577126
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -4.1670    0.4398    0.9266 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0491    1.1472   -0.1686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5413   -0.3135   -0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    1.2275   -0.3782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9238   -0.5077   -0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4028    2.0338   -1.2548 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6969    1.7364    1.2161 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3782   -1.3449    0.0522 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3428    0.0919    0.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7573   -1.0939    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8003    0.1794    0.5031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0161   -2.8047    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2777   -0.0076    0.2043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6086   -0.7837   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9852    2.1748    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8331    1.2236   -1.4503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.1353   -1.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1737   -1.5704   -0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5719    1.6152   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6746    2.1702   -1.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8454    3.0375   -1.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6308    0.9701    1.9969 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4678    2.4427    1.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2233    2.3253    1.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3836    0.2382    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256   -1.9028    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6919    1.2602    0.4979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6082   -0.2121    1.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837   -3.4234   -0.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2632   -3.0292   -0.7521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6450   -3.1336    0.9843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2584   -1.8154   -0.9747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6991   -0.8240   -1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2273   -0.2803   -1.9347 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  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  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
M  END
>  <PUBCHEM_COMPOUND_CID>
577126

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
23
18
5
17
11
16
9
14
22
13
21
20
15
4
6
10
19
7
2
12
3
8

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 -0.15
11 0.06
12 0.14
13 0.45
14 0.06
2 0.14
25 0.15
26 0.15
3 -0.28
4 0.14
5 0.14
8 -0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

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

>  <PUBCHEM_CONFORMER_ID>
0008CE6600000012

>  <PUBCHEM_MMFF94_ENERGY>
41.8144

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18261109690286574116
10980938 120 18411697677513857310
11086676 242 18340491045304055609
11132069 177 18340756092321119706
11471102 20 18408317783043779933
11806522 49 18199738292851417279
12346645 6 18408325488341689974
14144814 61 18342457049762600339
14251717 144 18410566301618859375
14344429 50 17917715754918089392
14993402 34 18409731802589854364
15375462 189 18343865498382748651
15501101 241 18409444773935755660
15775835 57 18201726192799938545
161256 15 18266181621814997734
16945 1 18408039602597103116
18186145 218 18410858788733104223
20201158 50 18260267421467227443
20511035 2 18051414264574662534
20559304 39 18272939301788566633
20645477 70 18334284341358315287
20871998 22 18123191203969676974
21501502 16 18190177880265601612
2255824 54 18337393850029459253
23388829 49 18342175527230019585
23559900 14 9222645870831494082
23598291 2 18273214167037670207
2748010 2 18191594261885374646
528886 8 18334853969832504584
53655031 270 18272092660581547912
581208 293 18410287025670367038
77492 1 18131910481459201887

>  <PUBCHEM_SHAPE_MULTIPOLES>
282.24
5.76
2.21
1.03
5.58
0.69
-0.02
0.39
0.52
-1.34
-0.17
0.36
-0.39
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
565.368

>  <PUBCHEM_SHAPE_VOLUME>
166.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
