9649
 OpenBabel05082101303D

 55 61  0  0  1  0  0  0  0  0999 V2000
    3.9741   -1.8888   -0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994   -3.6994    0.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6856    1.6540    0.0853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0181   -1.0935    0.1600 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6099    2.7960    0.4555 N   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1654   -1.4705   -0.3643 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2462    0.8596   -0.1170 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6802   -0.4070   -0.8792 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9549    2.1133   -0.7032 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1587   -0.6774   -1.0031 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9587    0.6378   -1.1230 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0364    1.7267   -1.7418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5585    0.9141    1.3982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2453    0.5568   -0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8635    2.3760    1.6421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5681   -1.7070    0.0401 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5109    1.1271    0.1938 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0662    2.5282    0.5808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4262   -0.8591   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7610   -2.9873   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2411   -2.7671   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3273    1.4099   -0.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3082    0.3835    0.9850 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7261   -1.0641    0.8251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6721   -1.4316   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5969    0.8353   -0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7654   -0.5643    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3247    2.0168   -1.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4962   -1.3179    1.4833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3368   -0.3019   -1.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2290    2.7993   -1.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3075   -1.1669   -1.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8032    0.4827   -1.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6186    2.6086   -2.0406 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5742    1.3628   -2.6678 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4225    0.3118    1.6741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2620    0.5891    2.0493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0674    2.9533    1.7010 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.5422    2.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3198   -1.4106    1.0640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4073    2.7897    1.5907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5900    3.2378   -0.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0591   -3.7646    0.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9769   -3.3791   -1.2478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1950    2.4859   -0.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6764    0.8420    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7738   -1.1013    0.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6738   -1.5451    1.8094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8145   -2.5056   -0.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6972    1.1285   -1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6336    2.5677   -1.7811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1734    2.6645   -0.8989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5395   -0.3784    2.0433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8572   -2.0371    2.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5062   -1.7317    1.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 24  1  0  0  0  0
  2 21  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 27  1  0  0  0  0
  4 29  1  0  0  0  0
  5  9  1  0  0  0  0
  5 15  1  1  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  6  0  0  0
  8 10  1  0  0  0  0
  8 30  1  6  0  0  0
  9 12  1  0  0  0  0
  9 31  1  6  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  6  0  0  0
 11 12  1  0  0  0  0
 11 17  1  0  0  0  0
 11 33  1  6  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 19  1  0  0  0  0
 14 22  2  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 20  1  0  0  0  0
 16 40  1  1  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 25  2  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 27  2  0  0  0  0
 28 50  1  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
9649

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.56
11 0.14
14 -0.14
15 0.27
16 0.28
17 -0.28
18 0.41
19 0.12
2 -0.57
20 0.06
21 0.57
22 -0.15
23 -0.29
24 0.42
25 -0.15
26 0.08
27 0.08
28 0.28
29 0.28
3 -0.36
4 -0.36
45 0.15
46 0.15
49 0.15
5 -0.81
6 -0.48
7 0.14
8 0.3
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
5 5 7 9 13 15 rings
5 6 7 8 14 19 rings
6 14 19 22 25 26 27 rings
6 5 9 11 12 17 18 rings
6 6 8 10 16 20 21 rings
6 7 8 9 10 11 12 rings
7 1 10 11 16 17 23 24 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
29

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
000025B100000001

>  <PUBCHEM_MMFF94_ENERGY>
160.6998

>  <PUBCHEM_FEATURE_SELFOVERLAP>
63.024

>  <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 18121517987653201213
10411042 1 17475232401657298791
10675989 125 18342455894095515305
10863032 1 18194394722665507104
10948715 1 18125718131125405008
10967382 1 18411702122952688854
1100329 8 18411976949610519842
11112241 14 16843006936627632728
11370993 70 18411414055058734533
11578080 2 16627423582708976522
11963148 33 17901106635802613427
12011746 2 18343303631277836116
12035758 1 18340761637155528546
12422481 6 18191001483441871648
12592029 89 18410581716303827779
12788726 201 17775295958418101648
13140716 1 18123471574970838138
13224815 77 18343023311352078253
13583140 156 18342450452998938509
14787075 74 18059286668781462370
14790565 3 17832424568468943036
14955137 171 18341052913189813026
15196674 1 18410012126204171175
1601671 61 18338514144998621280
16728300 4 17029909340790145042
16945 1 18265901452539792196
17349148 13 17703795829243041257
1813 80 17312816066201841396
19591789 44 18411136982692683407
19784866 9 18411699842240515769
20028762 73 18201718500556626087
20642791 178 18261125036278816381
20691752 17 18192416683391990399
20715895 44 18191862328106322613
20905425 154 18269843008140721580
21033648 29 18341034298511402336
21267235 1 18411146818415847614
22393880 68 18342183271325021805
23558518 356 18117834627842170299
23559900 14 18339358565486073357
335352 9 18338795606995491470
338550 245 18335702779713437815
350125 39 18410015459663152239
3886686 26 16170848686594820450
392239 28 18059845160949357738
460360 51 18269291079421807665
484985 159 15078711526424675378
508706 21 17895742999169943069
5104073 3 18408890624813507553
5265222 85 17904773520514267492
6443956 14 18339080367928235692
70251023 43 17552928321323773791
8509985 295 18411692171508345168

>  <PUBCHEM_SHAPE_MULTIPOLES>
563.37
9.41
3.47
1.23
10.19
1.28
0.08
-0.46
1.47
-0.86
0.15
-0.22
-0.51
0.93

>  <PUBCHEM_SHAPE_SELFOVERLAP>
1279.001

>  <PUBCHEM_SHAPE_VOLUME>
289.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
