5372174
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -3.5932    0.4738   -1.1242 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5252    1.1922   -0.0365 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7279    0.0940   -0.8279 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0120    0.7688    0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2094   -0.5873    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0952   -1.3351   -0.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4432    2.5470   -0.7730 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    1.4001    1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2102   -1.6127    0.2682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7571    0.3396   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2114   -2.4553   -0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6499   -0.1664    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3325   -1.1105    1.2144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1088    0.2046   -0.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9763    0.2473    1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0149    0.1669   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6087    1.5231    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188    0.7168   -0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543   -0.4819    1.7949 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -0.9501    0.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0527    3.3062   -0.2692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4163    2.9258   -0.8123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    2.4606   -1.8025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9863    0.4848    1.9931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0320    1.8096    1.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6082    2.1240    1.9354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4355   -2.6449    0.5252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1164    1.0368   -1.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7125   -2.1402   -1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0343   -3.1520   -0.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7584   -3.0265   -1.6762 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -0.7481    2.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.0972    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2868   -1.2221    1.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9166    0.7548    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4814    0.8177    2.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2003   -0.7682    1.5464 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  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  6  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 21  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
  8 26  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 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5372174

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.57
10 -0.29
11 0.14
12 -0.12
13 0.14
14 0.49
15 0.06
27 0.15
28 0.15
3 0.28
5 0.14
6 -0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
5

>  <PUBCHEM_CONFORMER_ID>
0051F90E00000010

>  <PUBCHEM_MMFF94_ENERGY>
43.6588

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18340482288023974974
104564 63 18127137376976778632
10980938 120 18343580715996363702
11471102 22 18409450254340321138
12251169 10 18261395584768827611
12423570 1 18190162646390889108
124424 183 17822282449220929007
13134695 92 18261940852399965740
13581323 91 17603590754866702859
14251717 144 18343011169147392223
14648413 74 18041844042083277732
14993402 34 18272930527265443438
15219456 202 18186238437492975005
15490181 7 17834122218225754532
15775835 57 17917711348191745465
16945 1 18334297556618906166
18186145 218 18342463625373244463
19049666 15 17897161321661070581
19422 9 13768214869596026179
20201158 50 18335700498927573875
20511035 2 18190183566812688638
20645477 70 18337664222964291303
20671657 1 18267025140264683876
21130352 189 18334007272564122692
21501502 16 18263928915515403427
21639500 275 18342446071820982133
23184049 59 18342172241791177602
23419403 2 14933441979566114251
23526113 38 17826216411752254423
2748010 2 18194127532116825462
276578 36 18271531986892221456
69090 78 18335136523126003683
77492 1 17346589760170834143
81228 2 17545329574883206388

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
5.44
2.16
1.24
4.59
0.12
0.18
-0.73
1.06
-1.44
-0.43
0.39
-0.09
-0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
607.259

>  <PUBCHEM_SHAPE_VOLUME>
177.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
