646999
  -OEChem-05142400233D

 29 31  0     0  0  0  0  0  0999 V2000
   -0.5662   -1.7466    0.3603 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1368    0.3188   -0.1462 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -1.7946    0.3842 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8891   -0.6531    0.1371 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2981   -0.1873   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    1.0805    0.2557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8834   -0.4693    0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683   -1.2080   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    1.3276    0.1691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1738   -0.5396    0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8970    2.1991    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5395   -0.1103   -0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5384   -0.9606   -0.5117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384    0.3070   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8552    1.2040   -0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5825   -0.9925    0.2097 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1880    1.5913   -0.4252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1585    0.6335   -0.1792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8083   -2.2039   -0.6720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5758    2.3094    0.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2744    2.5265   -0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4705    3.0723    1.0024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2659    1.9069    1.5162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2160   -1.7544   -0.8125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1051    0.4996   -0.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0853    1.9473   -0.5319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4201   -2.0350    0.4666 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4588    2.6106   -0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2127    0.8848   -0.2320 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 10  2  0  0  0  0
  4 16  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 19  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  2  0  0  0  0
 13 14  2  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
646999

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
7
10
11
8
1
12
5
2
9
4
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.02
10 0.46
11 0.14
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 0.16
17 -0.15
18 0.16
19 0.15
2 -0.57
20 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.41
4 -0.62
5 0.05
6 -0.14
7 0.43
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 4 acceptor
3 2 3 10 cation
5 1 2 3 7 10 rings
6 4 12 15 16 17 18 rings
6 5 6 8 9 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0009DF5700000003

> <PUBCHEM_MMFF94_ENERGY>
43.6551

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411417285001157341
12107183 9 17689997834529810522
12236239 1 18408039606997610919
12916748 109 18411426106821259114
13167823 11 18411416202584879318
13533116 47 16878213165398858499
13583140 156 16443065044869253649
13897977 58 18342460339876438541
14251764 18 18333445448931122730
14528608 73 18410012169412333148
15196674 1 18410575088958358028
17802600 8 18412259532324737560
17834072 33 18411698807116506654
18186145 218 18261107457130524566
200 152 18412822499789934711
20300324 65 18202001045031920361
20645477 70 18272092648134970350
21033648 29 16588289618549763996
21267235 1 18411145735640860351
21524375 3 18409167705695827794
21652331 79 18408604755563253317
22854114 59 17967813842527584340
23402539 116 18343014506167929351
23402655 69 18342455936996708254
23557571 272 17704360961034619589
23559900 14 18271523199732272304
245318 6 17027422618955215196
34797466 226 17203334463128860300
351380 180 18413107273106583628
3545911 37 18409732858845892852
4214541 1 18411699872184097364
474 4 17967818279461052532
4990 188 18059862757298279302
5104073 3 18409167718395834930
542803 24 18186239536835778268
59755656 520 17676204688640282923
633830 44 18407758123109621718
69090 78 18410009957467505542
7495541 125 17346030177339949602
77779 3 18411982455299222206
9709674 26 18340776978694702982

> <PUBCHEM_SHAPE_MULTIPOLES>
349.62
11.35
1.84
0.69
3.5
0.33
-0.01
1.76
-1.26
-0.36
0.19
-0.08
0.05
-0.8

> <PUBCHEM_SHAPE_SELFOVERLAP>
774.972

> <PUBCHEM_SHAPE_VOLUME>
188.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$