88288
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
   -2.4189    1.5295    0.3478 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9968    0.5769    0.0377 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0896   -0.8948   -0.4731 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1702   -1.6333    0.0797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -0.4553    0.6311 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0318    0.4678    1.2243 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4347    0.9659    0.4652 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3409    1.4865   -1.0285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8922    0.3967   -0.3755 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4830   -1.3676   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3194   -0.1012   -0.1895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0280    0.9735   -1.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408   -2.6102    1.2416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8041   -2.4983   -1.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8962    2.3772    0.1309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1304   -0.3156   -0.9276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2335    1.1022    1.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -0.8930   -1.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926   -0.8508    1.4287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3299    1.4458    1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5047    0.0072    2.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5294    0.8481    1.5536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9966    1.5903   -1.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2042    2.4935   -0.6145 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8507   -2.1748   -0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5257   -1.7092    0.9822 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2878   -0.1972    0.3112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5002    0.1278   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5514    1.8029   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8589    0.2190   -2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7809   -3.0780    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8052   -3.4184    0.9147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6122   -2.1233    2.0996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638   -2.9121   -0.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9681   -1.9491   -1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -3.3414   -1.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9182    2.5582   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2409    3.1211    0.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9101    2.5448    0.5102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8988   -0.8811   -1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5461   -1.0430   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9247    0.3908   -1.1980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0326    0.4038    1.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7436    1.9998    1.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6502    0.7439    2.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 18  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  1  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 11  1  0  0  0  0
  7 15  1  0  0  0  0
  7 22  1  1  0  0  0
  8 12  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9  1  1  1  0  0  0
  9 12  1  0  0  0  0
  9 16  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
 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
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88288

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.56
17 0.28
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
5 2 3 7 10 11 rings
8 2 3 4 5 6 8 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

>  <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>
000158E000000001

>  <PUBCHEM_MMFF94_ENERGY>
93.0485

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.349

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18337111146534008595
10863032 1 18272932764505476671
10948715 1 18272939305914949625
12423570 1 15448427073849607839
12491281 212 18272094928108008736
12808571 1 18272087175649730901
13024252 1 13696963281863401036
13027679 85 16104172784887539540
13140716 1 18407762533998427554
13172582 1 18187090554577749701
13380535 21 18263937694802972908
13380535 76 18338226197838524370
144361 1 18265881622275171495
14614273 12 18046331200786524108
14787075 74 17980753059157688871
14817 1 11062961625851747527
15309172 13 18333733507000973713
15490181 7 18189315923283936838
15775835 57 18337676317101410718
15881359 60 17971479756303005467
16945 1 18189048703166570474
17844478 74 17750527190826664797
18186145 218 18272370832596681932
19422 9 17918272034913608293
20510252 161 17980197813826834216
20511035 2 18191330301558333282
20525323 117 17975688704088829460
21501502 16 18267578186339531374
21524375 3 18411980264828906514
22344851 262 18116993497299322708
22344851 341 18337659888899392194
2334 1 18191585457175933646
23419403 2 15476187719389759763
23493267 7 16298950818744778388
23559900 14 18129372877927652472
238 59 17903318595124172949
25 1 18270126712263545704
2748010 2 18260557761230076070
353137 74 18266158703753598135
5084963 1 18339347617646097423
528886 8 18340482253484778097
69090 78 18338226163030445126
81228 2 17901103332544559074
8272917 22 17840878369745165921

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
4.48
2.53
1.29
0.28
1.03
-0.04
-1.96
-0.31
0.44
-0.13
-0.72
-0.03
-0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
727.997

>  <PUBCHEM_SHAPE_VOLUME>
198.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
