158074
-OEChem-10171907083D
22 24 0 0 0 0 0 0 0999 V2000
-1.7998 -3.2458 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-2.7361 2.9314 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0
2.9599 -2.5257 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0
0.3260 -1.2079 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.1010 1.6137 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.9317 -0.6601 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1403 0.7182 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3654 -0.3126 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1568 1.0659 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0184 -1.5340 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.4368 1.2314 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6620 -0.8257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.2435 1.9397 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.3161 -1.0220 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5250 0.3583 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7502 0.0474 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5413 1.4277 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0885 3.0150 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.1771 -1.6858 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5439 0.7377 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0
4.7692 -0.3318 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0
4.3910 2.1044 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
2 11 1 0 0 0 0
3 12 1 0 0 0 0
4 6 1 0 0 0 0
4 8 1 0 0 0 0
5 7 1 0 0 0 0
5 9 1 0 0 0 0
6 7 1 0 0 0 0
6 10 2 0 0 0 0
7 11 2 0 0 0 0
8 9 2 0 0 0 0
8 12 1 0 0 0 0
9 13 1 0 0 0 0
10 14 1 0 0 0 0
11 15 1 0 0 0 0
12 16 2 0 0 0 0
13 17 2 0 0 0 0
13 18 1 0 0 0 0
14 15 2 0 0 0 0
14 19 1 0 0 0 0
15 20 1 0 0 0 0
16 17 1 0 0 0 0
16 21 1 0 0 0 0
17 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
158074
> <PUBCHEM_CONFORMER_RMSD>
0.4
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 0.18
11 0.18
12 0.18
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.17
5 -0.17
6 0.08
7 0.08
8 0.08
9 0.08
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4
> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
1 5 acceptor
6 4 5 6 7 8 9 rings
6 6 7 10 11 14 15 rings
6 8 9 12 13 16 17 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
17
> <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>
1
> <PUBCHEM_CONFORMER_ID>
0002697A00000001
> <PUBCHEM_MMFF94_ENERGY>
47.3157
> <PUBCHEM_FEATURE_SELFOVERLAP>
25.449
> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16105013190630135019
10608611 8 18411979169728699776
10616163 171 18339364187846690438
10967382 1 18410575106196041606
11132069 177 18337948008232402352
12173636 292 18410852123350367653
12500047 106 18410568457666068036
12553582 1 17978230787673039851
13140716 1 17979638162551000425
14144814 61 18410856555381765176
14178342 30 18337657715998848738
14223421 5 18339643459420281946
14790565 3 16397204041919651064
15196674 1 18410855442964142853
15375462 6 18339361988648900390
15442244 35 18338515214593223018
15536298 74 18342458132220816522
16945 1 18338516446969249029
17492 89 18410292501701831443
18186145 218 18200038321923238176
19591789 44 15892231293132369600
200 152 18059567040389311189
20510252 161 18343303648030827345
20645477 70 18412259519439816463
21267235 1 18410583889557415570
21501502 16 18411136930899640956
221490 88 18337399330835321538
2334 1 18339361864015688387
23366157 5 18113620080278237326
23402539 116 18272082855741007943
23463225 33 18410011022550524308
23558518 356 18333737896731908899
23559900 14 18198902522902722830
238 59 16815977345887619645
2748010 2 18337393716943501813
3312278 4 18267588081432517506
335352 9 17978229361574514764
34934 24 18339071708931392407
350125 39 18338242544484416777
5104073 3 18410856546765483641
54173680 148 18265898140914570763
58051976 378 18340204210614341484
69090 78 18411978066264645303
7364860 26 18413388722645819366
74978 22 18410856521190851202
7832392 63 18410573942555465900
8809292 202 18262520423771632730
9709674 26 18412829100891379398
> <PUBCHEM_SHAPE_MULTIPOLES>
343.72
6.53
3.27
0.61
1.73
0.94
0
-0.55
0
-1.15
0
0
0.01
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
742.29
> <PUBCHEM_SHAPE_VOLUME>
190.4
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$