289151
 OpenBabel05082101313D

 39 41  0  0  1  0  0  0  0  0999 V2000
   -0.2824    1.1604    0.0141 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2493    0.2099    1.0159 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6387   -1.0171    0.0179 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1629    1.1675   -0.6751 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7415    0.6235   -0.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4542    0.9956    1.6458 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518   -0.2659   -0.6010 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609    1.8384    0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1475   -2.1731    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1921   -0.9108    0.0363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4216   -1.9517    0.9834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1304   -1.4888   -1.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6830    1.4776    0.6289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582    1.0160   -1.7310 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9832   -0.6816   -0.9211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4202    2.1779    0.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4291   -0.0066    1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2148    1.6567   -1.6483 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2148    0.3176    2.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1162    1.6534    2.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833    2.8925    0.5773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0494    1.7925    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6093   -2.2031    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3557   -3.1482    0.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4104   -1.4078   -0.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2001   -0.8651    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9014   -2.9305    0.8483 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6435   -1.6840    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0351   -0.6877   -2.1457 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8955   -2.1407   -1.8795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7324   -2.1553   -1.4434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7409    1.2572    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542    2.5529    0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4804    1.2775    1.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9708    2.0801   -1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2281    0.8379   -1.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6275    0.4558   -2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2785   -1.7143   -0.7718 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    0.0028   -1.3396 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 16  1  1  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  6  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  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 15  2  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  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
 12 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>
289151

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
6
5
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
15 -0.3
3 0.14
38 0.15
39 0.15
4 0.14
7 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
3 5 13 14 hydrophobe
7 1 2 3 4 6 7 8 rings
7 1 2 3 5 9 10 11 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>
0004697F00000006

>  <PUBCHEM_MMFF94_ENERGY>
193.4799

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.394

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18337690688019759212
11680611 10 17532358941026319888
12138202 97 18265037214777980028
12326174 3 18053926382092264877
12423570 1 8675022708934621224
12524768 44 17615694367664649403
13024252 1 14347234275904870214
13299463 15 18335712615045951911
13380536 237 17486471966029546862
13898156 1 16951397904947441154
141345 1 12199200412091735722
144361 1 18265065806085080067
15001771 113 16823625462543619107
15219456 202 18270687596490691520
15557651 10 17531825566239031365
15775835 57 17968950682006215215
15852999 172 18119777357756497509
15881359 60 17764850782352407887
16945 1 18265610983590392040
20511035 2 18342464776181834798
21501502 16 18339938119841076770
21922407 69 15864344809023854025
22112679 90 17338142014718617097
22344851 341 18411698802990474578
22802520 49 18266755734045549246
2334 1 18338519766994968505
23419403 2 18130516335185677210
23559900 14 18339368462288566606
25 1 18196662799830289765
2748010 2 18339081600219820268
3286 77 17845387698421195827
353137 74 17833562197387119164
5084963 1 18408887368774427543
5255222 1 18260833639996021971
528886 8 18262247603174920924
5337951 7 18200606816621351544
53812653 166 18338239262701771097
81228 2 17899421067090667099

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
3.39
2.21
1.47
0.25
0.55
-0.13
-0.83
-0.53
0.24
0.4
0.03
-0.03
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
661.119

>  <PUBCHEM_SHAPE_VOLUME>
170.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
