4421
 OpenBabel05082101303D

 29 30  0  0  0  0  0  0  0  0999 V2000
    1.4951   -2.3092    0.2957 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7878   -1.2558   -0.4625 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    0.8683    0.3744 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0477    1.4070   -0.2906 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2996    0.5281   -0.1940 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9555    0.3263   -0.1422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4387   -0.9650    0.0607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6375    2.7235   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3128    1.1839   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -0.0024   -0.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0282   -1.1910    0.1182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3096   -2.0467    0.2101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1185   -0.5387   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8817    3.4301    0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -1.8322    0.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3637   -0.0598   -0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5843   -0.2663   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0460    3.3400   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5632    2.6800   -1.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8901    2.0940   -0.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9386   -3.0553    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5876    2.8735    1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0492    3.5421    1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2958    4.4282    0.6511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703   -2.6597    0.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0391   -0.8227   -0.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0675   -0.5583    0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796    0.7988   -0.2731 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660   -1.3289   -0.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 29  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
4421

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.57
10 0.03
11 0.47
12 -0.15
13 0.17
15 -0.15
16 0.71
17 0.14
2 -0.65
20 0.15
21 0.15
25 0.15
29 0.5
3 -0.57
4 -0.57
5 -0.62
6 0.41
7 0.09
8 0.37
9 -0.05

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 16 anion
6 4 6 7 9 10 11 rings
6 5 6 7 12 13 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0000114500000002

>  <PUBCHEM_MMFF94_ENERGY>
46.1515

>  <PUBCHEM_FEATURE_SELFOVERLAP>
40.684

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 18268714917943125313
108231 29 18265336281624087651
10967382 1 18409448123904679902
11132069 177 18336542806491504946
11471102 20 18408880758936050447
11680986 33 18050002500292529209
12032990 46 18408891766736893279
12382932 28 18410575101964430003
12954195 1 18055087475504372326
13027679 85 18410572924790778101
13132413 78 18339927112156752677
13140716 1 18265050404495854752
13221675 6 18335701662953472707
14115302 16 18040725791470783807
14178342 30 18120924019894088344
15196674 1 18336828683799306855
15536298 74 18342176674208054550
16945 1 18408887304312988238
193761 8 17905325130730159903
200 152 18130782421616715855
20510252 161 18341328903392982176
20588541 1 18335138713126535063
21029758 11 18340761624486890757
21267235 1 18408895030933319115
21501502 16 18048316648277317690
221490 88 17975135662815370835
2334 1 18048882084800343644
23402539 116 18343292686936612807
23419403 2 15827397997316364783
23463225 33 18334294309644787894
23557571 272 18342183241376392460
23558518 356 18046916969616456259
23559900 14 18411417341552695716
2748010 2 18193273220177213748
3071541 158 18116430525902882549
34934 24 18410003364545091007
350125 39 18049727312841900272
353137 74 18261105219130679849
5104073 3 18409448119631143867
528886 8 18409724101334048179
537710 114 18334582381475098036
53812653 166 18411415154517660347
7364860 26 17836084846328522697
7832392 63 18340764948781073767
81228 2 18263940868303906152
8809292 202 18114748234373426387

>  <PUBCHEM_SHAPE_MULTIPOLES>
322.28
6.15
3.02
0.69
0.51
2.33
0.03
-1.91
-0.15
-0.56
0.47
-0.02
0.18
0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
693.362

>  <PUBCHEM_SHAPE_VOLUME>
176.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
