13595743
  -OEChem-05062401323D

 31 32  0     0  0  0  0  0  0999 V2000
    1.5431   -0.7271    2.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5393   -0.5348   -2.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    2.5492    0.0989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7835    1.6345   -0.0055 O   0  5  0  0  0  0  0  0  0  0  0  0
   -5.2110   -0.5182    0.0446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6279    0.9184    1.2070 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6284    1.0107   -1.1343 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4008    0.4396    0.0155 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.1907   -0.6718   -0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -2.1926   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2834   -0.3786   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -0.1867    1.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7987   -0.0831   -1.3044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619   -2.5497   -0.0707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7207    0.9395   -0.0380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912   -1.4296    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0633    1.5639    0.0600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0887    1.2114   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5593   -1.1577    0.0276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0082    0.1627    0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9642   -2.6343   -0.9997 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9558   -2.7061    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4044   -2.1322   -0.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -2.2264    0.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9745   -3.6385   -0.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0237    1.7718   -0.0603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9383   -2.4819    0.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9840    1.2800    2.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9845    1.4407   -1.9835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4021    2.2521   -0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2478   -1.9987    0.0524 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 17  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 26  1  0  0  0  0
 16 19  2  0  0  0  0
 16 27  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
13595743

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.57
11 -0.14
12 0.57
13 0.57
15 -0.15
16 -0.15
17 0.69
18 -0.15
19 -0.15
2 -0.57
20 0.13
26 0.15
27 0.15
28 0.37
29 0.37
3 -0.57
30 0.15
31 0.15
4 -0.52
5 -0.52
6 -0.49
7 -0.49
8 0.91
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 donor
1 7 donor
6 11 15 16 18 19 20 rings
6 6 7 9 12 13 17 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>
00CF745F00000001

> <PUBCHEM_MMFF94_ENERGY>
66.1012

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.945

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18413393142067187013
10948715 1 18194964265272239496
13134695 92 17201337591330910498
13955234 65 18411142415557456914
15163728 17 18119832419469834876
16945 1 18045516458317462846
1813 80 16951682477234311170
18186145 218 18130232541169375377
20559304 39 18335702676470653162
20645477 70 17989213620380815351
21452121 103 18408880720244401968
2255824 54 18339642231033904594
23402539 116 18128531751247469652
23557571 272 18127702736190406359
23559900 14 18340484448398033415
2838139 119 18055348291694774380
350125 39 18265900159311745117
4340502 62 17095524037201328427
474 4 17531533199299260628
5104073 3 18335146354469233569
7364860 26 18411138000694865158
9999458 23 18408882941227797254

> <PUBCHEM_SHAPE_MULTIPOLES>
367.3
7.53
2.2
1.34
9.79
0.18
-0.02
-2.66
0.12
-2
0.01
-1.34
0.15
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
796.552

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$