64832
 OpenBabel05082101303D

 32 32  0  0  0  0  0  0  0  0999 V2000
    2.7787   -1.8650    0.7164 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930   -0.2407    0.1015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    0.1362   -0.0677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1504   -1.3898   -0.8659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6800    0.9831   -0.2141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1589   -0.7137    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5660   -0.5531   -0.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8033    1.1442    0.7122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3309    0.8079   -0.3691 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7777   -0.2115   -1.1438 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5404    1.4857    0.5590 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7676    1.1728   -0.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6796    0.3669    0.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5885   -1.1230    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2107   -1.6545   -0.7567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0267   -1.1094   -1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -2.3093   -0.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4642    1.3790   -1.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7430    0.7159   -0.1886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5353    1.7997    0.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2118   -1.0107    1.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5471   -1.5750    1.8199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9913    0.0714    2.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9192   -1.3531   -1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4009    1.6785    1.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3810   -0.7449   -1.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9606    2.2797    1.1708 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9081    2.2441   -0.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0707    1.0127   -1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7244    0.6646    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4272    0.5597    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668   -1.5178   -0.6054 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  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
64832

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.57
10 -0.15
11 -0.15
12 0.14
13 0.06
14 0.45
2 0.14
24 0.15
25 0.15
26 0.15
27 0.15
3 -0.14
32 0.06
7 -0.15
8 -0.15
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000FD4000000007

>  <PUBCHEM_MMFF94_ENERGY>
44.9208

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201711860578533063
10130415 120 18272653445602556465
10799339 124 18409446959968594744
11132069 177 17775567533003836908
11206711 2 12685082731074492359
11769659 78 18335414668938304110
12382932 28 17561372772450898727
124424 183 18410570669864213509
12932764 1 18342183318448517565
13296908 3 16877946074220161473
13571099 22 18409443670023626492
13675066 3 18408041809952012313
13705890 14 17240768423281111744
13760787 19 18409173233186674340
14144814 61 17917997204029693405
14178342 30 16988296330102565135
14289901 80 18262801894490201793
14350558 41 17822303408719433826
15375462 189 18342181110650587858
16945 1 18263928919646756029
18186145 218 15936408961371555988
19026448 4 17603866744975290013
19026448 5 18041000677973021445
20281407 28 18412544327252911904
20645477 70 18410006624377763830
21501925 9 17917142909428206655
22445834 79 18340204090439692018
22485316 2 18412258454187414112
23463225 33 18342739611213069212
23559900 14 18334009467804107400
26918003 58 18187642492498593066
2748010 2 17485672371846984981
3248919 1 17603864558857918421
4072396 5 17917425363921243717
449060 23 16008749130003141815
57812782 119 17894909654595849572
581208 293 18260261980186515026
90316 7 18059857237943946953

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
6.89
1.58
1.13
0.79
0.17
-0.12
1.45
-0.97
0.41
-0.14
-0.44
0.21
-0.43

>  <PUBCHEM_SHAPE_SELFOVERLAP>
575.573

>  <PUBCHEM_SHAPE_VOLUME>
165.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
