16218441
  -OEChem-04152408163D

 39 41  0     1  0  0  0  0  0999 V2000
    0.3354   -0.5433   -0.1243 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1710    0.9639    0.2217 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2547    1.0003   -0.4316 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0527   -0.1703    0.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9050   -1.1852    0.5744 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0586   -0.5763   -1.6683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9507    0.5636   -1.8796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.7830   -0.4391 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049   -1.0804    0.1882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1995    1.3315    1.7242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7652    0.2291    1.5894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725   -0.7470   -0.6103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7022    1.2364   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7650   -0.2491    0.2142 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8516   -2.5562    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7580    1.9688   -0.3743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1251   -2.1749    0.1565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7409   -1.3304    1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3534   -1.5416   -1.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9587   -0.4020   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5066    1.3832   -2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205    0.2549   -2.4629 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2363    2.8409   -0.1566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2686    1.7844   -1.5308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0773    0.5142    2.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953    1.6284    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4528    2.1906    1.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.9612    1.3833 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2354   -0.6438    2.0581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1214    0.6742    2.3437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8227    0.0472   -0.9933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884   -1.3248   -1.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8009   -1.4462   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0558    1.7525    0.8564 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4173    1.4886   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7528   -0.6497    0.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3106   -2.8659    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987   -2.8509    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4543   -3.1112   -0.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 13  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 15  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 13 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>
16218441

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 0.14
13 0.14
14 -0.29
15 0.14
36 0.15
9 -0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00F7794900000001

> <PUBCHEM_MMFF94_ENERGY>
77.2445

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.294

> <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18336821983760997501
12423570 1 17200228132189397317
12524768 44 17894914057027044251
12808571 1 18059867206673440052
13024252 1 13626946183917406886
13172582 1 17203601584155750740
13538477 17 17488730324100096495
13898156 1 17346300639909613540
144361 1 17824803766738015823
14787075 74 16691032636925787867
14817 1 9404224103290674508
14993402 34 17131552837840246909
15076042 46 17629484081865225642
15219456 202 18113890555110577629
15309172 13 18190183575587233016
15557651 10 18058167408820472692
15775835 57 17988364887345413889
16945 1 18334584567613198060
17844478 74 17822016401650765993
18175812 5 17386001840193782788
21501502 16 18336260146246290941
22112679 90 17346302808920936356
23236772 104 16842453929207093568
23419403 2 15959405062878723960
23559900 14 15068336831352368704
2748010 2 18117832201417353974
296302 2 17603305981191656637
369184 2 18338510829146835574
44249140 249 18113892741290979876
5084963 1 18269827761038546845
528862 383 18410849979966306350
528886 8 18190452955846380264
54276843 12 18130798849544492708
568465 68 18338517572509176634
68250623 7 18341328877675626893
77492 1 17917992797382672125

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.84
1.89
1.5
0.72
0.56
-0.15
0.47
0.52
-1.23
0.24
0.71
-0.29
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
662.431

> <PUBCHEM_SHAPE_VOLUME>
172.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$