111394
 OpenBabel05082101313D

 45 47  0  0  1  0  0  0  0  0999 V2000
    4.3228   -0.4847   -0.6809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2439   -0.4795    0.6444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2088   -0.5260   -0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8932    0.6976    0.0883 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1367    0.5873    0.5622 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5030    0.0071    1.4341 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1388    1.9960   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    1.9915    0.4597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8139    0.2969   -0.5960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7615   -1.8208    1.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1260   -1.7492   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -0.3673   -1.9816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9409    1.3368   -0.6780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3873   -1.1253   -0.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9884    1.1750    0.4266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4310   -1.2888    0.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5449   -0.2466    0.4910 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9687    0.7917   -0.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4280    0.5745    1.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3134    0.6787    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2128   -0.7388    1.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7103    2.8387    0.1930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707    2.2006   -1.2887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1387    2.7645    0.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9178    2.3431    1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    0.4169   -1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5360   -2.2586    1.8244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306   -2.6015    0.4280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0920   -1.7429    1.8477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -2.6249   -1.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5548   -2.0504    0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9754   -1.5708   -1.2950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3073    0.6273   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9046   -1.1288   -2.2187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4588   -0.5320   -2.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5982    2.3716   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4548    1.1975   -1.6406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9485   -1.2551   -1.4566 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6901   -1.9426   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8062    1.8795    0.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5528    1.4473    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9877   -1.2087    1.5850 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8622   -2.2939    0.5099 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2186   -0.3356    1.3504 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6848   -1.3847   -0.6146 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  1  0  0  0
  3  4  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  8  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  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 26  1  6  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  1  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111394

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
4
1
6
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
17 0.28
45 0.4

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
3 3 11 12 hydrophobe
6 9 13 14 15 16 17 rings
7 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001B32200000004

>  <PUBCHEM_MMFF94_ENERGY>
84.1869

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18341038649318398034
10863032 1 18339634560437929261
10922523 26 18337394820544439956
10948715 1 18048874096525494805
11132069 177 18201431472196730864
11578080 2 17130119092379989577
12491281 212 18059861605893642161
12916754 54 18060420243958380334
12932764 1 18343867705911529560
13024252 1 17967255286837409657
13296908 3 18060138756107200294
13581323 91 16950568804428998898
14144814 61 18186520986433068928
15309172 13 17846786186895802070
15775835 57 17989488532615757816
16945 1 18409737243944191969
18186145 218 18260540126072954534
19868273 325 18272085015350097137
200 152 18337380634489117935
20525323 117 18343584040264179561
21501502 16 18410857684942632016
21524375 3 17903639584132828393
23402539 116 18335974337694863023
23557571 272 17989208135596632721
23559900 14 18271517595047455162
2748010 2 17546456574338574157
296302 2 17821729438106615396
369184 2 18411139130081171633
69090 78 18200307715563153141
74978 22 17968100858333951020
9709674 26 18410296925813025722

>  <PUBCHEM_SHAPE_MULTIPOLES>
343.98
5.78
1.94
1.29
4.37
0.29
-0.21
-0.68
-0.32
-0.61
0.16
-0.59
-0.25
-0.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
726.015

>  <PUBCHEM_SHAPE_VOLUME>
193.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
