439951
-OEChem-10012103573D
22 23 0 1 0 0 0 0 0999 V2000
2.3763 -0.0691 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0
3.0389 -1.5468 -0.6929 O 0 0 0 0 0 0 0 0 0 0 0 0
-1.1429 2.0699 -0.2272 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7162 0.8907 0.0566 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3868 -0.0083 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5410 0.7570 -0.1125 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1417 0.5363 0.2112 C 0 0 2 0 0 0 0 0 0 0 0 0
0.2194 2.1607 -0.1263 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5142 -1.4040 0.2128 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8215 0.1941 -0.1537 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7887 -1.9809 0.1736 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9233 -1.1922 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6258 -0.4074 -0.8845 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7684 1.4344 0.1583 H 0 0 0 0 0 0 0 0 0 0 0 0
0.7107 3.1214 -0.1943 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.7668 2.8528 -0.3659 H 0 0 0 0 0 0 0 0 0 0 0 0
0.3568 -2.0361 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7054 0.8071 -0.2942 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.8933 -3.0568 0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.9036 -1.6612 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5941 0.0092 -1.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3387 -0.1643 1.5861 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 22 1 0 0 0 0
2 13 2 0 0 0 0
3 6 1 0 0 0 0
3 8 1 0 0 0 0
3 16 1 0 0 0 0
4 5 1 0 0 0 0
4 7 1 0 0 0 0
4 8 2 0 0 0 0
5 6 1 0 0 0 0
5 9 2 0 0 0 0
6 10 2 0 0 0 0
7 13 1 0 0 0 0
7 14 1 0 0 0 0
8 15 1 0 0 0 0
9 11 1 0 0 0 0
9 17 1 0 0 0 0
10 12 1 0 0 0 0
10 18 1 0 0 0 0
11 12 2 0 0 0 0
11 19 1 0 0 0 0
12 20 1 0 0 0 0
13 21 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
439951
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
9
8
3
7
1
6
2
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 0.45
15 0.15
16 0.27
17 0.15
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.06
22 0.4
3 0.03
4 -0.18
6 -0.15
7 0.52
8 -0.3
9 -0.15
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2
> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
5 3 4 5 6 8 rings
6 5 6 9 10 11 12 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
13
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1
> <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>
7
> <PUBCHEM_CONFORMER_ID>
0006B68F00000004
> <PUBCHEM_MMFF94_ENERGY>
15.9999
> <PUBCHEM_FEATURE_SELFOVERLAP>
35.618
> <PUBCHEM_SHAPE_FINGERPRINT>
10353120 184 18259703415088754279
12032990 46 18337116752009759291
12524768 44 18267018551678908385
12716758 59 18267020561644540076
15848700 24 18341606062154095391
16945 1 18335696118298172289
17990270 104 18194967571811540518
20201158 50 18340768246883336566
20645476 183 17385449808105509939
20645477 70 17616527802280613631
20711985 344 18336267829779201128
20871998 22 18339082708347821347
22721475 48 18342748415806420158
22802520 49 18270968946697170142
232386 152 18041541620877826762
2334 1 18048032162538861121
23552423 10 17754173399154598389
23559900 14 18054506899480590782
2748010 2 18192142905360573397
369184 2 16128655271132368307
7364860 26 17980766257006997249
81228 2 18409164385633614057
> <PUBCHEM_SHAPE_MULTIPOLES>
250.81
4.38
2.13
0.83
0.68
0.38
0.13
-1.88
-0.32
-0.34
-0.16
0.53
-0.11
0.37
> <PUBCHEM_SHAPE_SELFOVERLAP>
546.331
> <PUBCHEM_SHAPE_VOLUME>
137.2
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$