291096
  -OEChem-06022508283D

 44 46  0     1  0  0  0  0  0999 V2000
    2.4170   -0.6254    0.9321 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0374   -0.8417    1.0713 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6970    2.2449    1.1094 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6812   -2.2649   -0.0722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8776   -1.2066   -0.2769 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9238    1.0376   -0.0788 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5359    1.5548   -0.1839 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0339   -0.1834    0.8736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5009    0.8801   -1.1819 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2586   -1.4714    0.5857 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4024    3.0754   -0.3503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3905   -0.6542   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1840   -1.3938    0.0703 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5739    2.2479    0.6169 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6801    3.4600    0.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    0.8900   -1.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2677   -2.2357   -0.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4839    1.4486   -2.6074 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6074   -1.7547    0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1160   -3.1882   -1.1280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3672   -0.8103    0.7622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1365   -0.2091    1.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9909    1.4205    0.8103 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7791    0.1442    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5087    1.1198   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1975   -1.9980    1.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3416    3.5984   -0.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    3.3493   -1.3598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2677   -1.0394   -1.7835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5778   -0.9289   -1.9322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5123   -2.4322   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2751    3.5807    1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2188    4.3574    0.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7358    0.7445   -1.2671 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2993    0.0491   -2.0106 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5674    1.7935   -2.0303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5053    1.3442   -3.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2122    0.9256   -3.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7638    2.5065   -2.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1322   -3.5402   -1.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9677   -3.6453   -1.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7953    0.8141    2.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0083   -0.8189    2.7969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1997   -0.1826    1.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4 19  2  0  0  0  0
  5 21  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  1  0  0  0  0
 10 17  1  0  0  0  0
 10 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  2  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
291096

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
7
1
8
5
3
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.14
13 0.28
14 0.45
15 0.06
17 -0.12
19 0.71
2 -0.43
20 -0.3
21 0.66
22 0.06
3 -0.57
4 -0.57
40 0.15
41 0.15
5 -0.57
6 0.06
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
6

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0004711800000002

> <PUBCHEM_MMFF94_ENERGY>
71.1151

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.518

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18266190430539551612
10906281 52 17978760469015534344
10948715 1 17556871530613082201
11578080 2 16338866406885274081
11640471 11 17701837689655423857
13027679 85 18194680371759748260
13140716 1 18265315245101476112
13544592 271 17978190960446000762
14790565 3 18121792882830295544
14817 1 15867961085703967013
15420108 30 18201155571692145947
16945 1 18119254106217499993
17357779 13 18261103024909105967
19591789 44 18194403522837043332
20600515 1 17824571636846830011
20739085 24 18337123331493501185
21041028 32 18338805494004905744
22182313 1 18263907917773591184
22802520 49 17695059999018103470
2334 1 18265030561799947740
23419403 2 18261660506989149876
23557571 272 18049455742392811262
23558518 356 17187836524828802358
238 59 17688541269370122061
2748010 2 18191842639712272580
576247 118 18338244743085529671
7364860 26 18341054119832627507
81228 2 17548390636914693112
9709674 26 17479164264054838310
9981440 41 17404823031457614474

> <PUBCHEM_SHAPE_MULTIPOLES>
423.4
4.81
3.81
1.65
3.07
1.55
0.67
-2.78
-1.87
-2.25
0.1
0.99
0.43
1.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
905.233

> <PUBCHEM_SHAPE_VOLUME>
234.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$