85132500
-OEChem-03252304023D
37 39 0 1 0 0 0 0 0999 V2000
-2.7950 1.0762 -1.5701 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8948 -1.0360 0.5817 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9675 0.6140 -0.3700 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.1693 1.2428 0.4848 C 0 0 2 0 0 0 0 0 0 0 0 0
1.4864 -0.6730 0.2948 C 0 0 2 0 0 0 0 0 0 0 0 0
2.9383 -0.2253 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3709 1.2286 -0.1789 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4629 0.3515 0.4927 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.9021 2.2977 -0.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8782 -1.9234 -0.2913 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9415 1.2016 -0.7179 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1569 1.8117 1.8657 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9745 -0.4409 0.9781 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4691 -0.7143 -1.4730 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.5584 -1.1068 0.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6063 -2.0027 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.9115 -1.7018 0.3104 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7176 0.4813 -1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3792 -0.6882 1.3894 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7175 1.8456 -1.0145 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5406 1.7946 0.7416 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0789 0.5832 1.3767 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.3587 2.6573 -1.2966 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.3386 3.1533 0.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -2.7973 0.1814 H 0 0 0 0 0 0 0 0 0 0 0 0
1.0710 -2.0086 -1.3664 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5911 1.0535 2.5233 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.7421 2.1948 2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8547 2.6519 1.7976 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1959 -1.5066 1.0998 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6231 -0.0622 1.9442 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9106 0.0764 0.7417 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3976 -0.1954 -1.7357 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6824 -1.7881 -1.4420 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7563 -0.5372 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.9310 -3.0333 -0.2504 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.9966 -2.7844 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0
1 11 2 0 0 0 0
2 17 2 0 0 0 0
3 4 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 18 1 0 0 0 0
4 8 1 0 0 0 0
4 9 1 0 0 0 0
4 12 1 0 0 0 0
5 6 1 0 0 0 0
5 10 1 0 0 0 0
5 19 1 0 0 0 0
6 7 1 0 0 0 0
6 13 1 0 0 0 0
6 14 1 0 0 0 0
7 20 1 0 0 0 0
7 21 1 0 0 0 0
8 11 1 0 0 0 0
8 15 1 0 0 0 0
8 22 1 0 0 0 0
9 11 1 0 0 0 0
9 23 1 0 0 0 0
9 24 1 0 0 0 0
10 16 1 0 0 0 0
10 25 1 0 0 0 0
10 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
12 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
13 32 1 0 0 0 0
14 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 2 0 0 0 0
15 17 1 0 0 0 0
16 36 1 0 0 0 0
17 37 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
85132500
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
9
14
15
4
8
13
7
6
5
12
3
1
10
11
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.57
10 0.14
11 0.46
15 -0.1
16 -0.29
17 0.5
2 -0.57
36 0.15
37 0.06
8 0.17
9 0.05
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8
> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
3 6 13 14 hydrophobe
4 3 5 6 7 rings
4 4 8 9 11 rings
7 3 4 5 8 10 15 16 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4
> <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>
5
> <PUBCHEM_CONFORMER_ID>
051304D400000002
> <PUBCHEM_MMFF94_ENERGY>
51.3207
> <PUBCHEM_FEATURE_SELFOVERLAP>
30.689
> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18271254888471452150
10759866 29 17894917321624370854
108231 29 18201438107768222488
10863032 1 17822565014987516078
10967382 1 18121785198847848972
11132069 177 18272091625325949243
11206711 2 18334861623110960911
11680986 33 18122902028058718666
12138202 97 17968650502468029765
12423570 1 18042707038604894049
12716301 132 18118374380977601441
13140716 1 18410009948645547112
13299463 15 18409168818034088345
14178342 30 18196656194529135656
14614273 12 18335984173091018439
14761567 1 18268424625081810974
14817 1 17323737523252664801
15848700 24 18271811275525077799
15852999 172 18048296874063075742
15906896 17 17199684973699016577
16752209 62 18333725810472612674
16945 1 18336828567882532724
17357779 13 18265035003228707607
19868273 293 17895194346761476116
20510252 161 18343024380635301008
21061003 4 18060420239547401249
21339142 36 18272929427352817401
22182313 1 18264755722532021653
22721475 48 18340773757331483203
22802520 49 17843979039416209302
2334 1 18266177416741327860
23402539 116 18342166799872675342
23419403 2 17985241183553915385
23463225 33 18335706090932717274
23493267 7 17313653911210134859
23526113 38 17987217972385151048
23559900 14 18341605972503048986
2748010 2 18339071708915548724
3286 77 17916021459534951875
427121 178 16050462260704345073
81228 2 18339098020022140064
> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.49
2.32
1.23
1.52
0.1
0.03
-1.75
-0.34
-1.05
0.11
0.18
0.44
0.69
> <PUBCHEM_SHAPE_SELFOVERLAP>
718
> <PUBCHEM_SHAPE_VOLUME>
187.5
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$