12620	190	1	1	20	C22H46O	326.609	20.2	0	23	1
5320	299	4	2	2	C8H10N2O3S	214.239	97.6	0	14	6
5865	764	5	2	2	C21H26O5	358.434	91.7	0	26	27
2796	232	3	0	5	C12H15ClO3	242.699	35.5	0	16	1
2247	599	5	1	8	C28H31FN4O	458.581	42.3	0	34	8
24763	12900	191	116	149	C228H382O191	6179.373	3040	0	419	1
47472	383	2	0	7	C19H17Cl3N2S	411.769	43.1	0	25	3
60961	335	8	4	2	C10H13N5O4	267.245	140	0	19	3
60843	748	6	6	9	C20H21N5O6	427.417	187	0	31	1001
4030	423	4	2	4	C16H13N3O3	295.298	84.1	0	22	31
36523	2390	15	16	31	C55H75N17O13	1182.311	475	0	85	1000
3180	292	3	0	8	C18H27NO2	289.419	29.5	0	21	2
11953884	1600	18	12	3	C47H75NO17	926.107	327	0	65	6
4211	248	0	0	3	C14H10Cl4	320.034	0	0	18	1
18283	388	4	2	2	C10H12N2O4	224.216	78.9	0	16	3
3182	364	5	2	3	C10H14N4O4	254.246	98.9	0	18	1
441278	414	2	1	2	C19H27NO	285.431	23.5	0	21	3
24083	62.2	4	0	0	MgO4S	120.361	88.6	0	6	1
5870	418	2	1	0	C18H22O2	270.372	37.3	0	20	18
5533	611	4	0	5	C19H22ClN5O	371.869	42.4	0	26	1
4032	197	1	1	1	C11H21N	167.296	12	0	12	1
3085017	55.1	2	1	2	C6H12ClNO	149.618	38.6	0	9	1
71158	215	4	2	4	C5H11NO4S	181.206	91.8	0	11	3
15459	247	3	1	3	C12H15NO3	221.256	47.6	0	16	2
2520	606	6	0	13	C27H38N2O4	454.611	64	0	33	1
5577	440	6	1	10	C21H28N2O5	388.464	69.3	0	28	2
443980	1030	8	2	5	C27H36F2O6	494.576	101	0	35	2
9047	376	7	2	4	C11H12N4O3S	280.302	116	0	19	4
4493	515	7	1	1	C12H10F3N3O4	317.224	95.2	0	22	2
25077649	2730	15	16	33	C66H83N17O13	1322.496	475	0	96	996
65513	115	10	8	2	C5H15N3O8P2	307.136	210	0	18	2
5816	154	4	4	3	C9H13NO3	183.207	72.7	0	13	8
5358	405	4	2	6	C14H21N3O2S	295.401	73.6	0	20	11
4848	534	5	1	2	C19H21N5O2	351.41	68.8	0	26	2
2727	345	3	2	4	C10H13ClN2O3S	276.735	83.6	0	17	3
908828	440	4	1	1	C17H21NO3	287.359	41.9	0	21	1
2733526	463	2	0	8	C26H29NO	371.524	12.5	0	28	30
2345	213	2	0	4	C14H12O2	212.248	26.3	0	16	1
5936	144	4	0	4	C6H14FO3P	184.147	35.5	0	11	1
3961	520	5	2	8	C22H23ClN6O	422.917	92.5	0	30	4
5452	432	4	0	4	C21H26N2S2	370.573	57.1	0	25	1
34633	601	6	1	6	C22H25N3O4S	427.519	96.4	0	30	8
5280965	1670	18	12	3	C47H73NO17	924.091	320	0	65	2
4192	471	3	0	1	C18H13ClFN3	325.771	30.2	0	23	1
36294	609	14	10	6	C18H37N5O9	467.52	268	0	32	1
62959	770	10	2	3	C20H15F3N4O3	416.36	99.8	0	30	1
37720	1140	21	6	10	C10H18O21S4	602.473	356	0	35	1
31378	734	6	3	2	C21H29FO5	380.456	94.8	0	27	15
5281078	646	8	1	10	C23H31NO7	433.501	94.5	0	31	4
19150	718	8	3	7	C18H19N3O6S	405.425	164	0	28	4
3393	540	4	0	6	C21H23ClFN3O	387.883	35.9	0	27	1
91270	742	8	2	12	C27H34N2O7	498.576	114	0	36	1
5775	363	3	2	4	C17H19N3O	281.359	47.9	0	21	6
16850	522	5	2	0	C20H12O5	332.311	76	0	25	5
30323	960	11	5	4	C27H29NO10	527.526	186	0	38	54
3440	481	7	3	5	C12H11ClN2O5S	330.739	131	0	21	4
8223	1220	6	3	4	C33H35N5O5	581.673	118	0	43	8
5487	300	4	2	2	C9H8ClN5S	253.708	90.4	0	16	3
5353830	390	6	1	2	C8H6N4O5	238.159	121	0	17	5
34040	681	5	0	5	C24H26BrN3O3	484.394	56.6	0	31	1
65016	745	8	3	12	C25H35N3O6S	505.63	140	0	35	2
4100	419	6	1	1	C5H8N4O3S2	236.264	139	0	14	1
5360515	621	5	2	2	C20H23NO4	341.407	70	0	25	10
5625	749	7	3	6	C22H28N6O3S	456.565	119	0	32	6
129211	539	7	2	11	C20H28N2O5S	408.513	108	0	28	3
41693	459	4	0	8	C22H30N2O2S	386.554	61	0	27	1
60825	331	4	2	2	C8H11N3O3S	229.254	113	0	15	3
60852	342	8	5	9	C9H23NO7P2	319.231	139	0	19	1
3052	184	2	0	2	C10H21N3O	199.298	26.8	0	14	1
3394	286	3	1	3	C15H13FO2	244.265	37.3	0	18	1
6196	681	7	2	4	C19H19N3O5S	401.437	138	0	28	2
6005	374	3	2	0	C17H17NO2	267.328	43.7	0	20	126
43815	402	5	1	4	C19H20FNO3	329.371	39.7	0	24	4
50294	753	8	2	5	C19H17NO7	371.345	121	0	27	1
6230	594	2	1	1	C20H26O2	298.426	37.3	0	22	8
60871	706	12	1	15	C20H32N5O8P	501.477	167	0	34	3
19861	417	2	0	0	C20H22N2	290.41	16.1	0	22	1
25419	211	6	4	2	CH4Cl2O6P2	244.885	115	0	11	1
4914	222	4	1	7	C13H20N2O2	236.315	55.6	0	17	4
5362119	550	7	4	12	C21H31N3O5	405.495	133	0	29	3
6082	189	4	2	4	C11H17NO3	211.261	64.7	0	15	1
57469	294	3	1	2	C14H16N4	240.31	56.7	0	18	2
5584	317	2	0	4	C20H26N2	294.442	6.5	0	22	1
4510	219	9	0	5	C3H5N3O9	227.085	165	0	15	1
441290	898	5	1	6	C32H53N2O4+	529.786	59	1	38	1
6126	426	4	0	2	C21H27NO4S	389.51	74.8	0	27	1
5430	212	3	1	1	C10H7N3S	201.247	69.8	0	14	1
5073	731	6	0	4	C23H27FN4O2	410.493	61.9	0	30	16
47641	342	1	0	5	C21H21N	287.406	3.2	0	22	1
4034	448	2	0	5	C25H27ClN2	390.955	6.5	0	28	1
4735	376	4	4	10	C19H24N4O2	340.427	118	0	25	1
443387	688	6	2	3	C19H23N3O4S	389.47	115	0	27	4
5070	238	7	1	1	C8H5F3N2OS	234.196	76.4	0	15	2
5754	684	5	3	2	C21H30O5	362.466	94.8	0	26	15
6918204	860	26	14	29	C36H62GdN5O21	1058.156	440	0	63	1
60490	275	3	2	2	C11H12N2O2S	236.289	94.8	0	16	2
4236	302	3	1	5	C15H15NO2S	273.35	79.4	0	19	3
2973	739	9	6	23	C25H48N6O8	560.693	206	0	39	4
