107217
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
    1.1549   -0.8618    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442    0.8990    0.2819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565    1.0983   -0.3716 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1856    0.2228   -0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2867   -1.0552   -0.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1165   -0.4295   -0.4368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5198    1.1852   -1.0637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5114    1.5219    1.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9396    0.9868    1.2472 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9439    1.9399   -0.9853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7561   -2.0676   -1.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2805   -1.7916    1.1956 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3851   -0.2947    0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3917   -1.3534   -0.1244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445    0.0322   -0.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4095   -0.6958   -1.4630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5128    0.8095   -2.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9559    2.1905   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5090    2.6123    1.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1720    1.1060    1.8195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0806    0.4098    2.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350    1.8338    1.3130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6007    1.3965   -1.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4691    2.6889   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4811    2.5699   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8116   -1.6058   -2.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0652   -2.9149   -1.2862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7518   -2.4554   -0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7778   -1.2451    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3026   -2.0157    1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7522   -2.7495    1.1094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0997   -1.8630   -1.0460 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4692   -2.0648    0.7015 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3698   -0.8885   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  6  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 16  1  6  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 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 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
107217

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
9
6
1
7
4
8
5

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
13 0.66
14 0.06
2 -0.57
6 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

>  <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>
0001A2D100000009

>  <PUBCHEM_MMFF94_ENERGY>
85.2275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8780768953075101885
12524768 44 18339362955153841462
13024252 1 16154000036259875985
14128692 85 18267296728025757956
14713566 1 18199453412033991591
14817 1 13162431692710555123
14993402 34 18335981956919490413
15001771 113 18264778833544877770
15076042 46 18201451228761533712
15775835 57 18046065965038902946
16945 1 18128242415931688625
20871998 184 18343027674569644999
22112679 90 17341554181799959439
23388829 49 17981883352346414654
23419403 2 16756270883417096673
23552423 10 18190743231084324156
23559900 14 18265608777027501258
241688 4 18335128821579423681
2748010 2 18408880767673496166
369184 2 18335416837854538624
430814 3 17125644899913347785
5084963 1 18338513041097145584
528886 8 18044079169013196597

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
3.69
2.21
1.22
3.46
0.28
-0.06
1.03
-0.16
-0.41
0.25
-0.6
-0.04
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
582.222

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
