86137
 OpenBabel05082101313D

 41 42  0  0  1  0  0  0  0  0999 V2000
   -3.5675    0.3283   -2.2931 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2793   -0.7435   -0.6619 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6153    3.1983   -0.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4142    2.5686    0.7006 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8544   -0.1309    0.7846 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4310    0.0886   -1.4108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -1.4638   -0.0102 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1626    0.0312    0.0985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0066   -1.2153    0.3297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7918    0.1718   -1.3641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8443    1.2925    0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2557   -2.4680   -0.1208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4066   -1.3328    1.8002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9557   -0.0847   -0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4713   -0.1992    0.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2694    0.9164    0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6344    0.7236    0.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1624   -0.5617    0.4068 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2900   -1.6120    0.1712 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7167    2.2613    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6178   -0.8012    0.5975 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6752   -0.9675   -0.5260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9266   -1.1500   -0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8707    1.3724    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8638    1.3398    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3111    2.1890    0.2728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3482   -2.6475    0.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8939   -3.3502    0.0085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9854   -2.4331   -1.1806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0869   -0.5312    2.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -1.3234    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9403   -2.2744    1.9734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1478   -2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002    1.5608    0.6539 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420   -2.6376    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0403   -0.0480    1.2744 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7819   -1.7833    1.0586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2410    4.1043   -0.0412 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -0.9125   -1.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8661   -1.9613   -0.1093 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.1991    0.1085 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 20  1  0  0  0  0
  3 38  1  0  0  0  0
  4 20  2  0  0  0  0
  5  8  1  0  0  0  0
  5 14  2  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 33  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 35  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
86137

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.57
10 0.57
14 0.42
15 0.4
16 0.09
17 -0.15
18 -0.14
19 0.16
2 -0.56
20 0.63
21 0.42
22 0.28
3 -0.65
33 0.37
34 0.15
35 0.15
38 0.5
4 -0.57
5 -0.7
6 -0.49
7 -0.62
8 0.31

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
3 3 4 20 anion
3 9 12 13 hydrophobe
5 5 6 8 10 14 rings
6 7 15 16 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
0001507900000003

>  <PUBCHEM_MMFF94_ENERGY>
69.6268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
50.807

>  <PUBCHEM_SHAPE_FINGERPRINT>
11045515 52 17967814904007518788
11543360 7 16370727036869701310
12166972 35 17676496038769472564
12236239 1 17346594201261956963
12553582 1 18340759369412795602
12633257 1 18270133417140408099
12788726 201 17982720883865203497
12916754 54 18267582593044867151
13009979 54 17988652920768951513
13675066 3 17775001297574546554
13740256 8 18409452518067849378
13862211 1 18412538804542472514
14341114 176 18339931514476781531
14787075 74 18113904892191764930
14955137 171 18201729478528898410
15209289 33 18261114088423230587
15238133 3 18267039279618944437
15788980 27 17418089918951221994
16945 1 18409718565326860373
17357779 13 18341035333983577292
17980427 23 13110956556791368587
1813 80 18059590070056992260
18222031 100 18272355482694704854
18785283 64 17971756824849492104
19489759 90 11887668459711781398
19784866 240 17488728091091512879
200 152 18201143460654485015
20028762 73 18057603359556806615
21029758 27 18410013226058917572
21041028 32 18343591749936626745
21267235 1 18341057379850221459
21792961 116 18114460050953113758
221490 88 18191871334246482490
22950370 63 18411424994868055506
23175994 123 18409730651217105804
23402539 116 18343301431991037702
23557571 272 17987241028265396724
23559900 14 18266169711981247841
23566358 27 18048321333849163583
23622692 118 18058441179227403767
23622692 88 18342745096408441657
2916195 48 11602832328185737902
314173 85 18130497566410695664
3286 77 18263083365488150875
335352 9 18411982438641845917
34934 24 18195808466510761441
350125 39 18334861675077738551
5104073 3 18411417327845004960
5486654 36 18262248801887691003
6049 1 17968368048397388349
7495541 125 18041003981161353658
77492 1 17346033493355440645

>  <PUBCHEM_SHAPE_MULTIPOLES>
414.33
10.81
2.38
1.24
11.97
1.37
-0.4
-5.65
-0.26
-0.18
0.39
-1.54
-0.05
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
882.682

>  <PUBCHEM_SHAPE_VOLUME>
233

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