2564	267	3	0	6	C16H19ClN2O	290.791	25.4	0	20	1
3308	400	3	2	4	C17H21NO3	287.359	62.3	0	21	1
4906	218	2	2	5	C13H20N2O	220.316	41.1	0	16	3
3241	378	1	1	0	C16H15N3	249.317	41.6	0	19	2
441233	116	1	1	1	C9H11N	133.194	26	0	10	1
3763	102	6	0	2	C3H2ClF5O	184.49	9.2	0	10	1
3292	272	2	1	2	C11H12N2O2	204.229	49.4	0	15	4
444795	567	2	1	5	C20H28O2	300.442	37.3	0	22	40
3598	328	2	2	2	C13H6Cl6O2	406.889	40.5	0	21	5
60654	535	4	1	3	C19H20N2O3	324.38	62.4	0	24	6
5280962	971	10	6	1	C22H24N2O8	444.44	182	0	32	168
60838	1200	8	1	5	C33H38N4O6	586.689	113	0	43	1
1349907	119	1	1	0	C4H6N2S	114.166	47.4	0	7	2
441350	211	4	3	3	C10H13NO3	195.218	83.6	0	14	4
5280980	324	5	2	2	C8H9NO5	199.162	87.1	0	14	2
5281071	488	4	1	5	C21H23NO3	337.419	49.8	0	25	24
5280723	432	5	3	13	C20H34O5	354.487	94.8	0	25	3
4004	341	8	0	11	C10H19O6PS2	330.35	128	0	19	1
36462	969	13	3	5	C29H32O13	588.562	161	0	42	4
3647	578	10	3	1	C8H8F3N3O4S2	331.284	135	0	20	1
60947	579	7	3	14	C22H36N2O5S	440.599	113	0	30	1
34312	382	2	1	0	C15H12N2O2	252.273	63.4	0	19	4
4940	441	4	0	5	C20H24N2OS	340.485	48.8	0	24	2
4421	378	5	1	2	C12H12N2O3	232.239	70.5	0	17	5
3675	77.3	2	2	3	C8H12N2	136.198	38	0	10	1
4868	2150	18	18	29	C56H98N16O13	1203.499	491	0	85	1001
4934	474	3	0	7	C23H30NO3+	368.497	35.5	1	27	1
5757	382	2	2	0	C18H24O2	272.388	40.5	0	20	9
4044	292	3	2	3	C15H15NO2	241.29	49.3	0	18	83
119031	431	5	5	8	C15H29N3O5	331.413	128	0	23	34
2022	308	4	3	4	C8H11N5O3	225.208	115	0	16	9
55466	631	25	14	25	C28H54GdN5O20	938.005	431	0	54	1
107807	524	6	2	9	C19H32N2O5	368.474	95.9	0	26	1
6194	288	3	2	5	C8H11Cl2N3O2	252.095	61.4	0	15	9
5587	236	3	0	6	C16H21N3	255.365	19.4	0	19	1
3561	247	1	0	2	C9H4Cl3IO	361.384	9.2	0	14	1
4909	279	2	2	2	C12H14N2O2	218.256	58.2	0	16	3
5359476	804	9	3	6	C18H14N4O5S	398.393	146	0	28	10
2541	660	7	2	7	C24H20N6O3	440.463	119	0	33	7
5504	169	1	1	2	C10H12N2	160.22	24.4	0	12	4
3467	636	12	8	7	C21H43N5O7	477.603	200	0	33	1
5381	547	4	0	5	C21H21NO2S	351.464	64.5	0	25	1
3341	348	4	4	1	C16H16ClNO3	305.758	72.7	0	21	71
31640	503	5	0	2	C17H12ClF3N2O	352.741	32.7	0	24	2
51263	614	6	0	9	C21H32N6O3	416.526	81	0	30	1
5311054	2050	18	18	28	C52H98N16O13	1155.455	491	0	81	1001
3042	326	3	0	8	C19H35NO2	309.494	29.5	0	22	1
4199	316	5	1	5	C17H22N4O	298.39	50.3	0	22	2
4740	426	4	0	5	C13H18N4O3	278.312	75.5	0	20	3
4935	295	5	1	10	C16H26N2O3	294.395	64.8	0	21	1
3702	580	5	2	3	C16H16ClN3O3S	365.832	101	0	24	2
5593	310	3	1	6	C17H20N2O2	284.359	53.4	0	21	1
2381	422	2	1	5	C21H29NO	311.469	23.5	0	23	1
37542	304	7	4	3	C8H12N4O5	244.207	144	0	17	2
4781	389	2	0	5	C19H20N2O2	308.381	40.6	0	23	2
3345	391	2	0	6	C22H28N2O	336.479	23.6	0	25	1
5281106	628	8	2	2	C14H13N3O4S2	351.395	136	0	23	8
4086	177	4	4	4	C11H17NO3	211.261	72.7	0	15	5
287180	482	5	1	3	C17H14N2O3	294.31	70.5	0	22	1
4943	135	1	1	2	C12H18O	178.275	20.2	0	13	2
1986	297	7	2	2	C4H6N4O3S2	222.237	152	0	13	5
110635	702	4	1	1	C22H19N3O4	389.411	74.9	0	29	4
2581	362	2	2	2	C15H12ClNO2	273.716	53.1	0	19	1
3117	201	4	0	7	C10H20N2S4	296.524	121	0	16	1
9270	758	4	0	5	C24H32O4	384.516	52.6	0	28	1
1676	268	3	2	2	C8H10N4O2	194.194	78.1	0	14	11
16666	120	1	1	1	C10H20O	156.269	20.2	0	11	1
5281099	1220	14	7	3	C33H47NO13	665.733	231	0	47	1
2762	449	7	1	2	C12H10N2O5	262.221	88.4	0	19	1
446987	138	4	2	1	C3H7O4P	138.059	70.1	0	8	1
3016	403	2	0	1	C16H13ClN2O	284.743	32.7	0	20	2
4762	154	2	1	1	C11H15NO	177.247	21.3	0	13	1
5566	510	7	0	4	C21H24F3N3S	407.499	35	0	28	1
6839	256	2	0	1	C11H11NO2	189.214	37.4	0	14	4
55245	921	3	1	3	C29H35NO2	429.604	40.5	0	32	21
6834	249	2	0	5	C16H19BrN2	319.246	16.1	0	19	2
3955	623	3	1	7	C29H33ClN2O2	477.045	43.8	0	34	1
5361323	561	4	2	6	C17H16ClFN2O2	334.775	72.2	0	23	12
5503	431	4	2	3	C14H21N3O3S	311.4	86.9	0	21	6
36811	305	4	4	7	C18H23NO3	301.386	72.7	0	22	36
4616	407	3	2	1	C15H11ClN2O2	286.715	61.7	0	20	27
3152	510	4	0	6	C24H29NO3	379.5	38.8	0	28	2
15209	868	7	2	2	C24H33FO6	436.52	93.1	0	31	6
6058	10	2	2	1	C2H7NS	77.145	27	0	4	1
8271	388	3	1	2	C13H14N2O3	246.266	66.5	0	18	3
4748	463	5	1	6	C21H26ClN3OS	403.969	55.2	0	27	1
7028	121	2	2	3	C10H15NO	165.236	32.3	0	12	1
5394	315	5	1	1	C6H6N6O2	194.154	106	0	14	2
137	121	4	2	4	C5H9NO3	131.131	80.4	0	9	4
7697	135	3	2	4	C9H11ClO3	202.634	49.7	0	13	1
5755	724	5	3	2	C21H28O5	360.45	94.8	0	26	9
3059	311	5	2	2	C13H8F2O3	250.201	57.5	0	18	6
110634	854	7	1	8	C23H32N6O4S	488.607	118	0	34	21
3001055	347	7	2	9	C13H22N4O3S	314.404	112	0	21	2
445647	1480	12	3	7	C44H69NO12	804.031	178	0	57	5
2119	231	3	2	8	C15H23NO2	249.354	41.5	0	18	1
33572	284	4	4	6	C17H21NO3	287.359	72.7	0	21	8
7699	565	12	1	33	C30H53NO11	603.75	121	0	42	3
5359	321	4	1	4	C14H12O3S	260.307	82.6	0	18	5
5403	205	4	4	4	C12H19NO3	225.288	72.7	0	16	5
