521710
  -OEChem-12061804023D

 39 41  0     1  0  0  0  0  0999 V2000
    0.0179    0.3332    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8957   -0.1130   -0.7523 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9281   -0.9287    0.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2421   -1.3021   -0.7595 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1633   -1.2850   -1.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -0.3770   -0.1468 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9648    0.7029    1.5717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3550    0.7065    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    1.4768   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675   -0.2517   -1.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2491   -2.1330    1.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1698   -0.6181    1.5824 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419    1.1702   -1.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4019   -0.2857   -1.1641 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5689    2.9046    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0030    0.6940   -1.4929 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6947   -2.2952   -0.8583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1021   -1.1527   -2.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -2.2319   -1.2475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.3608    0.3282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569    1.6625    2.0521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542   -0.0340    2.3788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1410    0.5016    1.6627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5581    1.6880    0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1286   -0.3506   -2.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2043   -0.4523   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189   -3.0022    1.4065 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0322   -1.9211    2.4708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6798   -2.4581    0.9523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -1.4996    1.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7941    0.1960    1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8676   -0.3395    2.5987 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418    1.9532   -1.4922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2873   -1.0522   -1.9374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3715   -0.4358   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4220    0.6919   -1.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4823    3.1358   -0.0050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1701    3.6043   -0.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7876    3.1001    1.2465 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  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  5  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 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  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  2  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  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
 12 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>
521710

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
10 0.14
13 -0.29
15 0.14
33 0.15
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 3 11 12 hydrophobe
5 1 2 6 7 8 rings
8 1 2 3 4 5 9 10 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
0007F5EE00000001

> <PUBCHEM_MMFF94_ENERGY>
63.979

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.277

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 15285365011272743866
10948715 1 17976246160389033509
12138202 97 17825971478320420278
12326174 3 18333455321990245886
12423570 1 16683741809391638636
12491281 212 17771942443373053936
13024252 1 16314412572383054924
14128692 85 17060073522472667541
141345 1 15019301558167272280
144361 1 17845393109805240278
14817 1 13118815831626171458
15557651 10 17605582004531252900
16945 1 18271816777504479063
19010151 120 18265591243799458658
20473742 2 17533186830448406376
21524375 3 17762608895228699061
22112679 90 18199192784548870025
22344851 262 17485684530698569269
22344851 341 17834667575708249314
23419403 2 16032678149640867899
23559900 14 15623712081613649238
241688 4 18056493758959888280
2748010 2 16917058924362078407
4369600 1 18337966618330762600
5084963 1 18059584541953845727
528886 8 18058192560217179228
63268167 104 18338809995088700388
81228 2 16670475630329796666

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.31
2.12
1.7
2.37
0.99
-0.18
-0.12
0.77
-0.78
-0.33
-0.24
-0.45
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
658.861

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$