440832
  -OEChem-04192409233D

 31 33  0     0  0  0  0  0  0999 V2000
    0.2336   -0.8394    0.0351 O   0  3  0  0  0  0  0  0  0  0  0  0
   -1.0322    2.6365    0.0871 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0706    2.1389   -0.0581 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997   -2.5760    0.0129 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1125   -0.7624   -0.0280 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1385    0.6976   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6208   -0.6014    0.0206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5701    0.1870    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -0.0638   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.8207   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1151    1.6135    0.0150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5229    0.8902   -0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -1.7005    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8603   -1.5046    0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3809   -0.2109   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7013   -0.1769   -1.2136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7161   -0.1831    1.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0761   -0.4126   -1.2226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0908   -0.4190    1.1934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7710   -0.5337   -0.0191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    2.8393    0.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0616   -2.7028    0.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4577   -0.0608   -0.0419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679   -0.0843   -2.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942   -0.0953    2.1513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5942   -0.4997   -2.1739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6265   -0.5121    2.1341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9311    2.2747    0.1116 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517    2.7720   -0.4531 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1698   -3.3914    0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174   -0.8132   -0.9502 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 11  1  0  0  0  0
  2 28  1  0  0  0  0
  3 12  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  2  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 19  2  0  0  0  0
 17 25  1  0  0  0  0
 18 20  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
440832

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.87
10 -0.18
11 0.09
12 0.08
13 -0.15
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 0.08
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
4 -0.53
5 -0.53
6 0.03
7 0.92
8 0.85
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
123

> <PUBCHEM_CONFORMER_ID>
0006BA0000000001

> <PUBCHEM_MMFF94_ENERGY>
64.1635

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.553

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17775009011462553587
11471102 20 18409167748677038784
11796584 16 17240481420544569243
12107183 9 17768543685485662955
12236239 1 17846501461145643955
12553582 1 18343577443357800446
13134695 92 18341610455779532125
13140716 1 17979914136049333176
13533116 47 18272369793367557795
13544653 18 18335424555900252589
13760787 5 18342454850565180751
13862211 1 18409728418240748554
13955234 65 18340482361581705944
14386348 63 17894914057364563531
14576447 43 18057310893810487135
15196674 1 18410575050330078089
15375358 24 18040714809249801361
15375462 189 18131351929336143784
15961568 22 16009317633729255332
16945 1 18410855503653127024
17357779 13 18260536819185890613
17492 89 18196088850708736206
17844677 252 18335987497527652437
1813 80 18271258139624578164
18186145 218 17458345212702309472
19784866 140 18187362086984764755
200 152 18342172254728573675
20028762 73 18272928298014952126
20281475 54 18273490186830765239
20645477 70 18408037407779475294
21065201 7 16587738728954076179
21267235 1 18412269411092286358
221357 26 18261383447924706301
221490 88 18336547110586721260
23175994 123 18114185241944890821
23402539 116 18340484465482794607
23559900 14 17603871100446616138
25147074 1 18268445563622898672
26918003 58 18113899372588674627
2871803 45 18187082823858124178
312423 11 18339655438379638508
314194 84 18343580776453278247
33824 294 18408320012675222954
345986 75 18059571322276702426
34797466 226 16588034531994622479
34934 24 18268706280842806454
42630746 31 18413107295055907464
46194498 28 17531806986706277821
465052 167 18343306976282523479
474 4 17771053084442772600
5104073 3 18339920416118116080
5281201 14 17894911819312127852
5283173 99 18042677322042983325
573450 72 17203891860000485811
602551 16 15195276581727172325
9709674 26 18335141973038140416

> <PUBCHEM_SHAPE_MULTIPOLES>
382.24
10.91
2.07
0.91
5.55
0.52
0.01
-4.41
0.13
-2.71
-0.02
1.07
-0.09
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
852.11

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$