439246
  -OEChem-06042102403D

 32 34  0     1  0  0  0  0  0999 V2000
    0.0447   -0.7890   -0.1534 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7541    2.9394   -0.0655 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1136    1.8515    0.1138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2929   -2.8906   -0.0094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2197   -0.5953   -0.2336 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674    0.3322    0.3930 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2460    1.6333   -0.2872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1517    0.0844    0.2254 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0471    0.5970   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358    1.8296   -0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4060   -0.6441   -0.0793 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4401    0.6689    0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633   -1.8163   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9682   -0.0407    1.3488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7007   -0.0184   -1.0523 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1909   -0.5072    0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5546   -1.7467   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355   -0.2692    1.1943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0681   -0.2468   -1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8856   -0.3721   -0.0834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4339    0.3840    1.4669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7758    2.4841    0.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4287    1.6248   -1.3676 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712   -2.7841   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5547    0.0372    2.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0793    0.0645   -1.9395 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759   -0.4618    0.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9672   -0.3660    2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839   -0.3278   -2.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0694    1.6789    0.1617 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2355   -2.6582    0.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4270   -0.6383   -1.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 30  1  0  0  0  0
  4 17  1  0  0  0  0
  4 31  1  0  0  0  0
  5 20  1  0  0  0  0
  5 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 24  1  0  0  0  0
 14 18  1  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 17  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 28  1  0  0  0  0
 19 20  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439246

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.42
11 0.08
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.57
20 0.08
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 0.42
7 0.06
8 -0.14
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 donor
1 5 donor
6 1 6 7 9 10 11 rings
6 8 14 15 18 19 20 rings
6 9 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
42

> <PUBCHEM_CONFORMER_ID>
0006B3CE00000001

> <PUBCHEM_MMFF94_ENERGY>
57.1464

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.627

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18194401096497499894
10912923 1 17775289374169302715
11471102 20 18409167739986922888
11796584 16 16515682217453739826
12107183 9 17911812266988603433
12236239 1 17846782927527132233
12553582 1 18340770347454809686
12670546 56 17846780715271218321
13134695 92 18411134740508959964
13140716 1 18051691341700314056
13167823 11 18130787863002487727
13533116 47 18272650164722211747
13544592 145 17966972716770788683
13544653 18 18335425625310108060
13862211 1 18338234865420683466
13955234 65 18340485685327503208
14386348 63 17821730550577017571
14739800 52 16629947941436961896
14790565 3 17904208371068351932
15196674 1 18410573942260151277
15375462 189 18060137647747350688
15848702 151 18412829058120703567
15961568 22 16154277250766570276
16945 1 18410295852155461268
17349148 13 17846780711028842527
17357779 13 18114170922175851245
1813 80 18200606786772715838
18222031 100 18271244928563761478
200 152 18272086102577871905
20028762 73 18130783430206797126
20279233 1 17749392581021324323
20645477 70 18335135392905805654
21065198 48 18131358488072886857
21065201 7 16588021308006322843
21267235 1 18341056233378757550
21641784 216 17969523545145804468
221357 26 18261384530156296565
221490 88 18335983052420961404
22182313 1 18262780892622565436
22224240 67 18200020885253010696
2255824 54 18270403909495216028
22646028 1 17988924470476783875
23175994 123 18113341899341203757
23557571 272 17167855357525519293
23559900 14 17385448725726135674
2748010 2 18265604391306515124
2871803 45 18114181891432511050
312423 11 18269850739150516656
33824 294 18409164437578864202
345986 75 18059008367991254122
34797466 226 16515980223633069207
42630746 31 18341893026251990796
46194498 28 17531249495308006709
465052 167 18342462534140925783
474 4 18126564750224870688
5104073 3 18339643343424822625
5281201 14 18040434378108529413
573450 72 17203611476061435011
602551 16 15051441769301100109
77492 1 17775571965848046505
7970288 3 18266457603160356258
8272917 22 18412266159332382645
9709674 26 18188495786689594355
9981440 41 17334760372181838777

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.82
2.18
0.93
8.91
0.34
-0.06
-3.88
0.02
-3.74
0.09
1.12
-0.04
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
848.778

> <PUBCHEM_SHAPE_VOLUME>
203.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
