9548762
  -OEChem-09042104573D

 36 37  0     0  0  0  0  0  0999 V2000
   -2.3320    1.3476    1.8464 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    1.3471   -1.8466 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946    1.7887   -0.4096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8935    1.7885    0.4093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5082   -1.5992   -0.1539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180   -1.5839    0.1550 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6741   -2.7877   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6730   -2.7879    0.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5243   -0.6813    0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5232   -0.6817   -0.8964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3251    0.4579    0.8147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3240    0.4575   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2929   -1.3779   -1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2917   -1.3780    1.2857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1096    0.6792   -0.3173 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1085    0.6789    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0935   -0.2388   -1.3674 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0924   -0.2390    1.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3764    2.4051    1.7966 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3753    2.4047   -1.7969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1926   -3.7403   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1960   -3.7381    0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9296   -0.8464    1.7923 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9278   -0.8498   -1.7905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2901   -2.0836   -2.1129 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2865   -2.0855    2.1107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6992   -0.0783   -2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981   -0.0784    2.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3635    1.7749   -1.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3624    1.7748    1.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5325    3.0243    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    2.0022    1.7986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5079    3.0286    2.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5069    3.0281   -2.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5314    3.0238   -0.9079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3573    2.0017   -1.7990 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  1  0  0  0  0
  3 29  1  0  0  0  0
  4 16  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 13 25  1  0  0  0  0
 14 18  2  0  0  0  0
 14 26  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9548762

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.36
10 -0.15
11 0.08
12 0.08
13 -0.15
14 -0.15
15 0.08
16 0.08
17 -0.15
18 -0.15
19 0.28
2 -0.36
20 0.28
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.45
3 -0.53
30 0.45
4 -0.53
5 0.03
6 0.03
7 -0.18
8 -0.18
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
6 5 9 11 13 15 17 rings
6 6 10 12 14 16 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_CONFORMER_ID>
0091B3DA00000002

> <PUBCHEM_MMFF94_ENERGY>
80.6976

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15864077593212095442
10498660 4 18060415832937335609
11244481 83 15648494119376746869
11640471 11 18411133636575419790
12156800 1 12167985964184920496
12633257 1 15791733009480716681
128993 33 18122660268348551873
13583140 156 17022894658188314731
13693222 7 18338530689065153702
13764800 53 18339937003329506395
13965767 371 18262507079561380248
14713325 29 15512002065235113174
17357990 137 18334870415257253002
18981168 100 18266765565120506502
192875 21 18263904640185867791
20510252 161 18194964281941062010
20715895 44 17904181656524433509
20905425 154 17047659220114425216
21475661 188 16953365790718252893
22749437 52 18410570690911535109
23419403 2 15962786413216237718
23557571 272 17631729495004948247
3797600 57 17610379225260656058
469060 322 15872817860296992816
474 4 18263922155437320131
5262128 65 16343708758846114880
526903 126 18130783490609515265
568465 68 15719382937292453794
9981440 41 18270102639146497378

> <PUBCHEM_SHAPE_MULTIPOLES>
388.11
6.07
3
1.75
0.01
0.31
0
-2.79
0
0
0
0
-1.01
-1.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.61

> <PUBCHEM_SHAPE_VOLUME>
215.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$