155795
-OEChem-09042108183D
21 22 0 0 0 0 0 0 0999 V2000
3.2480 1.5299 -0.0034 O 0 0 0 0 0 0 0 0 0 0 0 0
1.2023 -1.3429 0.0012 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.5319 -0.2641 -0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.8473 0.5892 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1597 -0.7809 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4985 0.9739 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4683 -0.0182 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1029 -1.6942 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8936 1.5190 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5078 -1.1462 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8770 0.3385 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1974 1.0451 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9465 -0.7492 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7659 2.0269 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2824 -2.7654 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7037 2.5880 0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8101 -2.1894 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 1.7341 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8537 -1.3603 -0.9022 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8480 -1.3666 0.8961 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9375 -0.2856 0.0047 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 7 2 0 0 0 0
2 8 1 0 0 0 0
3 10 2 0 0 0 0
3 12 1 0 0 0 0
4 5 1 0 0 0 0
4 6 2 0 0 0 0
4 9 1 0 0 0 0
5 8 2 0 0 0 0
5 10 1 0 0 0 0
6 7 1 0 0 0 0
6 14 1 0 0 0 0
7 11 1 0 0 0 0
8 15 1 0 0 0 0
9 12 2 0 0 0 0
9 16 1 0 0 0 0
10 17 1 0 0 0 0
11 13 1 0 0 0 0
12 18 1 0 0 0 0
13 19 1 0 0 0 0
13 20 1 0 0 0 0
13 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
155795
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 0.16
11 0.42
12 0.16
13 0.06
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.62
3 -0.62
6 -0.15
7 0.4
8 0.16
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
6 2 4 5 6 7 8 rings
6 3 4 5 9 10 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0
> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0
> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0
> <PUBCHEM_COMPONENT_COUNT>
1
> <PUBCHEM_CACTVS_TAUTO_COUNT>
2
> <PUBCHEM_CONFORMER_ID>
0002609300000001
> <PUBCHEM_MMFF94_ENERGY>
36.2296
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.4
> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18411416202590128004
11132069 177 18411974767371124424
12032990 46 18410863165368302954
12932764 1 17313093138515008064
13380535 76 18410855430195694775
14144814 61 18408321086005564288
14325111 11 18410856568409267108
15196674 1 18410574002357759045
15219456 202 18129951069875832574
15536298 74 18343018844528301902
15775835 57 18410578370350113609
16945 1 18410855477619338791
18186145 218 18343025467130450068
193761 8 17690280408828250688
200 152 18060126644600171149
20510252 161 18343586265078416201
20645476 183 17823717423875914006
20871998 184 18128824221050431295
21267235 1 18410582772686616027
21501502 16 18338794490494060507
23402539 116 18272077292930009148
23402655 69 18197200483351101653
23463225 33 18335136458384632274
23559900 14 18272369772578373832
2748010 2 18338521815852598487
5104073 3 18410856572530012680
528886 8 18410849954170051019
53812653 166 18343297063402668944
54173680 148 18192434292837564339
6333449 129 18412543206477255821
69090 78 18202558497005385295
7364860 26 18124877858927722246
8809292 202 18261116304568254955
> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
6.04
1.68
0.6
2.34
0.06
0
-0.66
0.01
-0.15
0
-0.01
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
549.622
> <PUBCHEM_SHAPE_VOLUME>
135.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$