28237
  -OEChem-06022506333D

 39 40  0     1  0  0  0  0  0999 V2000
    0.9869   -0.9937   -0.1414 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6543    0.4299    0.4047 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1079   -1.9826    0.3321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7629    0.8829   -0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3540   -1.4508    0.4416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8302   -0.1197    0.4677 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5272   -1.5389   -0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.3965    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4871   -0.4496    0.1915 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -1.0265   -1.6882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.9627    0.6493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1982    0.3142    0.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6721    2.5341   -0.6121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1789    0.6102    1.1270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5254    0.4313   -1.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6323    0.3622    1.5045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0520   -2.0949    1.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0748   -2.9801   -0.0874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9756    1.8613    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8099    1.0285   -1.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6371   -2.4266    0.0273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2584   -1.5934    1.5265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7977   -0.1424    1.5662 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6627   -1.6244   -1.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2393   -2.2446    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7471   -0.4380   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3866   -0.7824    0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.0335   -2.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1186   -0.7488   -2.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.3454   -2.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9257    1.6512    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0710    0.9897    1.7451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7280    2.8658   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5327    3.1699   -0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3372   -0.2790    1.7461 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8044    1.4177    1.7646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1534    0.9204    0.7353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5197    0.7467   -1.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.2193   -2.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  2  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28237

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
11 0.14
12 -0.28
13 -0.3
14 0.14
15 -0.3
2 0.14
33 0.15
34 0.15
38 0.15
39 0.15
6 0.14
8 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
6 1 2 3 4 6 7 rings
6 1 2 5 8 9 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
00006E4D00000001

> <PUBCHEM_MMFF94_ENERGY>
33.9488

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.163

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18410570661010339880
10608611 8 18334008428089783677
10967382 1 18409445864952296898
10980938 120 18335696139741392858
11132069 177 18341037584456334258
11471102 20 18409724041209468821
11543360 7 15769484438963495065
11578080 2 12252738335173488631
12011746 2 18408882902393490310
12251169 10 18408323310624550368
124424 183 17967805020680582626
12654215 9 18115859715958628437
12696612 119 18336551598416023932
13134695 92 18189602870091174364
13140716 1 18337673134467250274
13380535 21 18263373649099933275
13380535 76 18342173401242508407
13581323 91 17676209082649730571
13583140 156 17168131361009085729
13705890 14 13758077428201537068
13897977 150 18410571837868347713
13922767 16 18408880711548835873
14251717 144 18412536605133594967
14344429 50 18334022665763860766
14993402 34 18411419497209462526
15219456 202 18187642496814866949
15653759 3 17385446505607715505
15775835 57 18408608092752394056
16945 1 18409164411534799194
18186145 218 18412547591649440551
18219364 16 18260546715017127009
18511873 20 18410570699791711210
20233049 118 17895189944335614548
20511035 2 18127687339033135530
20645477 70 18268701732731098111
20671657 1 18337398248060451364
21130352 189 18334007268316634612
21501502 16 18266178524758533143
21524375 3 18268988863688957901
21639500 275 18340474664605003509
22094290 62 18337105765224784400
22854114 111 18334861614810962043
22892500 29 18187628190009616725
231179 274 18114168718883735301
23184049 59 18411138017442055424
2334 1 18121780800785546146
23402539 116 18271796870236090502
23402655 69 18272360941682644797
23419403 2 15657681462355320683
23463225 33 18409728490901199552
23559900 14 18057050310446818828
25 1 18410013221426210227
2748010 2 18266465484413749058
474 4 18412829092522757081
53812653 166 18410012134889200794
69090 78 18411975888769214067
7364860 26 18129667396060625374
74978 22 18336828692341547818
77492 1 17775559828159620269
9999458 23 17967817167048503678

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
6.11
2.06
1.1
4.06
0.29
0.34
1.41
-0.91
-1.19
0.17
0.38
-0.04
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.843

> <PUBCHEM_SHAPE_VOLUME>
178.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$