54736933
  -OEChem-04252413103D

 33 35  0     0  0  0  0  0  0999 V2000
    3.9200   -0.3615   -1.0936 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8413   -2.8263   -0.3733 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4148   -2.8457    0.8672 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1861   -0.5278    0.8243 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7404    0.7415    0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1137   -0.5671    1.4907 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    0.7865   -0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8482   -1.7314    0.5690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2454   -0.3526    0.5278 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6975   -0.4677   -0.4622 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1713   -1.6469   -0.1123 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0670    1.9483    0.7155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5384    2.0291   -0.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6226    3.1747    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    3.2154   -0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1184    0.7208    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4240   -1.2268   -0.5442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1701    0.9198   -0.1893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4755   -1.0278   -1.4389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3486    0.0455   -1.2613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1225    0.1438    2.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2611   -1.5472    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8727    1.9978    1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5035    2.0946   -1.0496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0935    4.0976    0.5666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2928    4.1685   -0.5713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129    1.3987    1.5476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7612   -2.0735   -0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8534    1.7520   -0.0478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6160   -1.7097   -2.2724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1684    0.1994   -1.9569 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2730   -1.2606   -1.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2884   -3.5548   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 32  1  0  0  0  0
  2 11  1  0  0  0  0
  2 33  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  2  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
 12 14  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 14 15  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54736933

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.53
10 0.05
11 0.09
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.53
20 -0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
33 0.45
4 -0.48
5 0.12
6 0.44
7 0.03
8 0.62
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 donor
1 3 acceptor
6 4 5 7 8 10 11 rings
6 5 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>
5

> <PUBCHEM_CONFORMER_ID>
0343382500000001

> <PUBCHEM_MMFF94_ENERGY>
58.6566

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.474

> <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17979358551389421441
10756046 5 18199179766993736519
10764073 3 17258152659636164641
10906281 52 18337407006152902104
10967382 1 18337685139249073424
11370993 70 17979064213001970717
116883 192 17910397190817159902
12400797 292 18272083954672211287
12553582 1 18267878198063055106
12654215 9 18333732446418475096
12730499 353 18187365471941181451
13004483 165 17977929203728092738
13009979 54 17703235009757117667
13134695 92 18336262349632923342
13294875 104 17677030417672214514
13464514 151 18335986457892443396
13583140 156 16806999072968402912
14250199 8 18410571816715381581
14713325 29 15944330049813566564
15210252 30 17676770864066840133
16945 1 18337690692757779746
18186145 218 18334297612416629177
18219364 16 18115317798792436729
21524375 3 17900529378752874672
21634736 98 18343303677636434940
21639500 275 18337107968426767785
22112679 90 17685206179999071114
221357 26 18335977559400799037
22182313 1 17907037401690465760
2255824 54 18411132567133688431
22907989 373 16963800580681760781
23402539 116 18341052926512395990
23566358 2 17981620564925662590
23598291 2 18202286883890693041
238 59 18124307465853356343
25 1 18187368718340319219
2748010 2 17906195179988775586
3060560 45 18337660992684647863
350125 39 17831033672793765858
4371632 12 12745053651671824184
474 4 18263075668896557681
5262128 65 18059591212117281869
7471813 234 18120079598990255226
7832392 63 18341329994641644889
81228 2 17978514126585845194
84936 182 18129095804559411785
9981440 41 17763732591674816752

> <PUBCHEM_SHAPE_MULTIPOLES>
389
6.66
3.31
1.17
5.3
0.8
0.02
-0.1
3.06
-3.11
-0.18
0.61
-0.2
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
857.591

> <PUBCHEM_SHAPE_VOLUME>
207.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$