193395
  -OEChem-05241313343D

 35 35  0     1  0  0  0  0  0999 V2000
   -0.7989    0.8663    1.0438 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7732   -0.8335    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0560   -1.8514   -1.1412 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4079    0.7348   -0.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1787   -2.7759    0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2326    3.3995    0.2126 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1807    0.4513    0.7583 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2692   -0.6415   -1.7885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9179   -1.0910   -0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2066    0.4047   -0.9006 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5769   -1.4146    0.7097 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0512    1.2320   -0.3218 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4496   -0.5101    1.2138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3412    2.7290   -0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8365   -0.0083    1.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1335   -0.4135    0.3121 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0245   -0.2778   -1.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0915   -1.3842   -1.4037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    0.6484   -1.9541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4723   -1.2859    1.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369    1.0509   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3092   -0.6914    2.2865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2172    2.9868    0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4985    3.0887   -1.3634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8426   -2.7897   -1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2237    0.7080    0.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6314    1.0497    0.8017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9595   -0.1111    2.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9704   -2.9372    1.7690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4134   -1.4398    0.5730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    3.0679    1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    0.7570   -1.4906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2475   -0.9318   -1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9401    1.3631    0.5203 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -0.5429   -2.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  1  0  0  0  0
  2 15  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 11  1  0  0  0  0
  5 29  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 16  1  0  0  0  0
  7 34  1  0  0  0  0
  8 17  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 16  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
193395

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
13
14
18
30
7
15
26
8
11
6
25
27
12
10
21
23
3
28
29
22
9
16
1
4
24
19
5
17
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.56
10 0.28
11 0.28
12 0.28
13 0.56
14 0.28
15 0.28
16 0.28
17 0.28
2 -0.56
25 0.4
26 0.4
29 0.4
3 -0.68
31 0.4
34 0.4
35 0.4
4 -0.68
5 -0.68
6 -0.68
7 -0.68
8 -0.68
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
15
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 7 donor
1 8 acceptor
1 8 donor
6 1 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0002F37300000002

> <PUBCHEM_MMFF94_ENERGY>
43.5916

> <PUBCHEM_FEATURE_SELFOVERLAP>
76.203

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 16759223901172502379
11137873 295 17202779081245262446
12173636 292 18262513680698962047
13024252 1 17603587417782706403
15775835 57 16732712644512376742
16945 1 18196911328381683785
17134986 127 17472691434311086532
19765921 60 17315055698172671417
19837323 101 18263083214800383417
19868273 325 18337104669754721475
20871999 31 18336811070554832983
21524375 3 17686340871598687424
22802520 49 18271530797239170930
23402539 116 18337371795562226698
23557571 272 18341611568449887800
23559900 14 18339631296874655978
2748010 2 18120925363664821049
353137 74 18116699743016419985
81228 2 18412547608549930224
84936 31 17268623609451433648

> <PUBCHEM_SHAPE_MULTIPOLES>
302.9
5.93
2.67
1.33
6.78
1.57
-0.27
-0.95
-2.24
-2.26
0.22
0.7
-0.35
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
600.841

> <PUBCHEM_SHAPE_VOLUME>
177.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$