30487
 OpenBabel05082101303D

 31 32  0  0  1  0  0  0  0  0999 V2000
    0.8214   -1.5141   -0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7048    0.4771    0.4973 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2414    0.6647    0.6449 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4467   -0.1279   -0.4285 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0206   -0.9580    0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2173   -1.6935   -0.6227 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8476    2.1474    0.6930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0543   -0.0781   -0.2232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3045    1.2006   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818   -1.0474    0.5579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8044    0.9363   -0.8158 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0630   -1.0018    0.7470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1857    0.9819   -0.6266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8150    0.0128    0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9870    0.2488    1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6641    0.2492   -1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7872   -1.3895    1.4254 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0946   -1.1165    0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4720   -1.3674   -1.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4244   -2.7670   -0.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    2.7032    1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923    2.6172   -0.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1665    2.2740    1.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604    0.9468   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    0.9928   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2221    2.2830   -0.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1204   -1.8396    1.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3280    1.6951   -1.4307 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5529   -1.7539    1.3585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7713    1.7714   -1.0885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8904    0.0487    0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  1  0  0  0
  4  8  1  0  0  0  0
  4 16  1  6  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  2  0  0  0  0
 11 28  1  0  0  0  0
 12 14  2  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30487

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
2 -0.81
27 0.15
28 0.15
29 0.15
3 0.27
30 0.15
31 0.15
4 0.42
5 0.27
6 0.28
8 -0.14
9 0.27

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 cation
6 1 2 3 4 5 6 rings
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
0000771700000004

>  <PUBCHEM_MMFF94_ENERGY>
37.386

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18338509738446610840
10219947 1 18131630071433920390
104564 63 17702678639535513816
10465860 250 18263070033936272066
10608611 8 18335134280694015901
107287 299 18343308084446973398
10980938 120 18343864433062027886
11031198 65 18342740727793757508
11471102 20 18342735208697510877
124424 183 18335127657695962499
12654215 9 18341045238156776788
12932764 1 18060133284213389717
13296908 3 18408606937517227531
13380535 21 18340494451266044143
13581323 91 17385441016386283987
14144814 61 18201721747308210425
14325111 11 18334574642080959589
14648413 74 18336822103935958721
15219456 202 18408604751405020311
15309172 13 18060702805503963575
15653759 3 18186519899605798441
15775835 57 18272370931291038182
16945 1 18059851783319240584
17844478 74 18333736810131485177
18175812 5 18333449833053774799
18186145 218 18188772725863945869
19049666 15 18264483975703306361
200 152 17917699228574608751
20201158 50 18411134697569563459
20279233 1 18335137575007674359
20528008 55 18334289881823591103
20645464 45 18334010580126699411
20645477 70 18270676468156860751
21501502 16 18408881875616939303
21639500 275 18130492132781362733
22721475 48 18409169900418704849
23557571 272 17603584114615466973
23559900 14 18190737540653999170
2748010 2 18270394967325566724
474 4 16198717316211997738
53812653 166 18342454897857475560
69090 78 18411693293038251815
7364860 26 18044383948340310197
74978 22 17274535546061158365
77492 1 16487251062920209359
81228 2 17695074292716282808
8809292 202 18260833669929197355

>  <PUBCHEM_SHAPE_MULTIPOLES>
277.26
6.15
1.8
0.93
1.63
0.19
0
-0.03
0.02
-0.82
-0.05
0.01
0.08
0.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
574.548

>  <PUBCHEM_SHAPE_VOLUME>
158.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
