61516
 OpenBabel05082101303D

 31 31  0  0  1  0  0  0  0  0999 V2000
    0.8738   -0.0723   -1.0608 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9081   -0.3350   -0.1006 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3699    0.1652    1.2569 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976    0.3724   -0.5685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0690   -0.4919    1.7292 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1285   -1.8532   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0678   -0.2072    0.7785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0972    1.8924   -0.6265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8547    0.9167    0.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3050   -1.0739   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9053    1.1802    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3556   -0.8103   -1.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558    0.3168   -0.9682 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1896    1.2462    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1377    0.0100    2.0253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0294    0.1026    0.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4588    0.0206   -1.5749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1877   -1.5714    1.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1860   -0.0998    2.7227 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2332   -2.4311    0.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.2029   -1.0673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8982   -2.1259    0.6479 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2493    2.2151   -1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    2.3084   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9938    2.3261    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1843   -0.3814   -1.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6664    1.5966    1.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7380   -1.9862   -0.4189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5283    2.0577    0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5587   -1.4890   -1.9791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754    0.5205   -1.6509 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  8  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  2  0  0  0  0
 10 28  1  0  0  0  0
 11 13  2  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61516

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
19
11
7
18
13
9
12
2
5
15
17
6
16
3
14
8
4
10

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 -0.15
11 -0.15
12 -0.15
13 -0.15
2 0.28
26 0.4
27 0.15
28 0.15
29 0.15
30 0.15
31 0.15
5 0.14
7 -0.14
9 -0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 8 hydrophobe
6 7 9 10 11 12 13 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0000F04C0000000B

>  <PUBCHEM_MMFF94_ENERGY>
39.8689

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16343713148482324856
11127187 94 16486977301799857453
11206711 2 17060340716825718849
12382932 28 14129053707832598813
12491281 212 18335993020707843404
12696612 119 11963395128420372642
12897270 3 17704067425678744625
12932764 1 17704069603385536307
13299463 15 17060341829079732801
13571099 52 17240759618434533676
13764800 53 15502381084508720597
14115302 16 17774718649808201622
15310529 11 18341621412151024259
15775835 57 18343025449813281453
16945 1 16773795853423725515
17357990 137 18117548527322552961
18186145 218 17676770889888584974
18522853 303 18335696109576570509
19766037 51 15697725920715167117
20645464 45 16950286216997677666
20645476 183 18272650138678302951
20653085 51 18261957332447981965
20671657 53 15841554076358597136
20711983 138 14117528618471105287
20711985 344 15553622698349529202
21028194 46 15719388400084548675
230 275 16370723712475220102
232386 152 17059761218432118254
23419403 2 16089258923701556851
23552423 10 17845637253232247371
23559900 14 16773228463033711482
2748010 2 16484416655014144007
305870 269 16008738117844171392
3082319 5 18272650138498597236
3248919 1 18408878529652812594
449060 23 13686308984204725228
8030462 33 18060698385797863131
81228 2 14548191865309970483

>  <PUBCHEM_SHAPE_MULTIPOLES>
261.66
5.38
1.53
1.4
0.49
0.08
0.35
1.77
-1.84
0.82
-0.2
-0.24
-0.05
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
528.561

>  <PUBCHEM_SHAPE_VOLUME>
153.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
