166500
 OpenBabel05082101313D

 37 37  0  0  1  0  0  0  0  0999 V2000
   -1.7332   -0.2767    0.2132 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166    1.4877   -1.2668 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    1.4440    0.2323 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2388    0.5106   -0.7844 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4450    1.0207    0.2879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6126   -0.4366    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032   -0.9682   -0.6928 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6668   -1.3953    0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8879    2.9060   -0.2533 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3559    1.3836    1.6528 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2563    0.6538   -0.6618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2444   -1.8974   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0416   -2.8418    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1482   -0.2527    0.4255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5168   -1.3377    1.4148 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5013    0.8155   -1.8082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0100    1.6645    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9016    1.1541   -0.7028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -0.5249    1.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6482   -0.7320    0.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4523    3.5698    0.4117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3082    3.0130   -1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    3.2714   -0.2810 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2685    0.3588    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9762    1.9417    2.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6430    1.8330    1.6839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0374   -2.3630   -0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3613   -2.6951   -1.9741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.3705   -2.3778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2048   -3.0478    1.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9656   -3.0687   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2684   -3.5367   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4408    0.7257    0.8228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6628   -0.4285   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5943   -1.3477    1.6014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2132   -2.3204    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9942   -1.1857    2.3651 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  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
M  END
>  <PUBCHEM_COMPOUND_CID>
166500

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
12
8
13
20
5
22
6
9
10
21
17
16
18
15
4
19
2
7
11
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.66
12 0.14
13 0.14
14 0.28
2 -0.57
4 0.2
6 0.14
7 -0.28
8 -0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.8

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

>  <PUBCHEM_CONFORMER_ID>
00028A640000000C

>  <PUBCHEM_MMFF94_ENERGY>
31.1104

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11471102 22 18341609291610844643
12251169 10 18341056314983051763
12400797 245 18263370342355436583
12423570 1 8031189158380207488
12491281 212 15338549569845420080
14648413 74 18261659429016266165
14817 1 16534600199514165649
15775835 57 17985269822337510785
16945 1 18337665412163531030
17990270 104 18336260158909425777
20511035 2 18267007371831733476
21061003 4 18128822945286706563
23419403 2 16611883824291498128
23493267 7 17971744476685991392
23526113 38 18045195186215745247
2748010 2 18197486347045494540
276578 36 17984435288738297009
31174 14 18409173233587691739
430814 3 17982174731391498953
5084963 1 17840847887713361372
5255222 1 18198328744545431740
528862 383 18342458174695820291
568465 68 18341037592930257242
576247 118 17554641420384514959
5845 1 12910924588151326932
81228 2 17334499306799553184
8809292 202 17832420895495554951

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.12
2.85
1.35
3.57
0.18
0.07
1.32
1.73
-1.56
-0.22
0.55
0.05
0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
593.961

>  <PUBCHEM_SHAPE_VOLUME>
176.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
