12306052
  -OEChem-12171809303D

 39 40  0     1  0  0  0  0  0999 V2000
    0.2582    0.3262    0.7219 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5065   -0.3917    0.1509 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8525   -0.7311    1.0209 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1681    0.0051    1.3349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1716   -1.1214   -1.1576 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178    0.5251   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9885   -1.7978   -0.0652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2378    1.4649   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6398    0.8783    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0806   -1.9365   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5321    1.7061   -0.4217 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.2728    1.2618 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9314   -0.2792   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514   -2.7477    0.0280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9572    2.8270   -1.3239 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    0.7719    1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7882   -1.1600    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5564   -1.2694    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0103    0.6430    2.2159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623   -0.6954    1.6171 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9778   -1.8173   -1.4152 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0686   -0.4197   -1.9935 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5235    1.2702   -0.8135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5073    2.1355   -0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376    1.5354    0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0774    0.2552   -0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2205   -2.7019   -1.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0983    0.5891    2.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767    1.8063    1.1824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2676    2.0315    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -1.1298    0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304    0.3477   -0.4930 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8146   -0.6530   -1.5116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0932   -2.2347   -0.1875 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2074   -3.1807    1.0321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0624   -3.5791   -0.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836    3.5389   -0.7768 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5324    2.4347   -2.1688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1029    3.3782   -1.7305 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  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  2  0  0  0  0
  8 24  1  0  0  0  0
  9 11  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
 11 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  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>
12306052

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 0.14
10 -0.29
11 -0.28
14 0.14
15 0.14
24 0.15
27 0.15
3 0.14
5 0.14
7 -0.28
8 -0.29
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 6 12 13 hydrophobe
6 1 2 3 5 7 10 rings
6 1 3 4 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>
00BBC68400000001

> <PUBCHEM_MMFF94_ENERGY>
21.3175

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.333

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 17905046202600367129
11132069 177 18341332296232230888
12077114 3 18262234405093659846
12138202 97 18336264531349657150
12186901 62 18188790352784249228
12423570 1 9290437225564458125
12730499 353 17904484005042319341
12932764 1 18409452496772114370
13024252 1 16733263533859994579
13464514 151 17256526323182849828
13839132 238 17898294896258025789
14614273 12 18343581871253051463
14761567 1 16751590971308940783
14817 1 11071064966513937775
15219456 202 18194412082253190100
15490181 7 18264768770537054971
15852999 172 18127673964315065226
16945 1 18333726931379604896
17357779 13 17914034650476553615
18186145 218 17988353763675646344
19868273 325 18263646345248029760
20511035 2 17607531223935897307
20871998 184 18336275599596533745
21296965 12 18263082128289799213
21524375 3 17826501180810878501
220403 375 18265320720973560695
22112679 90 18047775950385686373
23388829 49 17332523982541641784
23402539 116 18410287043272515359
23419403 2 16893755698449696074
23559900 14 18201723895936700414
25 1 17983298123158759940
2748010 2 18119823404005997293
4175511 318 18410301302479282284
4175511 376 17327447035150663517
6333449 129 18342458161853071050
68419 9 17752729568425074458
7364860 26 17328007781759747701
81228 2 18265329693170726923

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
4.61
2.77
1.26
4.15
0.14
-0.04
-0.99
-0.31
-2.34
0.98
-0.08
-0.2
1.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
629.1

> <PUBCHEM_SHAPE_VOLUME>
177.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$