53477797
  -OEChem-03232313533D

 43 46  0     1  0  0  0  0  0999 V2000
   -3.9805    1.0138   -1.7918 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1216   -1.8223   -0.4126 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5072    0.5490   -0.5284 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2682   -0.7670    0.7565 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.0802    0.5115    0.4185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7949   -0.7366    0.2658 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0885    0.5946    0.6185 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2864    1.8177    0.4924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -1.8824    0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    1.7296   -0.0633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.9004    0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617    0.1867   -0.9911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4852   -1.2892   -1.2933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3350    0.6417    1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.5707    0.2853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3777   -1.9780    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.6492    0.0993 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1505    1.7608    0.2499 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4606   -0.6472   -0.1897 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5195    1.7498   -0.0258 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1734    0.5463   -0.2546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2683   -0.9389    1.8406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7871   -0.8454   -0.8286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1442    0.7391    1.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196    2.6204   -0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2139    2.1358    1.5415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5064   -2.8118   -0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9546   -2.1373    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8943    1.5794   -1.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3981    2.7033    0.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4914   -2.8601    0.7218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -1.7564    1.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4554   -1.6735   -1.6161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7283   -1.4586   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9059    1.5398    1.0370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187   -0.2063    1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0627    0.7165    2.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2461   -2.3545   -0.8586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9766   -2.7063    0.7235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6854    2.7219    0.4486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.6917   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5008   -2.5254   -0.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8291    1.4668   -0.5298 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 19  1  0  0  0  0
  2 42  1  0  0  0  0
  3 21  1  0  0  0  0
  3 43  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53477797

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
12 0.45
13 0.06
15 -0.14
16 0.14
17 -0.14
18 -0.15
19 0.08
2 -0.53
20 -0.15
21 0.08
3 -0.53
40 0.15
41 0.15
42 0.45
43 0.45
5 0.06
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
5 4 5 9 12 13 rings
6 15 17 18 19 20 21 rings
6 4 5 6 7 8 10 rings
6 6 7 11 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
386

> <PUBCHEM_CONFORMER_ID>
033001A500000001

> <PUBCHEM_MMFF94_ENERGY>
61.5123

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.731

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202280294899339931
10498660 4 18261384563861900461
10616163 171 18272374195487613471
10967382 1 18410016520193091928
11132069 177 18410284822273166080
11796584 16 14835854932612132596
121448 382 17895469332064169419
12236239 1 17988927743595304569
12403259 415 18334856168497512248
12553582 1 18339359652155017033
12670546 177 18411691110651300071
12788726 201 17130718171350333289
13140716 1 18410013260033391763
13224815 77 18411415137327079256
13583140 156 15936680575119107849
14790565 3 18125448510227166457
15196674 1 18411141341810000570
15536298 74 18343023289692482626
15788980 27 17240478105114334408
16945 1 18337947879567889491
17349148 13 18408598184732405840
17492 89 18413110567299839062
18186145 218 18334858324628694914
19862831 5 18410005533355479685
200 152 17703791431238630712
20281475 54 18273494572018722267
20645477 70 18341055133877841622
21033648 29 17822003224707342124
21267235 1 18340780332942555915
21634736 98 18199461228705626556
21709351 56 18336264630492893636
221357 26 18412537743405462621
221490 88 18411144657941633818
22393880 68 18336535084066538414
231179 274 17676201355934908714
23402539 116 18413107277591435532
23402655 69 18412262805131839740
23493267 7 17313379054292886945
23559900 14 18341891944121056416
25 1 18408044000469742426
2748010 2 18265053728594820011
2871803 45 18338507638360661671
335352 9 18267027158914715054
34934 24 18410856517186079953
4028521 119 18261105270918220389
4280585 95 17481998830912124478
474 4 18259990396029039080
5104073 3 18411984676071732218
633830 44 18412833468709160238
9709674 26 18340215171460824182

> <PUBCHEM_SHAPE_MULTIPOLES>
414.56
9.24
2.2
1.07
4.78
0.29
0.22
-0.86
2.01
0.24
-0.1
-1.29
-0.03
-0.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
911.785

> <PUBCHEM_SHAPE_VOLUME>
223

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$