10954687
  -OEChem-05102407093D

 39 41  0     1  0  0  0  0  0999 V2000
   -0.5201   -0.3752   -0.4314 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6142    1.1887   -0.5079 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7809   -0.6779    0.3466 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8554   -0.8330    0.2409 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1004    0.5952    1.1307 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6294    1.7312    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9193    1.5781    0.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    0.3797    1.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    0.5502    1.3392 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0379   -0.8812   -0.4787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6329    1.7027   -1.9512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676   -0.0358    0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9084   -1.1214   -0.8544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575   -2.0865    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1625   -1.7148   -1.5185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4628   -0.8166   -1.4335 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -1.5357    1.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5714    0.6287    2.0890 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4207    2.6352    0.8077 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4086    2.0111   -0.4942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7276    1.7654   -0.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8230    2.4872    0.8194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7291    0.4215    2.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3479    0.3708    1.3266 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8472   -0.1170    2.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0370    1.5327    1.5630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6913    2.7964   -1.9758 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2719    1.4012   -2.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901    1.3082   -2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0733   -0.6193    0.2370 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4040    0.7621   -0.6674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0376   -0.2825   -1.5443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6166   -1.9924   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -1.3353   -0.4121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1568   -1.9144    2.0176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7492   -2.4011    1.4643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3175   -2.9225    0.5640 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3328   -2.3264   -1.8550 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1040   -1.8077   -2.0492 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  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  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 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 32  1  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>
10954687

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
10 -0.28
12 0.14
15 -0.3
3 0.14
38 0.15
39 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
3 4 13 14 hydrophobe
5 1 2 3 5 6 rings
5 1 2 4 7 8 rings
5 3 5 9 10 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
00A727BF00000001

> <PUBCHEM_MMFF94_ENERGY>
59.3355

> <PUBCHEM_FEATURE_SELFOVERLAP>
21.237

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 17489588935396715283
12138202 97 18044072593175446180
12202030 40 18271240517605825454
12423570 1 12447252387070359461
12524768 44 18336828718264325947
13024252 1 14707207673873099297
13380536 127 17240769419671469260
13380537 58 17679285391535374204
13898156 1 16661209122593215036
14181834 199 17829315140504008479
14614273 12 18114732720819203647
14817 1 11253980523942900430
15207287 21 18193810808248934667
15219456 202 18202281360425450946
15309172 13 17843956173073271576
15490181 7 17831288411657087509
15852999 172 17904163033002249708
15881359 60 17693329663804437838
16945 1 18199473340397356554
19868273 325 18114181938487227724
200 152 17131534120588788989
20525323 117 18409725158027631304
20711985 344 18114174181902859213
21501502 16 18272088262487609322
22721475 48 18411705408481344450
22802520 49 18268724804884078622
23419403 2 17331340762555368973
23557571 272 18334857195527303300
23559900 14 17909548355890142318
2748010 2 18271525303865093230
369184 2 12901841488123644108
5255222 1 17976541611299867671
568465 68 17846214509838003962
576247 118 17829368908915263546
5845 1 9255161413622290317
598444 67 17838357188980983429
81228 2 18261674787945410305

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.14
2.03
1.5
0.95
0.07
0.35
1.15
-0.3
-0.61
0.33
0.12
-0.09
0.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
657.43

> <PUBCHEM_SHAPE_VOLUME>
171.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$