6726
 OpenBabel05082101303D

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.9189    0.7295   -0.6672 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5419    0.9736    0.5241 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    0.9932    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636   -0.0319   -1.1818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3336    0.0219   -0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.7335    1.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3774    0.7091   -0.9106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5511    0.8126   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -1.3893   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7937    1.6829    0.7810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6751    0.1277   -0.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1223   -2.4264   -1.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4954    2.1917   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7783   -1.5908    0.9329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7914    0.8528    0.3621 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1257   -3.7202   -0.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115    2.9167   -0.0675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.8845    1.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7595    2.2473    0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3227   -3.9493    0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1298    0.0687    1.3542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2860    1.6038    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9674   -0.1759   -2.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -1.0149   -0.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4608   -0.0551   -2.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3552    2.7352    0.5909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5012    1.8662    2.1239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2064    0.0874   -1.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.6446   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9338    1.8378    1.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8267    2.6596    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485    1.0913    0.4350 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180   -0.9435   -0.1446 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4613   -2.2650   -2.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6306    2.7443   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0665   -0.7922    1.6098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6960    0.3330    0.6643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4757   -4.5497   -1.2337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5901    4.0026   -0.0806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1070   -3.0610    2.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6316    2.8117    0.6730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -4.9562    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 25  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  2  0  0  0  0
 13 35  1  0  0  0  0
 14 18  2  0  0  0  0
 14 36  1  0  0  0  0
 15 19  2  0  0  0  0
 15 37  1  0  0  0  0
 16 20  2  0  0  0  0
 16 38  1  0  0  0  0
 17 19  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  1  0  0  0  0
 18 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6726

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.81
10 0.27
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 -0.15
2 -0.81
20 -0.15
3 0.27
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
4 0.27
40 0.15
41 0.15
42 0.15
5 0.56
6 0.27
7 0.27
8 -0.14
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 cation
1 2 cation
6 1 2 3 4 6 7 rings
6 8 11 13 15 17 19 rings
6 9 12 14 16 18 20 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001A4600000006

>  <PUBCHEM_MMFF94_ENERGY>
79.0734

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 15892777750408042737
1100329 8 16394656459986732176
11357001 24 18119809368037179746
12532896 13 18412822490888796396
12553582 1 17328596527455768390
12716301 132 18118430494556622166
12788726 201 17755034321006875466
13004483 165 17621023692082601818
13140716 1 18265331711810526579
133893 2 17757800387361737263
136203 1 18122341538846679891
13681431 1 17475214813517398839
14178342 30 18263095357443458417
14223421 5 18119815712173380661
14787075 74 18059007410483110833
14955137 171 16612818293390235129
15042514 8 18191870243298376371
15230672 131 18336553742829025838
15309172 13 18334571335004030229
15375462 189 16746239661386124571
16945 1 18189346821136161487
19591789 44 18339081488566689726
20028762 73 18126859415885086127
20510252 161 18342460382562517065
20567600 347 18335985272802982995
20832881 197 17840602405037273646
20905425 154 17691973661035398244
21524375 3 18340764862475312309
21650355 55 17905040709574669826
21731228 192 18409729547373587569
22224240 67 18341335565525568481
22956985 138 17679297469115949147
23366157 5 17827650144897530309
23402539 116 18055341690134160479
23419403 2 17339895946202896207
23526113 38 17843147847327613974
23557571 272 18053388987727550460
23559900 14 17681007188575218437
23598288 3 17826810414340285606
23728640 28 18336818809996593378
257057 1 17329425563233053539
2748010 2 18194993874339435263
298252 57 17132106935823905988
3091708 16 9266996792822067763
352729 6 18190479318529476341
43471831 8 18336263440654810509
458136 41 18121523283352969697
5104073 3 17834409926066000753
5265222 85 18337686286743898046
58807428 26 18409167675599337001
6138700 20 17979079276259627022
633830 44 18130223748722968172
6442390 28 18411992359857745265
7364860 26 17979636732469029615
81228 2 18049710017013796053
84936 182 18125727777036305081
90316 7 17834405896320546306

>  <PUBCHEM_SHAPE_MULTIPOLES>
401.63
5.96
4.52
1.22
2.81
4.94
-0.05
-7.27
-1.09
-1.02
-0.73
0.48
0.41
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
862.922

>  <PUBCHEM_SHAPE_VOLUME>
219.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