151171	820	3	2	4	C32H26N4O2	498.586	78.1	0	38	155
3516	151	4	2	5	C10H14O4	198.218	58.9	0	14	1
60877	374	5	2	2	C8H10FN3O3S	247.244	113	0	16	3
2720	532	6	2	1	C7H6ClN3O4S2	295.712	135	0	17	2
54892	648	6	2	10	C25H30N2O5	438.524	95.9	0	32	1
6883	268	8	0	2	C6H8N2O8	236.136	129	0	16	1
5245	339	8	5	4	C7H11NO7P2	283.113	148	0	17	2
57697	489	5	1	1	C10H8N6O	228.215	87.1	0	17	2
2471	528	7	3	8	C17H20N2O5S	364.416	127	0	25	2
4033	43.7	1	0	4	C5H11Cl2N	156.05	3.2	0	8	1
3510	442	3	1	2	C18H24N4O	312.417	50.2	0	23	2
5336	331	5	2	3	C11H11N3O2S	249.288	93.5	0	17	2
4633	308	5	1	11	C17H28N2O3	308.422	64.8	0	22	4
13769	602	3	0	0	C19H24O3	300.398	43.4	0	22	6
39507	749	3	1	2	C24H34O3	370.533	54.4	0	27	6
5556	472	3	0	1	C17H12Cl2N4	343.211	43.1	0	23	1
702	2.8	1	1	0	C2H6O	46.069	20.2	0	3	1
60815	523	6	0	9	C20H28N2O5	376.453	76.2	0	27	1
50599	348	4	2	2	C10H12N4O3	236.231	88.7	0	17	3
14677	339	3	0	2	C18H20N2S	296.432	31.8	0	21	1
3278	370	4	1	6	C13H12Cl2O4	303.135	63.6	0	19	1
4595	440	2	0	2	C18H19N3O	293.37	39.8	0	22	2
5311027	541	4	4	12	C25H37NO4	415.574	89.8	0	30	2
60648	474	5	1	6	C20H25NO2S2	375.545	97	0	25	2
441074	457	4	1	4	C20H24N2O2	324.424	45.6	0	24	1
5734	298	5	1	2	C8H8N2O3S	212.223	94.6	0	14	1
5281104	676	3	3	5	C27H44O3	416.646	60.7	0	30	1
5479	345	5	0	4	C8H13N3O4S	247.269	106	0	16	1
65981	619	5	2	10	C27H36N2O4	452.595	78.9	0	33	11
8944	431	4	1	7	C22H28N2O2	352.478	55.6	0	26	1
8249	236	1	3	4	C10H15N5	205.265	103	0	15	5
4173	170	4	1	2	C6H9N3O3	171.156	83.9	0	12	1
5280360	469	5	3	12	C20H32O5	352.471	94.8	0	25	6
123606	483	4	1	6	C17H25N3O2S	335.466	64.8	0	23	11
15541	478	9	5	2	C14H24N2O7	332.353	130	0	23	2
3827	476	3	0	0	C19H19NOS	309.427	48.6	0	22	25
40400	869	5	2	5	C29H41NO4	467.65	62.2	0	34	2
3033825	549	6	2	3	C14H12N6O	280.291	113	0	21	9
43507	905	12	4	10	C20H21N7O6S2	519.551	244	0	35	4
2895	365	1	0	3	C20H21N	275.395	3.2	0	21	9
4768	262	2	0	8	C18H22ClNO	303.83	12.5	0	21	1
5702160	469	8	4	7	C8H15N7O2S3	337.435	238	0	20	9
9444	384	5	4	2	C8H12N4O5	244.207	141	0	17	3
5282381	487	5	2	14	C22H38O5	382.541	83.8	0	27	3
65027	1050	10	2	11	C31H33F3N2O5S	602.669	114	0	42	5
4078	502	5	0	4	C21H26N2OS2	386.572	68.1	0	26	1
4636	345	2	2	3	C16H24N2O	260.381	44.6	0	19	30
338	133	3	2	1	C7H6O3	138.122	57.5	0	10	4
7029	193	2	0	5	C13H19NO	205.301	20.3	0	15	1
5152	403	5	4	16	C25H37NO4	415.574	82	0	30	3
4037	327	3	2	3	C14H11Cl2NO2	296.147	49.3	0	19	21
4097	426	3	0	7	C21H26NO3+	340.443	35.5	1	25	1
9434	663	2	0	9	C36H42Br2N2	662.554	0	0	40	1
2911	301	2	1	5	C19H29NO	287.447	23.5	0	21	1
24066	327	3	2	2	C9H13N3O3	211.221	88.2	0	15	3
5965	686	6	0	17	C32H52Br2N4O4	716.6	59.1	0	42	1
2244	212	4	1	3	C9H8O4	180.159	63.6	0	13	2
656511	1080	9	3	6	C21H25N5O8S2	539.578	207	0	36	8
3331	246	4	2	7	C11H14N2O4	238.243	105	0	17	3
3348	678	5	3	10	C32H39NO4	501.667	81	0	37	1
3767	120	3	2	1	C6H7N3O	137.142	68	0	10	4
4440	483	4	2	5	C17H25N3O2S	335.466	73.6	0	23	44
5078	309	3	1	5	C15H19N5	269.352	49.7	0	20	11
5284569	509	4	0	1	C18H21NO3	299.37	38.8	0	22	6
6540478	744	4	1	4	C23H31NO3	369.505	58.9	0	27	3
38904	169	6	4	0	C6H14N2O4Pt	373.272	76.6	0	13	3
6741	754	5	3	2	C22H30O5	374.477	94.8	0	27	9
4828	248	3	3	6	C14H20N2O2	248.326	57.3	0	18	1
4062	282	2	1	2	C15H22N2O	246.354	32.3	0	18	3
5719	487	4	0	3	C17H15N5O	305.341	74.3	0	23	1
60726	366	4	2	4	C15H12BrNO3	334.169	80.4	0	20	21
2216	247	2	3	2	C9H10Cl2N4	245.107	62.4	0	15	4
65999	831	4	1	7	C33H30N4O2	514.629	72.9	0	39	88
124087	425	2	1	0	C19H19ClN2	310.825	24.9	0	22	108
2099	442	2	1	2	C17H18N4O	294.358	53.9	0	22	2
24011	2	1	0	0	SSe	111.031	32.1	0	2	1
2267	558	3	0	3	C22H24ClN3O	381.904	35.9	0	27	1
150311	567	5	2	6	C24H21F2NO3	409.433	60.8	0	30	4
6049	316	10	4	11	C10H16N2O8	292.244	156	0	20	1
3108	561	12	4	12	C24H40N8O4	504.636	145	0	36	1
3948	586	8	2	3	C17H19F2N3O3	351.354	72.9	0	25	1
2905	331	4	1	7	C17H25NO3	291.391	49.8	0	21	1
208902	331	2	1	4	C16H21NO2	259.349	38.3	0	19	2
5983	403	4	1	2	C15H21N3O2	275.352	44.8	0	20	2
3410	388	5	4	8	C19H24N2O4	344.411	90.8	0	25	8
229455	703	3	0	5	C27H34O3	406.566	43.4	0	30	8
441281	623	4	1	6	C24H28ClN5O3	469.97	85	0	33	1
3494	424	3	1	5	C19H28NO3+	318.437	46.5	1	23	1
6253	383	5	4	2	C9H13N3O5	243.219	129	0	17	3
681	119	3	3	2	C8H11NO2	153.181	66.5	0	11	13
77991	269	3	0	5	C14H22N2O2	250.342	32.8	0	18	1
60198	653	2	0	0	C20H24O2	296.41	34.1	0	22	2
4614	361	4	1	5	C18H15NO3	293.322	63.3	0	22	20
157922	133	4	1	5	C6H11NO3	145.158	69.4	0	10	4
2265	354	7	1	2	C9H7N7O2S	277.262	143	0	19	4
3446	162	3	2	3	C9H17NO2	171.24	63.3	0	12	2
31703	977	12	6	5	C27H29NO11	543.525	206	0	39	81
77992	333	2	3	2	C14H17N3O	243.31	70.9	0	18	5
19003	559	6	3	3	C15H23N3O4S	341.426	138	0	23	4
2083	227	4	4	5	C13H21NO3	239.315	72.7	0	17	3
