61980
 OpenBabel05082101303D

 29 29  0  0  0  0  0  0  0  0999 V2000
    1.8925   -0.5478    0.3397 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    1.4148    1.5379 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4224   -1.4990    0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8114   -0.1556   -0.0416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0580    0.8938    0.2565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2791   -2.6048   -0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840    0.1147   -0.5450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3454    2.2133    0.0511 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3939    0.6452    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4872    1.4340   -0.7505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6179    2.4833   -0.4523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2610   -2.8185    1.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1073   -0.4971   -0.4160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8568   -1.0764   -1.7919 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4539   -1.6843    0.6302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7817   -2.5182   -1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556   -3.5037   -0.2116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8008   -0.6581   -0.8004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3190    3.0444    0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4773    1.6453   -1.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9316    3.5105   -0.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337   -2.9751    1.9506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9392   -1.9719    1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8719   -3.7061    0.8091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4823    0.5295   -0.5004 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8561   -1.0933    0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737   -1.0794   -2.3878 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805   -2.1020   -1.7162 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0936   -0.4962   -2.3209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61980

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
31
21
35
25
24
39
14
36
22
9
42
29
5
37
30
38
10
26
19
15
23
18
8
41
17
20
12
32
33
16
27
13
3
6
2
43
40
34
28
7
4
11

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 -0.15
11 -0.15
13 0.28
15 0.4
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
3 -0.87
4 0.1
5 0.09
6 0.37
7 -0.15
8 -0.15
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 cation
1 3 donor
6 4 5 7 8 10 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
0000F21C00000015

>  <PUBCHEM_MMFF94_ENERGY>
54.073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
116883 192 18195801002205949095
12346645 6 17040919235654230411
12423570 1 12648515727102685922
12524768 44 18200015365280810568
14817 1 12983421647664341414
15279308 132 18196361538070939936
16945 1 18334284358126519737
18380122 1 17983002646783596680
18534176 82 18339936921919858438
193761 8 17903344150491020981
20645476 183 17969793972943895774
20711985 344 18335135431581824851
20871998 184 17838034258895912568
20871998 22 17976543028655107675
21330990 113 17763229840246584515
22802520 49 18343302595505006308
23526113 38 17988641835911878142
23552423 10 17256239346505669381
23557571 272 18337965600850898588
23559900 14 18198619935862188142
2748010 2 18268702986228480471
3071541 37 17615118894003688349
57177213 63 17758679945082321213
576247 118 17828229879282873435
598444 67 18268723731157955535
7364860 26 17330287571927990011
81228 2 18263916791038679987

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.39
4.08
3.16
1.19
2.74
1.41
0.09
0.63
1.16
-2.67
-0.45
0.74
0.04
1.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
552.255

>  <PUBCHEM_SHAPE_VOLUME>
158.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
