85669481
  -OEChem-03242323473D

 40 42  0     1  0  0  0  0  0999 V2000
    1.2515    0.1471    1.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3479    1.4035   -0.2224 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2610   -0.0235   -0.2754 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6957    0.1018    0.2899 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6218    1.2186    0.6190 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6479   -0.8448    0.6589 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7079    2.2388    0.5411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0307    1.5837    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857    0.7374   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5763    2.0256   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6960   -0.7784   -0.4447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7844   -1.5281   -0.0669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7049   -0.6118   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -2.2520   -0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1085   -0.5652    0.1002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9809   -2.8528   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2735   -0.4250   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6999   -0.1652    1.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8587    2.1098    1.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0950   -1.5543    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6915    3.2990    0.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5550    2.1815    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8217    1.8881    0.8746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3383    1.8587   -0.8331 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6788    0.6078    0.6312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2422    1.4946   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041    1.4044   -2.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594    3.0045   -1.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3686    2.1711   -2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7082   -0.5122   -1.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884   -1.0706   -0.9894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2787   -0.4494   -1.8277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0554   -2.8862   -0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3506   -2.4585   -0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2182   -2.5689    0.7056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4653    0.4524   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1525   -0.7524    1.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8163   -1.2457   -0.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3156   -3.4967    0.5571 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8099   -3.3221   -0.5271 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
85669481

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
12
7
14
8
10
6
13
15
2
11
4
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.56
12 -0.28
13 0.14
16 -0.3
39 0.15
40 0.15
5 0.28
6 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 11 14 15 hydrophobe
5 2 3 4 7 8 rings
8 1 2 3 5 6 9 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
051B366900000001

> <PUBCHEM_MMFF94_ENERGY>
53.6388

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.321

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411981390321607403
11769659 78 18341331072166479771
12423570 1 17898292706320674256
12553582 1 18413386540538922863
13140716 1 18050564337669988595
14178342 30 18055337283539958211
14181834 199 17680141069253636596
15001771 113 18340207362708892872
16945 1 18341331111032364048
20559304 39 18268430320836147507
20645477 70 17974840985372910487
21501502 16 18267869380510734802
21524375 3 16959568530493983693
22344851 12 16843888787602451656
22721475 48 18341333288496516835
2334 1 18197217168291204706
23388829 49 18338236071615169957
23402539 116 18337664347570810796
23419403 2 15742376946190608409
23552423 10 18408891732398039629
23559900 14 18270954636303730032
2748010 2 18265042544779562309
34934 24 18342449383230055359
528886 8 18339359789752258306
6992083 37 17906187160673352536
7364860 26 18198060476772731577
81228 2 18189893128371314553

> <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.71
2.72
1.03
2.99
0.69
-0.08
1.88
-0.3
-0.39
-0.27
-0.32
-0.34
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.891

> <PUBCHEM_SHAPE_VOLUME>
185.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$