57208581
  -OEChem-05052420353D

 37 38  0     0  0  0  0  0  0999 V2000
   -1.8929    1.6359    1.4896 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5983    0.1054   -0.1006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2923    1.8816   -0.7411 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9492   -1.0654   -1.9732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0528    2.1678   -1.0050 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2865    0.3434    0.3853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7769   -0.3219    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6412    0.6083    0.8427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8956    0.0956   -0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8021    0.8134    1.1201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0753   -0.3811   -0.7878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3126   -0.1659   -0.4909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7029   -1.6307    1.0415 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1016    0.5587    0.6822 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2241   -0.6359   -1.2260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9405   -0.7958   -0.4001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7480   -2.5218    0.7977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8668   -2.1045    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6674   -0.4320   -0.9472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    1.4558   -0.6676 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9744   -0.0899   -0.4439 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8252    0.5648    0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7192   -0.0859    1.3458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6573    1.3757    2.0391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9034   -0.7477   -1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8405   -1.9701    1.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9181    0.9429    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3667   -1.1999   -2.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8197   -0.5062   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908   -3.5407    1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6789   -2.7996   -0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1810   -1.1644   -0.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1732    0.3740   -1.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3553    2.7976   -1.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056    1.6357    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8782   -1.1536    1.2430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3093    0.4482    2.0825 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  1  0  0  0  0
  3 34  1  0  0  0  0
  4 19  2  0  0  0  0
  5 20  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  2  0  0  0  0
  9 16  2  0  0  0  0
  9 20  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 13 17  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57208581

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
13
24
17
8
31
29
22
15
34
20
11
38
6
25
12
3
37
39
14
23
1
30
19
27
35
18
7
33
5
36
21
26
32
2
16
9
28
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.15
11 -0.15
12 0.09
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.63
2 -0.43
20 0.63
21 0.42
22 -0.29
23 -0.3
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.15
31 0.15
34 0.5
35 0.15
36 0.15
37 0.15
4 -0.57
5 -0.57
6 0.09
7 0.09
8 0.4
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 3 5 20 anion
6 6 10 11 12 14 15 rings
6 7 9 13 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0368EF0500000004

> <PUBCHEM_MMFF94_ENERGY>
74.2823

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.658

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18059569240019169906
10291535 26 18129948880007300185
10835480 77 18272931587885300256
11089746 13 17240202144891793980
11315181 36 17530685441442449110
121448 382 18187656803303587579
12236239 1 16805324405168868286
12596602 18 18334853940363833096
12616971 3 16008756805347109478
13583140 156 18413102862296314562
13947920 75 17749381564498924709
14849402 71 13901614308207218282
14910302 57 18116157675141511398
15183329 4 13912315786128488794
1813 80 15984562073115540537
19377110 9 14979958026403129686
19489759 90 18187082862365013264
200 152 16487255439813598377
20511986 3 17968643952617003818
21315763 129 18334574672589375140
21623969 137 17560807649634617486
23081809 10 17095248034086812102
23402539 116 17676206879436918388
23557571 272 18410013256202887809
23559900 14 18412537730278240529
32027 91 17979640039948295542
4169191 19 14924809942126923022
444769 64 14779540167635582488
5104073 3 17559970831228931338
5283173 99 18408039602270640057
53917941 68 18197786496925695361
57527295 17 17773578453031215293
59755656 520 14851610972803372841
9862886 166 18411138069103157666

> <PUBCHEM_SHAPE_MULTIPOLES>
443.98
16.08
1.86
1.35
26.26
0.13
0.1
1.38
-1.41
-3.93
-0.07
0.92
0.04
1.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
957.1

> <PUBCHEM_SHAPE_VOLUME>
243

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$