57413191
  -OEChem-05062412483D

 34 37  0     1  0  0  0  0  0999 V2000
   -4.3312    0.7516   -1.2370 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8030   -1.5822   -0.3673 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3955    2.9275    0.8041 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2192    0.7421    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8324    1.3531   -0.0537 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -0.9948   -0.2582 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0370    0.1164   -0.8027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5079   -0.3215   -0.7927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5958   -1.5105    1.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9621   -0.8004    0.5853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0663   -1.9209    1.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2970   -0.4841   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5502    0.8806    0.1102 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    1.8167    0.3174 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3720   -1.3704   -0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8617    1.3612    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6523   -0.8678   -0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8896    0.4586    0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7918   -0.5554   -0.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1591   -1.8295   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497    0.3641   -1.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320   -1.1406   -1.5123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4492   -0.7418    1.8852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9856   -2.3691    1.4220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0010   -1.1480    0.5332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9667    0.0376    1.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1897   -2.8075    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3783   -2.2070    2.1115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6194    1.9865    0.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2049   -2.4220   -0.5515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2513    0.4372   -1.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0774    2.4017    0.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4149   -0.8429    0.7042 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4267   -0.4855   -1.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 31  1  0  0  0  0
  2 17  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  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 15  2  0  0  0  0
 13 14  1  0  0  0  0
 13 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  2  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57413191

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
12 -0.14
13 0.09
14 0.54
15 -0.15
16 -0.15
17 0.08
18 0.08
19 0.56
2 -0.36
29 0.37
3 -0.57
30 0.15
31 0.4
32 0.15
4 -0.36
5 -0.73
6 0.14
7 0.3
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
036C0E4700000001

> <PUBCHEM_MMFF94_ENERGY>
45.1668

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.998

> <PUBCHEM_SHAPE_FINGERPRINT>
10618630 7 18411985766908859500
10906281 52 18270697384610525725
10967382 1 18341612667824209438
11315181 36 18186806855762742322
11471102 20 18413384349999632774
11543360 7 16588314920497438366
12032990 46 18410859883955149606
12236239 1 16845294964485398359
124424 183 18408601487388293335
12788726 201 18196364832316540345
13140716 1 18054222417646425730
13296908 3 18409450322938699370
13760787 19 17312814970330994618
14115302 16 18041006145429245206
14289901 80 13901913348713386622
14386348 63 18408887360121468707
14787075 74 17972324181365077522
15196674 1 18411981355792849684
15219456 202 18335982076951630155
15309172 13 17989210360268827711
15375358 24 18410005554904325110
15653759 3 18113900502233846411
16945 1 18411986861909216116
17357779 13 18341890783762195300
18186145 218 17968087616891677469
200 152 17846211155294251127
20510252 161 18343022147099488688
20645477 70 18272647918259520710
21029758 11 18343294868864544313
21249577 43 18408886264904717275
21267235 1 18341058449597661086
21501502 16 18197780986297414202
221490 88 18263086672428352490
23175994 123 18412269453888725045
23184049 59 18059865003339509855
23402539 116 18272923912614887623
23493267 7 18040426685927447585
23558518 356 18122919620006782092
23559900 14 18334009472167737322
26918003 58 18333726918842908042
2748010 2 18267860756100580708
2871803 45 18410571747895613182
3312278 4 18334296461233577154
34934 24 18341321284289667430
474 4 14130203913355346926
4921388 177 16226056616870346875
5104073 3 18342174411176677538
77492 1 16773522169533578831
81228 2 18196667210645814200
8809292 202 18260552250765988499
9709674 26 18270404863130962710

> <PUBCHEM_SHAPE_MULTIPOLES>
362.55
7.91
2.12
0.94
2.95
0.86
0.02
-2.15
-0.87
-0.35
0.58
-0.8
-0.08
0.94

> <PUBCHEM_SHAPE_SELFOVERLAP>
807.895

> <PUBCHEM_SHAPE_VOLUME>
190.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$