16685
  -OEChem-05231304503D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.0032   -3.0994    0.6525 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3294    2.9568   -0.8475 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.5613    1.5701    1.0385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1315    1.4540    1.1953 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2957   -1.7273   -1.2733 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0939   -0.8297   -0.5977 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6653   -0.8264   -0.5742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0605   -1.4254    0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1973    0.5274   -0.9133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2594    1.2837   -0.4177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1227   -0.6692    0.7129 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.7391    0.8105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940   -0.2084   -1.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2222    0.6855    0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8802   -0.0337    1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6659    0.4969   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8090    0.5842    0.5201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4581    1.0043   -1.5546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8742   -1.1353    1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1008   -1.2177    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4981   -0.2650   -2.4933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9800    0.0249    2.4385 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3817    0.9736   -1.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  2  0  0  0  0
 11 14  1  0  0  0  0
 11 19  1  0  0  0  0
 12 15  1  0  0  0  0
 12 20  1  0  0  0  0
 13 16  2  0  0  0  0
 13 21  1  0  0  0  0
 15 17  2  0  0  0  0
 15 22  1  0  0  0  0
 16 17  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16685

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
3
2
7
4
9
8
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 -0.15
16 -0.15
17 0.18
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.18
4 -0.18
5 -0.2
6 0.1
7 0.1
8 0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 6 8 9 10 11 14 rings
6 7 12 13 15 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>
0000412D00000001

> <PUBCHEM_MMFF94_ENERGY>
40.2171

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18131349683052618465
11132069 177 18410301310910896293
11265709 11 17977105979199846731
11796584 16 7924542599892156976
12173636 292 18335417911907586245
12251169 10 18113057133870684356
12633257 1 18260829319085206344
13583140 156 16443067205622879981
13764800 53 18271812323597155675
13965767 371 17318730158258103132
14178342 30 18260268576950898218
14341114 328 17895202146480367428
14787075 74 16453223656210610390
18186145 218 17060068068418277926
18219364 16 17346320461400358666
19050596 39 17603868935561390376
19862831 5 13901902310795018262
200 152 15719660065234941122
20510252 161 18338524028124837057
20645477 56 18411986836123588068
20645477 70 16702032954667549686
20871999 31 9583528624248395802
21524375 3 18198341758650065423
21618674 25 18202004283479472543
21650355 55 18189052173843270827
231179 274 17489870462271761986
23175994 123 17413327779615446766
23402539 116 18339356474702715935
23402655 69 15482675667217283584
23403322 49 11097844186293852080
23419403 2 17613133575546478271
23557571 272 18269574864689938462
23559900 14 18266195958031009198
25 1 16845577526120457542
27216 239 18129656525287123379
3286 77 13623540051502583285
4072396 5 17458635446093315201
58807428 26 18189065217949008563
633830 44 17274263837919414677
7097593 13 17822843187572434162
7808743 9 18336837467345180460
81228 2 18338237180176012463
90316 7 17967250892859331341

> <PUBCHEM_SHAPE_MULTIPOLES>
361.18
8.78
2.68
1.42
5.53
0.26
0.05
-5.26
-3.49
-2.79
0.02
0.68
-0.06
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.246

> <PUBCHEM_SHAPE_VOLUME>
210.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$