56771710
  -OEChem-05092421413D

 37 39  0     0  0  0  0  0  0999 V2000
   -0.0746   -0.2151   -2.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0977    3.1595    1.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.5122   -0.5231 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347    1.2503    0.9960 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5590    2.3044   -1.0595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7774    2.3124   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3548    0.9363    0.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8681   -0.5403   -0.5630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7496    0.2501   -1.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6283   -0.0144    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3044    2.0532    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9015    0.1548    1.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3433    0.4471   -0.7693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1668   -1.8064   -1.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6913   -0.7472    1.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4258   -1.6054    0.5026 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4372   -1.1161    1.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8789   -0.8238   -0.5601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2288   -2.5381   -0.5436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9899   -2.0095    0.4985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9986   -2.9641    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2050    3.3359   -1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8419    1.9510   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5493    2.9635   -0.5695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5290    2.7584    0.8316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9115    1.5989    1.7565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1352    0.5243    1.8233 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026    1.0458   -1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5875   -2.2384   -1.8884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2917   -0.3464    1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0751   -1.7159    2.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6471   -1.1948   -1.2335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4630   -3.5216   -0.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8157   -2.5814    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9994   -3.2214    1.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0376   -3.0169    0.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4122   -3.7129    0.1853 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 11  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 26  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 12  2  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  2  0  0  0  0
 10 15  2  0  0  0  0
 12 17  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  2  0  0  0  0
 13 28  1  0  0  0  0
 14 19  1  0  0  0  0
 14 29  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
 19 20  2  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56771710

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.57
10 0.12
11 0.69
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.14
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 0.14
26 0.37
27 0.15
28 0.15
29 0.15
3 -0.42
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
4 -0.55
5 0.3
6 0.14
7 -0.14
8 0.09
9 0.54

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0362447E00000002

> <PUBCHEM_MMFF94_ENERGY>
50.5145

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.473

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18190161546737707677
12506688 2 18263638644318907563
12553582 1 18410570716940211102
12596599 1 18339085869734083714
12633257 1 17703800184440223651
13533116 47 17978230784053559195
14787075 74 17978794837301684176
15375462 189 18336270153330050079
15475509 35 17683545188009547363
17349148 13 17560802203890334423
1813 80 17894917342603049575
18981168 100 10662972073273886156
20291156 8 18410293644098932235
20442098 301 18342455950097946254
20645477 70 17899400163527126511
21475661 188 13973427719936514915
21634736 98 18261682493480489346
21731516 1 18334566932762323810
21864079 5 10375576132079610770
22445834 79 18339083795011632829
2255824 54 17900263314277370092
345986 75 18413106178074566235
49207404 50 12103009032046005295
58807428 26 17480031795634560497
7097593 13 18197782304741636847
90316 7 18272940431555194497

> <PUBCHEM_SHAPE_MULTIPOLES>
410.47
7.37
3.3
1.37
0.8
0.38
-0.18
-6.3
1.18
0.34
0.43
-0.11
0.01
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
894.801

> <PUBCHEM_SHAPE_VOLUME>
221.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$