175612
 OpenBabel05082101313D

 34 35  0  0  1  0  0  0  0  0999 V2000
   -1.3124    1.7308   -1.6430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4324   -1.6440   -0.0725 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7289   -0.7704    0.4463 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3330    0.6008    0.4878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6628   -0.9096    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1719    0.6299    0.3529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0869   -0.9121   -0.2461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3412   -3.0759    0.4726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5199   -1.7171   -1.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0178    0.2083    0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9498    1.6972    0.1134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8285    1.3102    1.7482 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4360    1.5945   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9610    1.2573   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8733   -0.9785    1.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8183   -1.2341    1.5623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811   -1.1519   -0.0239 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -0.8528   -1.3364 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5281   -1.8873   -0.0119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -3.0862    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2186   -3.6634    0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5497   -3.5881    0.0931 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2974   -2.3175   -2.0232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4578   -2.1897   -1.9219 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723   -0.7331   -2.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9995    0.1073   -0.2533 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1806    0.1135    1.3045 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    2.6880    0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9113    1.1875    1.8672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3444    0.9158    2.6490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6284    2.3875    1.7068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6560    1.8539   -1.1256 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9388    2.3400    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0647    1.2821   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  6  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 11  2  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  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
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
175612

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
4
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 -0.29
13 0.14
14 0.45
28 0.15
3 0.14
34 0.06
4 0.2
6 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
0002ADFC00000004

>  <PUBCHEM_MMFF94_ENERGY>
33.6993

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.364

>  <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18192984924729192124
11206711 2 18122904502133539084
12423570 1 17755578596563728673
13024252 1 15647324294728578336
144361 1 18268131214459563093
14614273 12 18193548098274347636
14817 1 12340946771148250661
15076042 46 18129117773242595440
15557651 10 17828241767746632007
15775835 57 18334582338715354924
15852999 172 18054474068085500120
16945 1 18125460836170635570
20525323 117 18127688447166281600
2334 1 18411421696037786138
23419403 2 16039344239389487280
23559900 14 18271540724026606164
241688 4 16104153375930082272
25 1 17901939743018451813
2748010 2 18338241453367304370
430814 3 17416138178432534273
5084963 1 18412542098090817961
528886 8 18198627639993949680
81228 2 18193841672052670546

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
3.12
2.72
1.28
2.38
1.28
0.26
-0.93
-0.24
-0.88
0.07
-0.75
-0.29
-0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
589.223

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
