44436936
  -OEChem-04192408303D

 43 45  0     0  0  0  0  0  0999 V2000
   -0.5395   -0.9555   -0.1070 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6658    2.6696    0.0644 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5099    2.7377    0.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9970   -1.0526   -0.2535 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5757    0.5101   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -1.8329   -0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9753    0.9024    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5514    1.4524    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1972   -0.8111   -0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7560    0.7495   -0.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1290    2.4083    0.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9300    1.3825   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2578    0.7427   -0.0988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8500    0.4696   -1.3318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9220    0.4121    1.0824 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577   -1.5507   -0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1063   -0.1340   -1.3838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1784   -0.1915    1.0306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7705   -0.4644   -0.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130   -1.4583    1.1857 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0685   -1.3643   -1.2277 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3790   -1.1793    1.2281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4345   -1.0855   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0897   -0.9929    0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6197   -1.3639    0.9920 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    0.7090   -0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4283    0.6018    0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6796    2.8038    1.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    2.9267   -0.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9664    2.4688    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3448    0.7222   -2.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4723    0.6199    2.0505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5628   -0.3441   -2.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6384   -0.4215    1.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4698   -1.6099    2.1154 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688   -1.4414   -2.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5711    3.7059    0.3000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8893   -1.1082    2.1841 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9881   -0.9411   -2.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1533   -0.7755    0.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5859   -1.8259    0.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8273   -0.4602    1.5751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0396   -2.0998    1.5591 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  8  2  0  0  0  0
  3 11  1  0  0  0  0
  3 37  1  0  0  0  0
  4 19  1  0  0  0  0
  4 25  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
 10 12  2  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 13  1  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  2  0  0  0  0
 15 32  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
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 18 19  1  0  0  0  0
 18 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 36  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44436936

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
36
1 -0.24
10 0.12
11 0.28
12 -0.18
13 0.03
14 -0.15
15 -0.15
16 0.18
17 -0.15
18 -0.15
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 0.28
3 -0.68
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.4
38 0.15
39 0.15
4 -0.36
40 0.15
5 -0.42
6 -0.63
7 0.3
8 0.62
9 0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
5 1 5 8 9 10 rings
6 13 14 15 17 18 19 rings
6 16 20 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
1

> <PUBCHEM_CONFORMER_ID>
02A60DC800000001

> <PUBCHEM_MMFF94_ENERGY>
116.925

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
11646440 116 18202845443817955986
12166972 35 18113903771010109061
12236239 1 17846221081586229241
12403259 415 18040991835168115501
12516196 113 18342738494299928667
12596602 18 16343697725223285491
12616971 3 17988918990214702037
12623949 98 17130999642396112582
12778500 126 14692577580865406158
13140716 1 18410854404262766858
13464513 79 18343017758133405282
13533116 47 18201157745019652137
13668630 136 18411141316362391919
13673619 4 18260269655699456453
13685833 64 18409168809771311883
13782708 43 17967529060890643195
13862211 1 18409446943179226058
14350574 20 18334859411724899799
14849402 71 17346023593577423248
15142383 8 12751240281198540106
17349148 13 18343587317329306352
17492 89 17902505987845207754
17844677 252 18408041793125947861
1813 80 18200603500901519580
18222031 100 18342735174738549694
19377110 9 17775286079697395281
20028762 73 18202001031994837231
20645477 70 18410291415185141220
21049683 271 18334019419196554916
21150785 3 16660368090645328279
21267235 1 18341618096483692534
23522609 53 18046942352858163604
23559900 14 16660653985422876861
23569943 247 17698457524440357406
25147074 1 18058719346488024254
3004659 81 18334858311654174197
329604 57 18041000609205851140
3411729 13 18265328581750559008
3737641 26 17487624017802812630
42630746 31 18412823612392471960
439807 62 17676207957843410275
465052 167 18412826859192549702
484989 97 18188788244050908442
5104073 3 18413669093784586065
59682541 35 18343012307893935834
7495541 125 18113337492562060262
8863177 126 18187935040218049763

> <PUBCHEM_SHAPE_MULTIPOLES>
490.77
17.56
2.27
1.14
18.25
1.42
0.08
-8.56
-1.3
-2.67
-0.21
0.27
-0.31
0.55

> <PUBCHEM_SHAPE_SELFOVERLAP>
1052.927

> <PUBCHEM_SHAPE_VOLUME>
272.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$