12259685
 OpenBabel05082101313D

 48 50  0  0  1  0  0  0  0  0999 V2000
   -4.3443    2.2965   -0.8323 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4007   -1.0008   -0.6843 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3670   -1.6055   -0.1538 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2918   -2.0605    0.8762 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9320   -1.1244    0.7169 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7683   -1.8107   -1.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    0.2907    1.1900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6843   -0.1037    0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7639   -1.9387   -1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7588    0.7740    0.6313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6305   -2.4838   -0.0136 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844   -2.1454    2.3301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8570   -1.0718   -0.7769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8835    0.4419   -0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0690    2.1380    0.7688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1741    1.8010   -0.3440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2699    2.6479    0.2838 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5132   -0.1085    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.1722   -0.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5227    2.0854    0.9400 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6097    1.8064   -1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -3.0843    0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7169   -1.5339    1.3655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0687   -0.9942   -2.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1702   -2.7275   -2.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301    1.0260    0.9417 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4853    0.2966    2.2851 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0535   -2.9719   -1.3711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1016   -1.7495   -2.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -3.5470    0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1918   -2.2472    0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3136   -2.3592   -0.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0544   -2.3297    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2961   -1.2371    2.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4846   -2.9784    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2117   -2.0821   -0.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886   -0.8882   -1.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6074   -0.1865   -0.9905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3674    2.8118    1.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4842    3.7069    0.3981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7399   -0.5117    1.1550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3809    3.2521   -0.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4884    2.4337    0.5598 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7013    1.5776    1.8935 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8882    2.9550    1.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5588    1.9845   -1.9145 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1094    2.7720   -1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9688    1.2210   -2.0610 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 42  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  1  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 22  1  6  0  0  0
  5  7  1  0  0  0  0
  5 23  1  1  0  0  0
  6  9  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  2  0  0  0  0
  8 14  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 18  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  2  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 17  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12259685

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
8
10
7
16
6
3
5
14
11
13
12
9
15
1
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.53
10 -0.14
13 0.41
14 -0.15
15 -0.15
16 0.08
17 -0.15
18 -0.29
19 -0.28
2 -0.81
20 0.14
21 0.14
3 0.14
38 0.15
39 0.15
40 0.15
41 0.15
42 0.45
5 0.27
7 0.14
8 -0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 cation
3 19 20 21 hydrophobe
6 2 3 4 5 6 9 rings
6 3 4 5 7 8 10 rings
6 8 10 14 15 16 17 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
21

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00BB11650000000A

>  <PUBCHEM_MMFF94_ENERGY>
67.3311

>  <PUBCHEM_FEATURE_SELFOVERLAP>
31.696

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18271530896334921500
10670039 82 17975429215704783996
10863032 1 18409728443625073246
10871710 139 17905061596233187612
10948715 1 18336543824456782863
11221954 11 18339936939015331260
11370993 70 18342170038557649852
11640471 11 17967248689429987420
11961588 58 18265310915985230525
12173636 292 18410006662995338318
12403814 3 17986394601342687826
12423570 1 12292471893593312739
12633257 1 16878211074525543336
12788726 201 17971480842750175442
13583140 156 17604440586870724977
14142880 1 18189042248041955468
14468879 13 18341333383270322336
14787075 74 18335987549441559403
14790565 3 18056486054417288129
15848702 105 18411695465726882797
16945 1 18197506116637961675
173720 79 18187909686392786745
17492 54 18341877611530177877
17980427 23 17257053023622634601
18981168 100 17974890312676172790
19765921 60 18334287639491875825
20510252 161 18337396044620811994
20715895 44 18266730294870424284
21524375 3 18192152598832631170
22907989 373 18197514006424416964
23227448 37 18409166636169928133
23352939 185 17700980104750701027
23419403 2 17551003213928540355
23557571 272 18338813319667629190
23558518 356 18260831522577548010
23559900 14 18200311010082916806
238 59 17560808676010345804
2748010 2 17914031338935065473
298252 57 18201991093197374931
394222 165 17972311824770314009
4340502 62 17458632151695118057
474 4 18187652353680668700
5262128 65 17055283869370178012
526903 126 18411981351529829841
9981440 41 18338508746731503274
9999458 23 17751921311367341771

>  <PUBCHEM_SHAPE_MULTIPOLES>
421.32
6.66
3.35
1.53
5.58
0.67
0.23
5.35
-1.09
-2.07
0.02
0.19
-0.74
0.65

>  <PUBCHEM_SHAPE_SELFOVERLAP>
891.62

>  <PUBCHEM_SHAPE_VOLUME>
235

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
