10987385
  -OEChem-04182407553D

 39 41  0     1  0  0  0  0  0999 V2000
    0.3422   -0.5471   -0.4112 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3978    0.5172   -0.8441 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6828    1.5581    0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1066    0.4281    0.7295 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2010   -1.7695   -0.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7750   -0.0129   -0.4455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7280   -0.8182   -1.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002   -1.1601    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5643    0.6629    0.8824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    2.5495   -0.8200 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    2.3409    1.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793   -1.1044   -0.8184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5386   -2.6890    0.9908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4668   -0.0660    0.2049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9403    0.1105    0.4331 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4003    0.7678   -1.9133 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3044    0.1568    1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4421   -2.3527   -0.9201 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4336    0.7476   -0.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2793   -0.4093   -1.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4417   -1.6605   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.0338   -2.1475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3208   -1.8844    0.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3751   -0.7820    1.5343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    1.4043    1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6159    3.1798   -1.3920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7434    2.0757   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6922    3.2199   -0.2095 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8963    2.9763    1.6675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0956    1.6915    1.7023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400    2.9909    0.5168 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856   -2.0895   -0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8329   -1.1376   -1.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2281   -3.4839    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2250   -2.1562    1.8934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460   -3.1689    0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532    0.8581    1.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3893   -0.8354    0.7531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4316    0.4351   -0.4898 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 12  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 14  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 15  1  0  0  0  0
 15 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>
10987385

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
12 0.14
14 -0.28
15 0.14
25 0.15
4 0.12
9 -0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 10 11 hydrophobe
6 1 4 7 9 12 14 rings
7 1 2 3 4 5 6 8 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>
00A7A77900000001

> <PUBCHEM_MMFF94_ENERGY>
38.0005

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.261

> <PUBCHEM_SHAPE_FINGERPRINT>
11086676 242 18267316326193846113
11132069 177 18272643537661468442
11680986 33 18050569848350503346
12423570 1 11406471718542609244
12491281 212 17273436056056003136
13024252 1 13414441278236556578
13132413 78 18342458105992505612
13172582 1 18130506349165128695
14993402 34 18130796632950926125
15076042 46 17260458181079635154
15490181 8 17689993857237405316
15775835 57 18270971244515184053
15881359 60 17480556275570640471
16945 1 17988651791181573861
193761 8 17688319301302355678
20511035 2 17983023541646393772
20559304 39 18342464716226424227
22112679 90 18058147501726281158
22344851 341 18056754549242278266
2334 1 18052818336480496757
23388829 49 18337106757409533586
23419403 2 15733944744525748414
2748010 2 18050013482254827574
305870 269 18195518422916208409
5084963 1 18269844288114860957
528886 8 18334297595210223874
53812654 25 18201153261052318978
568465 68 17968678058672609835
63268167 104 18413110571366920012
7364860 26 18060140989279405512

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.91
2.56
1.18
2.93
0.34
0.11
-0.39
-0.44
-1.15
-0.43
0.05
-0.01
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
656.902

> <PUBCHEM_SHAPE_VOLUME>
173.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$