92292
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
    2.3013   -1.9504   -0.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3001    1.1185    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7809   -0.3028    0.4487 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6330   -1.3074    0.0920 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2019    0.9275    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5448   -0.3688    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1723    2.0639   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7773    1.5454   -1.3959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7656    2.1670    1.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1770   -0.7030   -0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8147   -2.0285   -1.2521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5047   -2.3546    1.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -0.7676   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5715    1.6339    0.3593 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9929    0.3268   -0.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8506   -0.2797    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2003    2.4385   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8566    2.8934    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4906    0.8280   -2.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8666    1.6579   -1.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3473    2.5134   -1.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4640    3.1789    0.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8574    2.1669    1.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3457    1.9741    2.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    0.0210    0.3153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2456   -0.7618   -1.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4569   -1.6806    0.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0505   -2.6608   -1.4834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.6840   -1.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -1.3298   -2.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2641   -3.1010    0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2404   -1.8913    2.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4479   -2.8946    1.3519 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2942    2.4228    0.1223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827    1.5095    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9481    0.0016    0.1303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1225    0.4568   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  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  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 16  1  1  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 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>
92292

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
13 0.49
15 0.06
2 0.14
4 0.14
5 -0.28
6 -0.12
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0001688400000001

>  <PUBCHEM_MMFF94_ENERGY>
38.5942

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.433

>  <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18339081621699872992
11132069 177 18124588940788102800
11206711 2 18335423456372722933
12382932 28 18050570943213606296
12423570 1 15969318092073676247
12524768 44 18265899235856788194
13024252 1 16878498050611236785
13140716 1 17978231887173637872
13172582 1 18050285860596255128
13380535 76 18265047106003273146
14614273 12 18262508333581132300
14617773 55 18131637768389906961
14817 1 18051446059953623007
15775835 57 18262809457906452588
16945 1 18265348354771933825
17844478 74 18113904904844142233
193761 8 18411421691468258824
20511035 2 18337406941110856860
20525323 117 18267579281350593536
20588541 1 18191868048712090633
21501502 16 18339086999120363808
22344851 341 18263066760891377299
22721475 48 18338526355659358408
2334 1 18410013191445815680
23419403 2 15814449804479132728
23559900 14 18270131124339489598
25 1 17757541959143009965
2748010 2 18337954472100082524
353137 74 18335972160019856265
5084963 1 18187652362122500957
5255222 1 18340198721282341392
528886 8 18122340452399237114
63268167 104 18337670793836881936
81228 2 18263646340842234457
8809292 202 18189338038313332082

>  <PUBCHEM_SHAPE_MULTIPOLES>
302.82
3.84
2.75
1.05
1.18
0.2
0.12
-0.4
0.09
-0.24
-0.23
-0.48
0.04
0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.039

>  <PUBCHEM_SHAPE_VOLUME>
176.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