92253	321	2	1	5	C18H28N2O	288.435	32.3	0	21	35
3657	42.9	2	3	0	CH4N2O2	76.055	75.4	0	5	4
3902	420	4	0	3	C17H11N5	285.31	78.3	0	22	1
5482	379	3	0	6	C16H13Cl3N2OS	387.703	55.3	0	23	1
2478	294	6	0	7	C6H14O6S2	246.292	104	0	14	1
3825	331	3	1	4	C16H14O3	254.285	54.4	0	19	1
3202	145	1	1	2	C10H16NO+	166.244	20.2	1	12	3
4174	275	3	0	3	C14H14N2O	226.279	42.8	0	17	1
156419	422	4	1	6	C22H22F3N	357.42	12	0	26	5
5329	346	6	2	3	C10H11N3O3S	253.276	107	0	17	4
3488	746	5	3	8	C23H28ClN3O5S	494.003	122	0	33	12
3519	256	1	2	2	C9H9Cl2N3O	246.091	81.5	0	15	3
2370	140	2	1	4	C7H17N2O2+	161.225	52.3	1	11	2
27661	216	6	1	1	C6H9NO6	191.139	93.7	0	13	1
5560	571	7	3	2	C8H8Cl3N3O4S2	380.639	135	0	20	1
3333	614	5	1	6	C18H19Cl2NO4	384.253	64.6	0	25	5
446541	486	6	2	6	C17H20O6	320.341	93.1	0	23	14
2161	467	6	2	2	C16H14N2O4	298.298	103	0	22	75
4116	75.7	3	0	2	C3H4Cl2F2O	164.961	9.2	0	8	1
3749	682	5	1	7	C25H28N6O	428.54	87.1	0	32	14
60700	867	7	2	3	C23H23N3O5	421.453	103	0	31	7
3284	220	2	1	3	C9H13NO2	167.208	52.3	0	12	2
4911	374	5	1	7	C13H19NO4S	285.358	83.1	0	19	1
667490	190	2	2	0	C5H4N4S	152.175	85.2	0	10	8
5282054	320	3	1	7	C12H17NO3	223.272	72.7	0	16	9
4913	221	3	2	6	C13H21N3O	235.331	58.4	0	17	7
3339	458	4	0	7	C20H21ClO4	360.834	52.6	0	25	1
16051924	808	12	8	6	C20H28N4O9S2	532.583	285	0	35	5
5426	449	4	1	1	C13H10N2O4	258.233	83.6	0	19	8
4054	240	1	1	0	C12H21N	179.307	26	0	13	1
5379	653	8	2	4	C19H22FN3O4	375.4	82.1	0	27	1
656719	525	7	2	11	C20H32F2O5	390.468	83.8	0	27	3
9642	1070	9	1	4	C26H32F2O7	494.532	99.1	0	35	2
441300	414	6	3	4	C14H18N6O	286.339	102	0	21	6
3672	203	2	1	4	C13H18O2	206.285	37.3	0	15	13
9346	1150	11	5	9	C31H36N2O11	612.632	196	0	44	82
5904	530	5	2	4	C16H18N2O4S	334.39	112	0	23	4
4507	661	7	1	6	C18H20N2O6	360.366	110	0	26	5
440473	321	6	3	3	C8H10N2O4	198.178	104	0	14	1
38945	196	2	2	2	C11H16N2O	192.262	55.1	0	14	5
10547	208	5	0	8	C9H23INO3PS	383.225	60.8	0	16	1
4891	472	2	0	1	C19H24N2O2	312.413	40.6	0	23	2
4539	519	7	2	3	C16H18FN3O3	319.336	72.9	0	23	1
33613	590	7	4	4	C16H19N3O5S	365.404	158	0	25	4
4634	490	4	1	8	C22H31NO3	357.494	49.8	0	26	1
3779	187	4	4	4	C11H17NO3	211.261	72.7	0	15	10
896	270	2	2	4	C13H16N2O2	232.283	54.1	0	17	2
3478	697	6	3	7	C21H27N5O4S	445.538	139	0	31	30
2802	491	4	1	1	C15H10ClN3O3	315.713	87.3	0	22	10
4927	298	3	0	3	C17H20N2S	284.421	31.8	0	20	1
4066	398	3	0	2	C20H22N2S	322.47	31.8	0	23	1
148192	1110	9	5	18	C38H52N6O7	704.869	171	0	51	16
30751	514	12	5	4	C10H13FN5O7P	365.214	186	0	24	3
4746	245	1	1	4	C19H35N	277.496	12	0	20	1
3100	211	2	0	6	C17H21NO	255.361	12.5	0	19	1
3305	211	7	5	2	C2H8O7P2	206.027	135	0	11	1
5665	112	3	2	4	C6H11NO2	129.159	63.3	0	9	1
13505	666	4	0	9	C30H32N2O2	452.598	53.3	0	34	1
19649	940	15	12	9	C21H39N7O12	581.58	336	0	40	4
3034010	579	5	1	23	C29H53NO5	495.745	81.7	0	35	4
3219	341	4	0	5	C17H26N4O	302.422	33.5	0	22	1
5910	245	3	0	3	C11H16N2O2	208.261	44.1	0	15	2
2337	151	3	1	3	C9H11NO2	165.192	52.3	0	12	3
4908	262	4	2	6	C15H21N3O	259.353	60.2	0	19	1
8550	953	9	1	9	C32H38N2O8	578.662	109	0	42	1
5850	201	0	0	6	C15H32N2+2	240.435	0	2	17	1
2484	374	1	0	5	C23H27N	317.476	3.2	0	24	1
439501	1080	12	8	4	C29H44O12	584.659	207	0	41	1
679	29	2	0	0	C2H6OS	78.129	36.3	0	4	1
72281	413	6	3	2	C16H14O6	302.282	96.2	0	22	63
4612	332	5	3	4	C14H21N3O3	279.34	90.1	0	20	1
3899	327	6	1	2	C12H9F3N2O2	270.211	55.1	0	19	2
3366	208	3	2	0	C4H4FN3O	129.094	67.5	0	9	9
16362	632	4	1	7	C28H29F2N3O	461.557	35.6	0	34	2
60953	582	7	3	7	C15H22FN3O6	359.354	121	0	25	4
60789	320	5	5	8	C18H23NO4	317.385	93	0	23	20
237	461	4	1	9	C23H30ClN3O	399.963	37.4	0	28	2
68617	322	1	1	2	C17H17Cl2N	306.23	12	0	20	28
5210	275	1	0	5	C17H26ClN	279.852	3.2	0	19	1
54385	681	5	1	4	C26H29FN2O2	420.528	64.3	0	31	1
4162	231	2	1	2	C10H17NO2	183.251	46.2	0	13	4
656583	692	4	2	0	C20H27NO3	329.44	76.8	0	24	3
4189	417	2	0	6	C18H14Cl4N2O	416.123	27	0	25	1
216258	3430	33	18	39	C58H105N16Na5O28S5	1749.811	749	0	112	1001
4680	407	5	0	6	C20H21NO4	339.391	49.8	0	25	1
2725	249	2	0	5	C16H19ClN2	274.792	16.1	0	19	9
4485	608	7	1	5	C17H18N2O6	346.339	110	0	25	3
23576	514	1	0	4	C22H25N2OS+	365.515	24.6	1	26	1
74989	595	3	1	2	C22H19ClO3	366.841	54.4	0	26	1000
2157	547	4	0	11	C25H29I2NO3	645.32	42.7	0	31	1
3019	360	3	1	0	C8H7ClN2O2S	230.666	66.9	0	14	3
4753	198	2	2	2	C9H10N2O2	178.191	72.2	0	13	5
2131	614	2	2	14	C28H42Cl2N4O2+2	537.57	58.2	2	36	3
7099	232	3	2	0	C13H11N3	209.252	64.9	0	16	16
5505	354	3	2	5	C12H18N2O3S	270.347	83.6	0	18	6
2197	344	3	0	2	C16H12O3	252.269	43.4	0	19	2
3198	379	2	0	6	C18H15Cl3N2O	381.681	27	0	24	1
2375	750	9	2	5	C18H14F4N2O4S	430.374	116	0	29	2
5029	440	6	1	8	C18H21N3O3S	359.444	96.3	0	25	9
