134714927
  -OEChem-12282219553D

 34 36  0     1  0  0  0  0  0999 V2000
   -0.4844   -2.0385    0.5040 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5265   -1.2988   -0.4546 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1517   -1.1552   -0.1048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0711    0.9624    0.1876 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5602    2.4051    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2562    0.2283    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722    0.9287   -1.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8264    2.5305   -0.1605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3188    1.1238   -0.0410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9939    0.4842    1.2815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446   -0.3639   -1.4265 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5001   -1.1343    0.2644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1111   -0.2247    1.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6272    0.6791   -0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4905   -0.6583   -0.2849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178   -1.5896    0.1752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737   -0.6894   -0.0284 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1825   -0.1894   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4471    2.5567    1.5710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425    3.1869    0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0583    1.0769   -2.0096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4879    1.7611   -1.2480 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4553    3.2424    0.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7526    2.8199   -1.2135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7353    0.7355    2.3082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759   -1.2181   -1.5632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1381   -0.2559   -2.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7430   -0.5293    1.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3945    1.4263   -0.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387   -2.6507    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990   -2.9300    0.5521 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1324   -0.7329   -0.3357 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2449    0.5109    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0744    0.3239   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 31  1  0  0  0  0
  2 15  2  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 14  1  0  0  0  0
 10 13  2  0  0  0  0
 10 25  1  0  0  0  0
 11 15  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  2  0  0  0  0
 14 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
134714927

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
1
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.53
10 -0.29
11 0.06
12 0.08
13 -0.14
14 -0.15
15 0.49
16 -0.15
17 0.08
18 0.28
2 -0.57
25 0.15
28 0.15
29 0.15
3 -0.36
30 0.15
31 0.45
4 0.28
6 -0.14
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 acceptor
5 4 5 6 8 9 rings
6 4 7 10 11 13 15 rings
6 6 9 12 14 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
18

> <PUBCHEM_CONFORMER_ID>
0807962F00000003

> <PUBCHEM_MMFF94_ENERGY>
55.9263

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.532

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18411697699110078296
10967382 1 18266179611585686696
11543360 7 15719686423776069894
11578080 2 17559084697724032969
11680986 33 18122626316906448896
11806522 49 18412262848207879300
12032990 46 18410857646593608566
12236239 1 17846219986073942355
13027679 85 18409731768035294193
13140716 1 18265619960457176026
13288520 33 18272654519713496270
13581323 91 16343706542859254493
13583140 156 14907896008031629802
13862211 1 18409445886796781786
14787075 74 18335425698862576730
15209289 33 18202285796857824402
16945 1 18335987574515303697
17349148 13 18260546685200457698
1813 80 18201171991589554116
18534176 82 16588030099793880137
19422 9 18131074874260354773
200 152 18410852153172207455
20028762 73 18057889237170368767
21029758 11 18411980273619626056
21267235 1 18341059578704658847
21296965 67 18413385427820451373
22112679 90 17703518769740871177
221490 88 18119813766168340187
2334 1 17904770234088150194
23388829 49 18411986827623642696
23402539 116 18340485578285350374
23493267 7 17095238099078571545
23559900 14 18195249043469873044
2748010 2 18336821979524156380
3286 77 18337673126246677997
34934 24 18193841440208917049
7364860 26 18199184177714464488
77492 1 17774730865233222721
83771 10 18413670209995683581

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
7.14
2.12
1.02
3.94
0.83
-0.08
-3.2
-0.97
0.16
0.14
-0.89
0.04
-0.23

> <PUBCHEM_SHAPE_SELFOVERLAP>
773.327

> <PUBCHEM_SHAPE_VOLUME>
192.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$