73817713
-OEChem-03242323183D
35 37 0 1 0 0 0 0 0999 V2000
-0.7445 0.5515 0.8638 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2134 -1.1851 0.1778 O 0 0 0 0 0 0 0 0 0 0 0 0
0.1728 0.2777 -0.2244 C 0 0 2 0 0 0 0 0 0 0 0 0
1.5966 0.8704 0.0570 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.5424 0.9309 -1.4300 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0375 0.2395 0.3039 C 0 0 2 0 0 0 0 0 0 0 0 0
0.1500 -1.2476 -0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0237 0.9267 -1.0578 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3500 -0.0528 1.0485 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.2067 -1.8276 -0.6227 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4886 -1.4864 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4269 0.9912 -1.2438 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5097 2.2732 0.6966 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2000 -2.0246 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1265 0.7628 1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3478 0.4074 -2.3727 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.2361 1.9721 -1.5762 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.6385 0.4152 -1.8048 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3691 1.9648 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8145 -0.0727 2.0079 H 0 0 0 0 0 0 0 0 0 0 0 0
3.3496 0.3451 1.2655 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.4578 -1.7088 -1.6820 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.2540 -2.8987 -0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0
2.8259 -2.1236 1.3560 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2574 -1.5476 -0.2483 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0416 1.7815 -1.8969 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4271 0.0621 -1.8224 H 0 0 0 0 0 0 0 0 0 0 0 0
3.4698 1.2445 -1.0205 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9744 2.9802 0.0550 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5103 2.6853 0.8727 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9967 2.2451 1.6641 H 0 0 0 0 0 0 0 0 0 0 0 0
1.1120 -3.1057 -0.0722 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0160 1.8370 1.4052 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.0742 0.2643 2.1982 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1215 0.5672 0.8107 H 0 0 0 0 0 0 0 0 0 0 0 0
1 3 1 0 0 0 0
1 6 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 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
4 9 1 0 0 0 0
4 12 1 0 0 0 0
4 13 1 0 0 0 0
5 8 1 0 0 0 0
5 16 1 0 0 0 0
5 17 1 0 0 0 0
6 8 1 0 0 0 0
6 15 1 0 0 0 0
7 10 1 0 0 0 0
7 14 2 0 0 0 0
8 18 1 0 0 0 0
8 19 1 0 0 0 0
9 11 1 0 0 0 0
9 20 1 0 0 0 0
9 21 1 0 0 0 0
10 22 1 0 0 0 0
10 23 1 0 0 0 0
11 14 1 0 0 0 0
11 24 1 0 0 0 0
11 25 1 0 0 0 0
12 26 1 0 0 0 0
12 27 1 0 0 0 0
12 28 1 0 0 0 0
13 29 1 0 0 0 0
13 30 1 0 0 0 0
13 31 1 0 0 0 0
14 32 1 0 0 0 0
15 33 1 0 0 0 0
15 34 1 0 0 0 0
15 35 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
73817713
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.56
10 0.42
11 0.14
14 -0.29
2 -0.56
3 0.42
32 0.15
6 0.56
7 -0.28
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 4 12 13 hydrophobe
6 3 4 7 9 11 14 rings
8 1 2 3 5 6 7 8 10 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
15
> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0
> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2
> <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>
1
> <PUBCHEM_CONFORMER_ID>
04665E7100000001
> <PUBCHEM_MMFF94_ENERGY>
48.1625
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43
> <PUBCHEM_SHAPE_FINGERPRINT>
12251169 10 18410577266759790171
12382932 28 18269259206263554922
12423570 1 18187076226614212604
12524768 44 18187362129744384055
12696612 119 18410292488868917018
13172582 1 18338793390797777474
13380535 21 18336842955928028798
14614273 12 18047170114972947989
14817 1 17697324275568885086
15219456 202 17967815994343317869
15775835 57 18336835289590727516
16945 1 18411695465584431989
17844478 74 17822582594409977833
20511035 2 18115570561654271732
21061003 4 18123466077402026370
21501502 16 18408604772938060919
2334 1 18265607865449500910
23419403 2 15156937384477241530
23557571 272 12829483804878896501
2748010 2 18335972155719659934
276578 36 18199209354733197209
369184 2 17703210876114010299
430814 3 18044961174917666220
5084963 1 18187918508360938650
5255222 1 18408884065976387916
63268167 104 18409724045689137018
7364860 26 18342737451139820818
74978 22 18273213122822442732
81228 2 17328306256306511442
> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
3.9
2.11
1.25
0.9
0.35
-0.13
-0.37
0.91
-0.76
-0.01
0.14
-0.39
-0.27
> <PUBCHEM_SHAPE_SELFOVERLAP>
636.62
> <PUBCHEM_SHAPE_VOLUME>
165.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$