52421	982	8	1	9	C27H36O8	488.577	116	0	35	6
6178111	292	1	3	4	C11H16ClN5	253.734	88.8	0	17	8
4829	466	5	1	7	C19H20N2O3S	356.44	93.6	0	25	10
60937	324	7	4	4	C7H9ClO6P2S	318.601	140	0	17	1
2585	508	5	3	10	C24H26N2O4	406.482	75.7	0	30	1
149096	634	8	1	2	C18H20FN3O4	361.373	73.3	0	26	1
5342	571	4	0	6	C23H20N2O3S	404.484	76.9	0	29	2
30699	707	9	2	8	C17H17N3O6S2	423.458	177	0	28	4
477468	2580	24	16	18	C56H71N9O23S	1270.284	519	0	89	1000
2141	152	6	4	7	C5H15N2O3PS	214.22	121	0	12	1
3038	452	6	2	2	C6H6Cl2N2O4S2	305.144	137	0	16	1
5351	520	10	4	8	C14H16N2O6S3	404.47	180	0	25	3
3103	268	2	0	4	C19H23NO	281.399	12.5	0	21	1
6098	722	7	2	4	C19H18ClN3O5S	435.879	138	0	29	2
3354	631	5	0	6	C24H25NO4	391.467	55.8	0	29	2
4449	649	5	0	10	C25H32ClN5O2	470.014	51.6	0	33	2
2995	267	2	1	4	C18H22N2	266.388	15.3	0	20	3
65863	488	3	0	6	C20H15Cl3N2OS	437.763	55.3	0	27	1
3032285	346	3	2	5	C12H18N2O2S	254.348	90.3	0	17	5
444	247	2	1	4	C13H18ClNO	239.743	29.1	0	16	2
5583	457	8	3	6	C19H23N5O3	369.425	118	0	27	41
2431	156	0	0	3	C11H17BrN+	243.168	0	1	13	1
3562	60.4	3	0	0	C2HBrClF3	197.379	0	0	7	1
5282415	486	9	8	15	C24H45NO8	475.623	185	0	33	1
8612	259	4	1	7	C13H19ClN2O2	270.757	55.6	0	18	3
5401	544	8	1	4	C19H25N5O4	387.44	103	0	28	3
4583	634	8	1	2	C18H20FN3O4	361.373	73.3	0	26	1
2754	485	5	1	7	C20H27N5O2	369.469	81.9	0	27	3
55283	1120	9	0	11	C35H38Cl2N8O4	705.641	101	0	49	1
4915	210	3	3	5	C12H19N3O	221.304	53.2	0	16	2
518740	33.4	3	0	0	As2O3	197.84	27.7	0	5	1
3518	167	2	2	3	C10H22N4	198.314	67.6	0	14	2
4235	262	3	1	4	C13H17ClN2O2	268.741	41.6	0	18	2
4601	260	2	0	6	C18H23NO	269.388	12.5	0	20	1
4763	339	3	2	2	C12H12N2O3	232.239	75.3	0	17	5
146570	466	4	0	5	C20H21FN2O	324.399	36.3	0	24	1
6726	253	2	0	3	C18H22N2	266.388	6.5	0	20	1
42890	912	10	5	3	C26H27NO9	497.5	177	0	36	54
2717	395	3	0	1	C11H12ClNO3S	273.731	62.8	0	17	2
5280954	1080	10	1	11	C35H42N2O9	634.726	118	0	46	1
3690	218	4	1	5	C7H15Cl2N2O2P	261.083	41.6	0	14	2
4932	368	4	2	11	C21H27NO3	341.451	58.6	0	25	2
5284596	594	5	2	2	C19H21NO4	327.38	70	0	24	10
3151	655	3	2	5	C22H24ClN5O2	425.917	67.9	0	30	4
6446	630	4	2	0	C20H29FO3	336.447	57.5	0	24	5
47811	388	2	1	4	C19H26N2S	314.491	44.3	0	22	64
3037234	293	2	0	12	C19H29IO2	416.343	26.3	0	22	1
2749	325	2	1	1	C12H17NO2	207.273	40.5	0	15	3
42113	97.7	7	0	2	C3H2F6O	168.038	9.2	0	10	1
29029	502	7	4	7	C18H33ClN2O5S	424.981	128	0	27	2
5284604	539	5	2	0	C17H19NO4	301.342	70	0	22	6
1978	401	5	3	10	C18H28N2O4	336.432	87.7	0	24	6
68844	598	9	2	7	C12H21N3O5S3	383.496	164	0	23	1
3356	500	10	2	7	C17H20F6N2O3	414.348	59.6	0	28	2
44093	244	4	2	3	C9H15NO3S	217.283	58.6	0	14	2
5735	573	7	0	3	C17H17ClN6O3	388.812	91.8	0	27	1
6000	990	7	2	2	C37H41N2O6+	609.743	80.6	1	45	2
31101	1230	6	3	5	C32H40BrN5O5	654.606	118	0	43	89
6323497	1870	15	6	6	C47H64N4O12	877.045	217	0	63	1000
441341	203	2	1	3	C8H14N2O2	170.212	63.4	0	12	6
39147	344	5	4	6	C17H27NO4	309.406	82	0	22	1
4212	571	10	8	12	C22H28N4O6	444.488	163	0	32	95
3373	461	5	0	3	C15H14FN3O3	303.293	64.4	0	22	1
3950	219	3	1	3	C9H16ClN3O2	233.696	61.8	0	15	2
5362391	483	8	1	8	C18H17F3N2O3	366.34	71.8	0	26	1
60464	691	9	3	3	C19H22F2N4O3	392.407	98.9	0	28	3
39468	350	4	2	6	C17H25NO3	291.391	58.6	0	21	24
5479530	1110	13	4	8	C18H18N8O7S3	554.571	288	0	36	8
3406	44.8	1	1	0	C4H6N2	82.106	28.7	0	6	1
31477	348	5	2	8	C17H27NO4	309.406	67.8	0	22	1
3261	407	3	0	1	C16H11ClN4	294.742	43.1	0	21	1
57363	678	2	2	2	C23H36N2O2	372.553	58.2	0	27	4
2187	456	4	0	4	C17H19N5	293.374	78.3	0	22	1
37393	584	5	1	10	C26H30Cl2F3NO	500.427	23.5	0	33	1
6436173	1590	12	5	3	C43H51N3O11	785.891	198	0	57	265
3821	269	2	1	2	C13H16ClNO	237.727	29.1	0	16	2
9433	273	8	4	1	C16H24N10O4	420.434	191	0	30	10
5002	496	5	1	6	C21H25N3O2S	383.51	73.6	0	27	1
5281042	1550	14	0	30	C58H80N2O14+2	1029.278	145	2	74	1
15130	404	3	0	9	C23H31NO2	353.506	29.5	0	26	1
36314	1790	14	4	14	C47H51NO14	853.918	221	0	62	6
3055	307	2	1	6	C21H27NO	309.453	23.5	0	23	1
60787	1140	7	5	13	C38H50N6O5	670.855	167	0	49	24
4168	300	4	2	7	C14H22ClN3O2	299.799	67.6	0	20	7
5743	805	6	3	2	C22H29FO5	392.467	94.8	0	28	9
6047	209	5	4	3	C9H11NO4	197.19	104	0	14	13
5206	121	8	0	2	C4H3F7O	200.056	9.2	0	12	1
2444	258	2	0	6	C17H20BrNO	334.257	12.5	0	20	1
60795	559	4	1	7	C23H27Cl2N3O2	448.388	44.8	0	30	22
5282411	485	5	3	10	C20H32O5	352.471	87	0	25	1
3463	273	3	1	6	C15H22O3	250.338	46.5	0	18	4
2722	191	2	1	0	C9H5Cl2NO	214.045	33.1	0	13	2
2351	382	3	0	10	C24H34N2O	366.549	15.7	0	27	1
2968	164	0	0	11	C16H38N2+2	258.494	0	2	18	1
5574	311	3	0	4	C18H22N2S	298.448	31.8	0	21	1
3759	254	4	2	4	C12H13N3O2	231.255	67.2	0	17	2
148124	1660	14	5	13	C43H53NO14	807.89	224	0	58	18
3724	1330	15	13	22	C35H44I6N6O15	1550.191	339	0	62	6
