38037
 OpenBabel05082101303D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.0935    2.9142    0.4305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7552   -2.3523   -0.5456 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2259    1.8365   -0.7054 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4982   -0.1055    0.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.2946    0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3374   -1.1929   -0.1991 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    1.1645    0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7893    0.7414   -0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4638   -1.5127    0.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4234    1.3470    0.1913 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7196   -1.0105   -0.2464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1713    0.5591   -0.2383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8458   -1.6949    0.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2625    0.2595   -0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6996   -0.6590    0.1891 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9442   -2.1891   -0.3864 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4174    2.0267    0.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096    1.6913   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.3367    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579   -2.6406    0.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3404    0.4017   -0.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7744   -0.8147    0.2337 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  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 17  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
38037

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
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
6 -0.15
7 -0.15
8 -0.15
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 4 6 7 10 11 14 rings
6 5 8 9 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
0000949500000002

>  <PUBCHEM_MMFF94_ENERGY>
42.4987

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18409164445805146065
10922523 26 18335421291793607991
1100329 8 16463606838253212971
11405975 8 18410293584222526491
11471102 20 18341046324646229292
116883 192 18055357933700304796
11715629 250 18266738158939192685
12403259 415 18114177481176565445
12500047 106 18333448733631824103
12507560 40 18408887360369128621
12916754 54 18342744035346200443
12932764 1 17488741314831560337
13134695 92 17560506314518185496
13296908 3 18410015441924471131
13544592 145 18263363603197840927
13571099 22 18271806778857615046
14115302 16 18042420044595156390
14325111 11 18409729590523545041
14415576 193 18336829817992556420
14648413 74 18410011056936734000
14866123 147 16827846487873075106
14911166 2 18265333902280978831
15196674 1 18409730647038053087
15219456 202 18410292544555584385
15375462 6 18339081621747397796
15442244 35 18269561546107012824
15536298 74 18411982476737057402
16945 1 18339648815107382530
17041 50 18338801104801614734
17804303 29 18334863762025883535
18186145 218 18114739343959467405
19049666 15 18408605872296500307
19591789 44 15964857347635188506
200 152 17703501113188034223
20510252 161 18337674217474365473
20645477 56 18260829306738290085
20645477 70 18202002109809536718
20671657 53 18200041625201533798
21065198 57 18410012134952413155
21486144 27 18334849515761670797
21501502 16 18411418453184418763
21524375 3 17697601348700125352
221490 88 18337963371467797442
22943178 12 18335701671622314315
23402655 69 18343298141645331445
23557571 272 17822289123747988885
23559900 14 18340764854286427674
25 1 18119242870846628997
2748010 2 18335986453560312567
3004659 81 17897736358175696334
335352 9 18265615368730935167
495365 180 18059275622041285129
5104073 3 18408324397583553905
59124914 9 17904199231467480209
6049 1 18261407670896534339
633830 44 18337662028230500877
69090 78 18412541037888406759
7364860 26 18342178899359459200
74978 22 18410857633434491195
8809292 202 18334863770600026307
93112 12 18410293584059093335
9709674 26 18409450327381580587

>  <PUBCHEM_SHAPE_MULTIPOLES>
314.3
7.85
2.67
0.76
2.62
0.82
0.02
0.77
0.9
-2.04
-0.09
0.12
-0.01
1.45

>  <PUBCHEM_SHAPE_SELFOVERLAP>
654.653

>  <PUBCHEM_SHAPE_VOLUME>
173.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
