63077
-OEChem-10171906513D
22 23 0 0 0 0 0 0 0999 V2000
-0.0710 -2.7114 0.0017 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.0735 2.7125 0.0036 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2204 2.7182 -0.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-3.2181 -2.7198 -0.0041 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-4.7911 -0.0015 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0
5.7105 -0.0017 -0.0031 Cl 0 0 0 0 0 0 0 0 0 0 0 0
-0.2470 0.0008 0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1999 0.0012 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9542 -1.2077 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.9561 1.2083 0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8961 0.0033 -1.2075 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8985 -0.0012 1.2085 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3509 1.2074 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.3492 -1.2085 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0475 -0.0011 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 0.0026 -1.2088 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2934 -0.0017 1.2071 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9896 0.0002 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3669 0.0049 -2.1576 H 0 0 0 0 0 0 0 0 0 0 0 0
1.3711 -0.0029 2.1596 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8202 0.0038 -2.1582 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8245 -0.0037 2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0
1 9 1 0 0 0 0
2 10 1 0 0 0 0
3 13 1 0 0 0 0
4 14 1 0 0 0 0
5 15 1 0 0 0 0
6 18 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
7 10 1 0 0 0 0
8 11 2 0 0 0 0
8 12 1 0 0 0 0
9 14 1 0 0 0 0
10 13 2 0 0 0 0
11 16 1 0 0 0 0
11 19 1 0 0 0 0
12 17 2 0 0 0 0
12 20 1 0 0 0 0
13 15 1 0 0 0 0
14 15 2 0 0 0 0
16 18 2 0 0 0 0
16 21 1 0 0 0 0
17 18 1 0 0 0 0
17 22 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
63077
> <PUBCHEM_CONFORMER_RMSD>
0.6
> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 0.18
14 0.18
15 0.18
16 -0.15
17 -0.15
18 0.18
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.18
4 -0.18
5 -0.18
6 -0.18
9 0.18
> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1
> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 7 9 10 13 14 15 rings
6 8 11 12 16 17 18 rings
> <PUBCHEM_HEAVY_ATOM_COUNT>
18
> <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>
0000F66500000001
> <PUBCHEM_MMFF94_ENERGY>
55.2945
> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149
> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 18269816693778049634
10411042 1 18122344850868514179
10493431 412 18197789799855870137
10498660 4 18338517413348031412
10967382 1 18410855426222272963
11132069 177 18411983572296674195
11315181 36 18186239554928244460
12011746 2 18412819175575061349
12236239 1 17676487246269848936
12390115 104 18128830642290484353
12403814 3 17458063729674040045
12500047 106 18340482266517437932
12553582 1 18336263556745950499
13140716 1 18266745869201749561
13538477 17 18114179773823677946
13862211 1 18410572929407602583
14386348 63 17846784013726687814
14614273 12 18188486866031724309
14790565 3 18338813238486029441
15042514 8 18337396066618322891
16752209 62 18408595981129521483
16945 1 18410573985837168905
17804303 29 18341612667782024585
200 152 16515398577718364124
20028762 73 17985272017858200959
20279233 1 17847066588188756502
20510252 161 18271527498551515009
20600515 1 18342468027573110244
20645477 56 18340771455340081073
20871999 31 18411423929452305220
21267235 1 18335428975411024658
2297311 6 18341905086620359004
23175994 123 17060625507807326352
2334 1 17978228593513801161
23366157 5 17754172303790823165
23402539 116 18341608248102661966
23526113 38 17632020749822515326
23557571 272 18272937098518186692
23559900 14 18200316503525073030
23598291 2 17822018652619668758
2748010 2 18122619728932908269
335352 9 18410574007480849845
34934 24 18411132511874438415
43471831 8 18263360304763729963
474 4 17024603402606268876
5104073 3 18339643472236671392
573450 72 18261384534335011330
59755656 215 18339081484377607566
69090 78 17561358496037824407
7364860 26 17838051507437165502
77492 1 17676206875052254080
81228 2 18270135525478668353
9709674 26 18272095942016047382
> <PUBCHEM_SHAPE_MULTIPOLES>
381.65
8.81
2.68
0.94
6.29
0
0
0
0.01
-3.34
0
0.81
0
0
> <PUBCHEM_SHAPE_SELFOVERLAP>
774.367
> <PUBCHEM_SHAPE_VOLUME>
214.1
> <PUBCHEM_COORDINATE_TYPE>
2
5
10
$$$$