6003770	592	8	4	4	C14H10N2O6	302.242	136	0	22	14
91610	948	6	2	7	C27H33N3O6S	527.636	130	0	37	6
3047758	416	3	1	5	C19H25NO3	315.413	57.6	0	23	1
443884	535	3	3	3	C19H23N3O2	325.412	68.4	0	24	4
3062316	642	9	3	7	C22H26ClN7O2S	488.007	135	0	33	139
11597698	252	3	3	8	C15H25N3O	263.385	81.1	0	19	2
208908	898	9	2	11	C29H26ClFN4O4S	581.059	115	0	40	3
5311066	873	6	2	2	C24H32O6	416.514	93.1	0	30	9
4369359	566	10	1	4	C16H15F6N5O	407.32	77	0	28	8
451668	356	4	3	2	C8H12N4O4	228.208	121	0	16	3
147912	1170	11	1	12	C37H42F2N8O4	700.792	112	0	51	1
213039	853	9	3	12	C27H37N3O7S	547.667	149	0	38	2
159269	381	5	3	2	C10H14N2O5	242.231	99.1	0	17	3
115237	764	7	1	4	C23H27FN4O3	426.492	82.2	0	31	1
5329102	636	4	3	7	C22H27FN4O2	398.482	77.2	0	29	390
5310966	254	3	1	0	C13H13N3	211.268	37.8	0	16	1
3083544	388	5	4	8	C19H24N2O4	344.411	90.8	0	25	22
3637	150	4	2	1	C8H8N4	160.18	63.8	0	12	2
3011155	377	9	4	3	C11H15N5O5	297.271	149	0	21	3
3343	310	5	5	6	C17H21NO4	303.358	93	0	22	10
32778	697	7	3	7	C20H27N5O5S	449.526	142	0	31	6
4845	230	5	4	5	C12H20N2O3	240.303	85.6	0	17	3
16682734	173	4	1	0	C7H6BiO4	363.101	36.5	0	12	1
2372	355	5	2	10	C20H27NO4	345.439	60	0	25	1
439213	155	6	5	1	C6H13NO5	179.172	116	0	12	1
5322	527	4	2	4	C12H14N4O3S	294.329	113	0	20	3
17134	420	8	2	5	C12H14N4O4S	310.328	125	0	21	6
5282179	1110	11	6	4	C27H33N3O8	527.574	171	0	38	168
656652	415	4	1	2	C12H21N5O3	283.332	91.6	0	20	1
131536	912	11	4	14	C25H36N3O9PS	585.609	186	0	39	2
56339	547	6	3	5	C16H15N2O6P	362.278	116	0	25	2
5282165	1390	16	3	14	C42H69NO15	828.006	206	0	58	4
4870	692	11	2	4	C11H13ClF3N3O4S3	439.867	152	0	25	1
6307	436	5	3	2	C10H12ClN3O3S	289.734	110	0	18	7
456255	777	10	3	7	C18H18N6O5S2	462.499	201	0	31	2
44185	1250	13	4	9	C25H27N9O8S2	645.666	271	0	44	16
441199	744	9	3	8	C16H17N3O7S2	427.446	202	0	28	6
6533629	669	10	3	5	C13H13N5O5S2	383.397	201	0	25	4
38103	697	6	3	4	C16H19N3O4S	349.405	138	0	24	4
21233	1060	6	0	4	C40H48N2O6+2	652.832	55.4	2	48	1
441289	1000	4	0	6	C35H60N2O4+2	572.875	52.6	2	41	1
50192	1060	6	0	6	C35H62N4O4+2	602.905	59.1	2	43	1
39765	958	5	0	6	C34H57N2O4+	557.84	55.8	1	40	1
132706	520	6	1	10	C23H28N8	416.533	98.1	0	31	15
169893	237	3	0	1	C8H7CaO3S+	223.279	65.6	1	13	1
60921	979	9	2	8	C25H22BrF3N4O4S	611.434	129	0	38	7
5311447	650	8	2	10	C22H30N2O5S2	466.611	147	0	31	1
60919	625	6	1	4	C23H21N7O	411.469	101	0	31	126
2164	303	3	2	4	C11H18N2O3	226.276	75.3	0	16	5
6464	314	3	2	3	C10H14N2O3	210.233	75.3	0	15	5
6473	279	3	2	4	C10H16N2O3	212.249	75.3	0	15	5
10518	406	3	2	2	C13H18N2O3	250.298	75.3	0	18	5
37464	294	3	2	7	C18H29NO2	291.435	41.5	0	21	1
202225	1430	16	0	12	C41H67NO15	813.979	184	0	57	4
3730	653	9	8	12	C19H26I3N3O9	821.142	200	0	34	3
9294	121	2	2	3	C10H15NO	165.236	32.3	0	12	1
3677	123	1	1	3	C11H17N	163.264	12	0	12	1
688561	397	4	4	5	C16H22N2O3	290.363	81.6	0	21	6
3052776	212	1	1	2	C12H13N	171.243	12	0	13	1
18502861	55.5	5	3	1	C2H8AlNO4	137.071	54.3	0	8	1
14792	2	1	0	0	MgO	40.304	17.1	0	2	1
5745	827	6	1	4	C23H30O6	402.487	97.7	0	29	30
9565	385	7	1	7	C13H15N3O4S	309.34	98.8	0	21	2
5875	790	6	3	2	C22H29FO5	392.467	94.8	0	28	3
516892	33.9	3	1	0	CHNaO3	84.006	60.4	0	5	1
8969	555	4	2	2	C21H26N2O3	354.45	65.6	0	26	1
39042	452	4	2	7	C19H20ClNO4	361.822	75.6	0	25	2
68873	828	3	0	0	C24H30O3	366.501	43.4	0	27	10
441207	1410	13	5	7	C41H64O13	764.95	183	0	54	1
5161	341	5	2	4	C14H10O5	258.229	83.8	0	19	4
4456	246	2	0	3	C12H19N2O2+	223.296	29.5	1	16	1
72287	378	4	0	5	C19H24N2OS	328.474	41	0	23	1
28417	677	3	1	1	C22H27NO2	337.463	46.3	0	25	1
2783	233	3	3	4	C12H18Cl2N2O	277.189	58.3	0	17	1
54766	446	6	2	8	C18H29N3O5	367.446	91.3	0	26	1
3086654	564	7	1	5	C19H22BrNO4S2	472.412	116	0	27	1
444033	1100	7	1	6	C32H44O7	540.697	99.1	0	39	6
115100	778	7	2	9	C27H23N5O4	481.512	119	0	36	23
5429	267	3	1	0	C7H8N4O2	180.167	67.2	0	13	3
5479537	869	10	2	6	C19H24N6O5S2	480.558	204	0	32	14
91562	664	8	2	6	C13H13N3O6S	339.322	162	0	23	4
5282242	755	10	4	6	C15H14N4O6S2	410.419	217	0	27	12
6335986	744	11	3	7	C15H17N5O6S2	427.45	210	0	28	4
68723	881	12	1	8	C30H26F6N4O2	588.554	57.7	0	42	6
5995	621	3	0	3	C22H32O3	344.495	43.4	0	25	5
165580	870	19	13	9	C23H45N5O14	615.634	347	0	42	1
19910	229	4	1	0	C9H6N2O3	190.158	78.9	0	14	3
54120	321	6	2	6	C10H11NO4S2	273.321	137	0	17	2
6009	343	3	0	2	C13H17N3O	231.299	26.8	0	17	1
43008	433	5	2	6	C16H21N5O2	315.377	83.1	0	23	9
3698	301	3	2	1	C10H9N3O	187.202	68	0	14	6
4632	258	3	1	3	C14H12O3	228.247	46.5	0	17	5
2218	332	2	0	8	C22H30N2	322.496	6.5	0	24	3
33887	602	9	2	10	C26H29F2N7	477.564	69.2	0	35	5
235905	492	1	1	2	C21H32O	300.486	20.2	0	22	1
10517	404	3	0	9	C23H31NO2	353.506	29.5	0	26	1
2206	267	2	0	1	C11H12N2O	188.23	23.6	0	14	1
