57393448
  -OEChem-04242419223D

 39 41  0     1  0  0  0  0  0999 V2000
   -2.2470   -2.9141   -0.6790 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4604    1.4748    0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6009   -0.1481    0.5742 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3143    0.3079   -0.1033 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2187    1.2248    0.9604 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3658   -0.8319    0.1030 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7043    1.1823    1.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.1442   -1.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5801    2.1736   -0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9765    1.7339   -1.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1614   -0.0966   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -1.6924   -1.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2306   -0.8683    1.6778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1516    0.8847    0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -1.4457    0.0252 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4946    0.5169    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.8135    0.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8472   -0.8323    0.1575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7000    1.5746    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -1.4843    0.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    2.1816    1.0832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4159    0.7078    2.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1330    1.9913   -1.4338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3392    0.5439   -2.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2174    3.1813    0.0457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6695    2.2501   -0.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6375    0.9897   -1.9888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9636    2.5792   -2.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7811   -1.9263   -1.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3949   -1.2126   -1.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5189   -1.8798    1.3750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1532   -0.3609    1.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5778   -0.9413    2.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8978    1.9410    0.0179 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7878   -2.2486   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4341   -3.4472   -1.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1324   -2.8639    0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8898   -1.1320    0.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3300    1.0427    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 36  1  0  0  0  0
  2 16  1  0  0  0  0
  2 39  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57393448

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
11 -0.14
12 0.28
13 0.27
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.15
2 -0.53
3 -0.81
34 0.15
35 0.15
36 0.4
37 0.15
38 0.15
39 0.45
4 0.14
5 0.27
6 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
3

> <PUBCHEM_CONFORMER_ID>
036BC12800000001

> <PUBCHEM_MMFF94_ENERGY>
57.873

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.446

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18262235517506429492
10922523 26 18260832536321282876
10948715 1 18121777227895404629
11132069 177 18341328989481907258
11578080 2 18126266770174235393
12173636 292 18200312100366287089
12251169 10 18342463642310565978
12403814 3 18335702762696916945
12507560 40 18335430014814417321
12932764 1 18260831445584316286
12969540 114 17170094968681091029
13024252 1 15213306287901269973
13140716 1 17758120684748153546
13214271 11 17967817149657871820
13296908 3 18260833644465023752
13583140 156 17749946653108455402
14223421 5 18408329873540430394
14289901 80 18410853291649842512
14817 1 17630074713189013301
15219456 202 18261955146325569492
15309172 13 18198064668607714203
16945 1 18340212993674748957
17844478 74 18187092744979253408
18186145 218 18054783988403856340
18981168 100 17915999387460576440
200 152 18201706337044706141
20449540 30 18342172306242268688
20525323 117 18259980491939897572
20871998 184 18409175381013193999
21501502 16 18410567388583026310
22112679 90 17910694364258046503
23388829 49 18118690047856580989
23402539 116 17749665306785701674
23419403 2 16699173240951189299
23559900 14 18044371635333301386
25 1 17616806635519790189
2748010 2 18194130624503886535
5104073 3 18334860472539800096
69090 78 18263357006407798301
74978 22 18270113505508025470

> <PUBCHEM_SHAPE_MULTIPOLES>
353.71
6.31
2.4
1.25
5.92
0.82
0.05
-0.43
-1.17
-1.11
0.57
-1.21
-0.09
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
757.855

> <PUBCHEM_SHAPE_VOLUME>
197

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$