111402
 OpenBabel05082101313D

 40 42  0  0  1  0  0  0  0  0999 V2000
   -2.4857   -2.4043   -0.6229 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7728   -0.5743    0.1450 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9226    0.7964   -0.6514 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1817    1.7799   -0.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0903    0.7326    0.6635 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0190   -0.1035    1.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2312   -1.0196    0.4327 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3873    1.1895   -0.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777   -1.6285   -0.5347 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0918   -0.1583   -0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2472   -0.2885    0.5791 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7163   -1.5243   -0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3238    2.8617    0.9023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8936    2.5458   -1.2169 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625   -2.4966    0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183    0.2919   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7230    0.5963   -1.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5232    1.3694    1.4549 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6400    0.4942    2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3455   -0.9348    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4890   -0.7435    1.4646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5951    1.6983    0.4453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7249    1.8350   -1.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0789   -2.6339   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0487   -1.6028   -1.6220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1088   -0.5755   -1.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1249   -0.0774   -0.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4973   -0.6633    1.5813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9807    3.5706    0.3843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5129    3.4408    1.3111 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8880    2.4730    1.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3142    1.8457   -1.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    3.1537   -0.8289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1945    3.2021   -1.7460 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -3.1050    0.9735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3694   -2.8497   -0.7446 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6223   -2.6747    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3493    0.5860   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3244   -0.4493   -0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8588    1.1697    0.5186 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  1  0  0  0
  2  7  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  6  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  1  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  1  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 12  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  1  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  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
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111402

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
11 0.06
12 0.45
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
3 4 13 14 hydrophobe
5 2 3 7 8 10 rings
8 2 3 4 5 6 9 11 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
0001B32A00000005

>  <PUBCHEM_MMFF94_ENERGY>
105.1953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.333

>  <PUBCHEM_SHAPE_FINGERPRINT>
10863032 1 18341334491018450285
10967382 1 18410857646266554451
11132069 177 18341894117004807632
12138202 97 17467634788950688022
12423570 1 15664794757094263625
13132413 78 18340494485625789053
13140716 1 18410858737188806730
13172582 1 18270414823006790475
13380535 220 18195813092248496357
14128692 85 17985275311332095195
144361 1 18043250145608999737
14713566 1 17758668950008209032
14817 1 9212634756196446937
14993402 34 18341898489233990167
15001771 113 18341336668566966786
15076042 46 18124598578821062042
15490181 8 17186439040906882512
15881359 60 18055614140994114119
16945 1 18410013234326949408
18619055 16 18409448063901731839
193761 8 17187570438725155467
19868273 325 18412266159400947694
20510252 161 18055910983669576608
21501502 16 18047201756392649708
22344851 341 17911799381532827129
2334 1 18339083807859773850
23388829 49 18408891758537043524
23402539 116 18128523865386495997
23419403 2 17034094317951383056
23463225 33 18411141303187203059
23552423 10 18051694648634993707
23559900 14 18201726172031925508
257057 1 18339065060364456546
2748010 2 15962604074600462356
2897 32 17979640352846924191
34934 24 18410853274137533760
353137 74 18188207589640451417
427121 178 15764474858234970465
528886 8 18410012169095860803
53812654 25 18412821365512464690
63268167 104 18337398243775741281
7364860 26 17912083059991173753
7832392 63 18340488971246249561
81228 2 18263086513493658768

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
4.13
2.97
1.04
0.05
0.58
0.09
-1.75
-0.34
-0.27
-0.32
-0.09
0.3
-0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
679.542

>  <PUBCHEM_SHAPE_VOLUME>
187.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