5282181	643	2	2	6	C27H44O2	400.647	40.5	0	29	1
3487	294	2	1	2	C13H15NO2	217.268	46.2	0	16	5
4756	237	5	2	2	C11H11N5	213.244	89.6	0	16	12
3037032	54.4	3	1	2	C4H7O3-	103.097	60.4	-1	7	1
5462328	692	6	0	4	C21H23NO5	369.417	65.1	0	27	1
14584	232	1	1	3	C15H21N	215.34	12	0	16	1
5359271	523	4	1	2	C19H23NO3	313.397	41.9	0	23	1
102710	494	4	2	6	C18H24ClN5O2	377.873	70.5	0	26	1
37367	574	4	0	3	C19H18ClN3O3	371.821	62.2	0	26	2
34328	636	4	1	7	C28H28N2O2	424.544	64.3	0	32	1
17925	413	2	1	1	C15H10Cl2N2O	305.158	41.5	0	20	29
3380	519	5	0	1	C16H12FN3O3	313.288	78.5	0	23	2
3299	556	5	1	4	C18H14ClFN2O3	360.769	67.8	0	25	14
61810	186	2	1	5	C12H16N2	188.274	35.8	0	14	1
5284543	471	4	1	1	C18H23NO3	301.386	41.9	0	22	1
2816	478	3	1	1	C17H14Cl2N2O2	349.211	41.6	0	23	3
2441	385	3	1	1	C14H10BrN3O	316.158	54.4	0	19	10
2811	442	3	0	2	C16H15ClN2OS	318.819	60.9	0	21	2
2707	56.4	2	2	0	C2H3Cl3O2	165.394	40.5	0	7	1
3369	442	3	0	1	C16H12ClFN2O	302.733	32.7	0	21	2
5826	84.7	1	1	2	C9H13N	135.21	26	0	10	1
10836	95	1	1	3	C10H15N	149.237	12	0	11	1
443944	719	8	6	5	C18H22I3N3O8	789.1	169	0	32	6
12460	177	2	0	1	C12H17NO	191.274	12.5	0	14	1
4631	246	4	2	9	C15H23NO3	265.353	50.7	0	19	1
5325	360	6	2	3	C11H12N4O2S	264.303	106	0	18	18
5327	377	6	2	3	C12H14N4O2S	278.33	106	0	19	20
71371	811	10	4	8	C30H21I7N2Na2O8	1471.815	191	0	49	6
31401	605	4	3	4	C24H40O4	392.58	77.8	0	28	1
33746	631	3	0	1	C20H17ClN2O3	368.817	49.8	0	26	2
4890	482	2	0	3	C19H17ClN2O	324.808	32.7	0	23	2
4999	539	6	0	2	C17H11ClF4N2S	386.793	47.7	0	25	2
216457	617	7	2	6	C27H32N2O6	480.561	107	0	35	1
3033621	590	5	1	3	C18H13ClFN3O2	357.769	76.7	0	25	3
4506	452	4	1	1	C15H11N3O3	281.271	87.3	0	21	10
6435415	519	7	4	11	C16H26N2O5S	358.453	155	0	24	7
104838	491	6	3	6	C12H17N3O4S	299.345	142	0	20	4
5468	323	4	1	4	C14H12O3S	260.307	82.6	0	18	4
92727	940	5	4	15	C37H48N4O5	628.814	120	0	46	8
441397	756	9	2	10	C21H27N3O7S	465.521	163	0	32	4
6087	600	7	2	5	C17H20N2O6S	380.415	131	0	26	2
33478	774	8	2	9	C22H29N3O6S	463.549	153	0	32	4
123630	573	7	1	3	C10H12N4O5S	300.289	131	0	20	2
36921	640	8	3	5	C15H16N2O6S2	384.421	178	0	25	5
4747	513	5	1	4	C21H23N3OS	365.495	75.8	0	26	1
5493381	912	7	3	2	C21H15N3O4	373.368	98.7	0	28	23
64147	528	7	4	9	C14H22N6O5	354.367	167	0	25	9
3652	331	4	2	9	C18H26ClN3O	335.876	48.4	0	23	6
6077	414	4	0	5	C19H22N2OS	326.458	48.8	0	23	2
26035	428	4	0	4	C19H22N2OS	326.458	48.8	0	23	2
3678	214	1	0	9	C20H27N	281.443	3.2	0	21	6
23897	354	3	1	3	C16H24N2O2	276.38	45.3	0	20	5
11291	391	1	0	1	C19H19N	261.368	3.2	0	20	1
4761	221	2	0	5	C16H20N2	240.35	16.1	0	18	2
62867	691	7	1	8	C24H33N3O3S2	475.666	97.8	0	32	1
9429	661	7	0	6	C22H30N4O2S2	446.628	80.8	0	30	1
941651	711	6	0	5	C23H29N3O2S2	443.624	77.5	0	30	1
5311507	509	4	1	5	C22H25ClN2OS	400.965	52	0	27	1
3775	419	1	1	8	C23H33N2O+	353.53	43.1	1	26	2
4688	159	1	0	3	C11H13N	159.232	3.2	0	12	1
656509	499	8	5	7	C18H34N2O6S	406.538	148	0	27	2
123619	514	4	0	3	C18H15ClN2O2S	358.84	68.3	0	24	1
5780	105	6	6	5	C6H14O6	182.172	121	0	12	1
449193	475	6	1	7	C17H14Cl2F2N2O3	403.207	60.4	0	26	3
444294	217	1	0	0	C10H16O	152.237	17.1	0	11	2
21943991	1340	11	2	7	C34H50N4O9S	690.853	185	0	48	10
3102	165	1	0	2	C13H10O	182.222	17.1	0	14	1
223368	466	2	1	0	C18H20O2	268.356	37.3	0	20	26
3776	10.8	1	1	0	C3H8O	60.096	20.2	0	4	1
6989	120	1	1	1	C10H14O	150.221	20.2	0	11	9
5311	276	3	3	8	C14H20N2O3	264.325	78.4	0	19	12
72081	2380	19	16	25	C52H74N16O15S2	1227.381	563	0	85	1001
221493	637	5	4	4	C24H40O5	408.579	98	0	29	1
936	114	2	1	1	C6H6N2O	122.127	56	0	9	2
3000226	994	6	3	6	C31H48O6	516.719	104	0	37	1
187	115	2	0	4	C7H16NO2+	146.21	26.3	1	10	1
643975	1560	20	9	13	C27H33N9O15P2	785.557	356	0	53	63
4604	269	4	3	1	C4H3N3O4	157.085	108	0	11	5
996	46.1	1	1	0	C6H6O	94.113	20.2	0	7	2
4633679	1320	8	2	2	C28H24FeN4O4	536.369	101	0	37	10
46936732	593	14	10	6	C17H34N4O10	454.477	262	0	31	1
243	104	2	1	1	C7H6O2	122.123	37.3	0	9	1
712	2	1	0	0	CH2O	30.026	17.1	0	2	1
1176	29	1	2	0	CH4N2O	60.056	69.1	0	4	2
6857417	170	7	6	5	C6H12O7	196.155	138	0	13	1
193653	161	6	3	5	C5H9NO4S	179.19	126	0	11	1
4488	349	7	2	3	C13H9F3N2O2	282.222	62.2	0	20	8
47499	958	13	4	9	C20H20N6O9S	520.473	232	0	36	14
5756	411	3	3	0	C18H24O3	288.387	60.7	0	21	9
5284555	650	7	3	2	C22H32N2O5S	436.567	113	0	30	2
9046	613	2	1	3	C25H32O2	364.529	29.5	0	27	1
3739	714	6	4	9	C20H14I6N2O6	1139.767	133	0	34	6
5361	3020	23	12	16	C51H40N6O23S6	1297.26	534	0	86	924
2378	362	1	0	4	C22H18N2	310.4	17.8	0	24	1
3002977	751	6	1	8	C29H41F2N5O	513.678	63	0	37	2
2795	291	2	1	5	C17H20ClNO	289.803	23.5	0	20	1
2893	331	3	1	4	C17H24O3	276.376	46.5	0	20	1
2966	202	1	2	1	C10H13N3	175.235	53.1	0	13	1
941361	487	4	0	6	C26H26F2N2	404.505	6.5	0	30	1
3396	653	5	1	7	C29H31F2N3O	475.584	35.6	0	35	2
4057	432	3	1	5	C21H26NO3+	340.443	46.5	1	25	1
6018	425	4	0	4	C19H27NO3	317.429	38.8	0	23	3
23305354	817	7	3	2	C27H42N2O5S	506.702	140	0	35	6
134018	448	6	1	5	C16H16N2O3S	316.375	111	0	22	1
208898	800	7	1	18	C31H44N2O5S	556.762	97.2	0	39	1
71301	483	7	3	6	C22H25F2NO4	405.442	71	0	29	1
72332	968	10	2	11	C29H39NO9	545.629	124	0	39	1
644241	817	9	2	6	C28H22F3N7O	529.527	97.6	0	39	20
6918537	523	4	2	3	C17H25N3O2	303.406	76.4	0	22	1
11953931	1410	7	2	7	C43H52N4O5	704.912	99.9	0	52	1
444020	263	8	8	5	C10H21NO7	267.278	154	0	18	1
53708	371	3	2	3	C12H12N2O2S	248.3	83.5	0	17	13
2350	449	5	1	8	C21H25ClN2O3	388.892	62.7	0	27	1
23725064	2080	13	13	18	C57H70N12O9S2	1131.382	401	0	80	998
65833	295	2	1	5	C15H22N2O	246.354	46.3	0	18	1
9574101	731	7	4	11	C24H35N5O5	473.574	146	0	34	6
16129632	3700	29	20	19	C86H97Cl3N10O26	1793.116	561	0	125	970
40326	521	3	0	7	C21H20Cl2O3	391.288	35.5	0	26	1
3036505	441	2	1	8	C24H23ClO2	378.896	29.5	0	27	1
108143	546	3	2	3	C22H25NO3	351.446	66.4	0	26	5
71360	586	7	0	8	C24H27FN2O4	426.488	64.8	0	31	4
30668	263	2	1	3	C11H12Cl2N2O	259.13	33.6	0	16	1
121892	348	5	3	6	C16H18FN3O2	303.337	76.4	0	22	2
10180	426	4	1	6	C20H24N2OS	340.485	57.6	0	24	5
6918670	926	6	3	4	C25H34O6	430.541	104	0	31	1
11219835	382	6	1	3	C15H9FN2O3	284.246	76.2	0	21	1
441244	327	6	1	3	C10H9AgN4O2S	357.136	95.3	0	18	1
6476	294	2	0	1	C12H13NO2	203.241	37.4	0	15	2
61635	18.8	9	0	0	GaN3O9	255.735	189	0	13	1
65781	666	5	2	3	C20H28O5S	380.499	100	0	26	7
3671	288	2	0	3	C14H18N2O	230.311	34.4	0	17	2
57537	337	3	1	6	C19H25NOS	315.475	51.7	0	22	9
3000391	7.5	11	1	0	Cl4H2O11-4	319.805	196	-4	15	1
3010818	1240	8	4	14	C36H53N7O6	679.863	180	0	49	48
60149	623	3	1	5	C24H26ClFN4O	440.947	40.5	0	31	2
4184	342	2	0	0	C18H20N2	264.372	6.5	0	20	1
12035	148	4	3	3	C5H9NO3S	163.191	67.4	0	10	3
104850	583	3	1	4	C22H21Cl3N4O	463.787	50.2	0	30	2
71364	2720	18	15	30	C59H89N19O13S	1304.541	552	0	92	256
129228	282	5	1	3	C10H8F2N4O	238.198	73.8	0	17	2
9838022	193	2	1	5	C14H23NO	221.344	23.5	0	16	35
5312125	654	9	3	13	C25H32F3N3O4	495.543	97	0	35	2
6918456	555	6	0	6	C20H20FNO3S	373.442	74.8	0	26	3
443894	674	3	2	3	C26H25ClN2O3	448.947	69.6	0	32	13
219024	587	10	5	4	C15H18N8O5	390.36	187	0	28	6
11954293	482	6	2	2	C21H20ClNO5	401.843	87.1	0	28	1
23724878	3740	30	21	22	C88H100Cl2N10O28	1816.71	573	0	128	768
443940	235	6	5	3	C9H11NO5	213.189	124	0	15	8
6918523	894	7	2	11	C25H36N6O4S	516.661	126	0	36	3
216235	720	9	1	6	C18H15ClN2O6S2	454.896	144	0	29	45
5488548	606	5	3	8	C25H32N2O4	424.541	89.9	0	31	30
23724530	2010	16	4	11	C56H87NO16	1030.303	242	0	73	15
2159	549	6	2	7	C17H27N3O4S	369.48	110	0	25	5
11243969	609	4	2	2	C18H25N3O2	315.417	90.4	0	23	1
82148	280	2	1	4	C15H17NO2	243.306	38.3	0	18	2
10182969	777	5	1	5	C25H25N5O4	459.506	111	0	34	4
151164	460	5	5	7	C15H28N4O4	328.413	151	0	23	4
53276	350	6	3	6	C15H17FN4O2	304.325	89.3	0	22	12
5282489	244	4	3	16	C20H41NO3	343.552	83.6	0	24	1
948	29.3	2	0	0	N2O	44.013	54.5	0	3	1
5709	302	1	1	3	C16H24N2	244.382	24.4	0	18	9
6445226	1000	8	2	17	C34H41N7O5	627.746	154	0	46	11
2366	83.3	2	1	3	C8H12N2	136.198	24.9	0	10	4
44151801	3390	18	17	41	C82H103ClN18O16	1632.286	513	0	117	996
125017	266	3	2	4	C16H25NO2	263.381	43.7	0	19	2
6918558	491	4	1	11	C26H37NO3	411.586	49.8	0	30	1
60860	166	1	2	2	C8H10IN3	275.093	64.4	0	12	2
22297	101	1	1	4	C9H19N	141.258	12	0	10	1
164739	165	4	4	2	C9H13NO3	183.207	86.7	0	13	8
6437380	671	2	1	10	C30H32Cl3NO	528.942	23.5	0	35	1
1993	138	2	0	4	C8H18NO2+	160.237	26.3	1	11	1
4436	272	1	1	2	C14H14N2	210.28	24.4	0	16	7
4494	783	8	1	6	C19H19N3O6	385.376	134	0	28	5
13752005	642	3	2	2	C21H29NO2	327.468	52.8	0	24	3
7558	95	1	1	3	C10H21N	155.285	12	0	11	1
219090	997	14	3	7	C23H22F7N4O6P	614.414	124	0	41	3
5277	538	2	2	0	C21H32N2O	328.5	48.9	0	24	2
5282204	634	8	2	2	C13H10ClN3O4S2	371.81	136	0	23	8
5335	451	5	2	4	C15H14N4O2S	314.363	98.4	0	22	6
3033968	648	2	1	2	C21H26O2	310.437	37.3	0	23	8
2132	259	3	3	3	C13H18Br2N2O	378.108	58.3	0	18	2
1712095	511	5	1	9	C24H31NO4	397.515	49	0	29	1
19371515	479	3	0	1	C19H21N3O	307.397	38.1	0	23	1
9854073	1690	14	3	15	C45H57NO14	835.944	202	0	60	6
121396	227	5	4	5	C6H10N2O5	190.155	130	0	13	6
10133	605	4	3	4	C24H40O4	392.58	77.8	0	28	1
443936	1050	9	1	8	C27H34F2O7	508.559	107	0	36	2
3080	32	3	3	2	C3H8OS2	124.216	22.2	0	6	1
443943	887	6	1	2	C24H32ClFO5	454.963	72.8	0	31	10
151075	337	3	2	4	C15H14N2O2	254.289	86.2	0	19	21
4477	404	4	2	2	C13H8Cl2N2O4	327.117	95.2	0	21	7
72385	520	10	1	35	C33H60O10	616.833	103	0	43	1
65015	456	8	6	4	C28H54N8	502.796	78.7	0	36	1
5282230	464	5	2	6	C18H17NO5	327.336	84.9	0	24	6