12163881
  -OEChem-05102415343D

 31 32  0     0  0  0  0  0  0999 V2000
    5.2567   -2.3901   -0.3399 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7607    0.3239    0.7201 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2134   -1.2399    0.3140 O   0  5  0  0  0  0  0  0  0  0  0  0
   -6.1721    0.9233    0.6847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0896   -0.0666   -0.7375 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6035    1.0845   -0.6780 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5968   -0.1491    0.3789 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.6409   -0.6583    0.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432    0.9166   -0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3669   -0.4405   -0.0698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4655   -0.0867   -0.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5861    0.4838    0.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    2.0435   -0.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1809   -2.0266    0.5589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0643    1.8391    0.1306 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.2877   -0.5220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1317    1.0937   -0.1177 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2050   -0.1277    0.0982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5451   -1.3081   -0.2434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4983    1.0732    0.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7307   -1.3162   -0.1112 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    3.0432   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4128   -2.8025    0.4704 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5774   -2.0765    1.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7549    2.6701    0.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6758   -2.2151   -0.7855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6134    2.0472   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2702   -0.8597   -1.2576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0632   -2.2620   -0.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9799    2.0118    0.4233 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073   -2.3205   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 31  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 28  1  0  0  0  0
  6  9  2  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 21  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 13 15  2  0  0  0  0
 13 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
 16 19  1  0  0  0  0
 16 26  1  0  0  0  0
 17 20  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 29  1  0  0  0  0
 20 30  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
12163881

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
5
3
6
1
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.68
10 -0.14
11 0.1
12 0.54
13 -0.14
14 0.42
15 -0.14
16 -0.15
17 -0.15
18 0.13
19 -0.15
2 -0.57
20 -0.15
21 0.15
22 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.15
3 -0.52
30 0.15
31 0.4
4 -0.52
5 -0.46
6 -0.49
7 0.91
8 -0.12
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 donor
1 6 acceptor
6 11 16 17 18 19 20 rings
6 8 9 10 12 13 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
00B99B2900000002

> <PUBCHEM_MMFF94_ENERGY>
67.4527

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.831

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18341894108668229912
11128504 68 8358255934513326451
12107183 9 17908144282780723248
12236239 1 18413671318418817537
12507560 40 18408318865360104229
12596602 18 18272371970905414787
13167372 99 18201443524007235177
13167823 11 18410571794771033627
13533116 47 18411419522557292730
13551218 46 18410293592944719351
13668630 136 13623526840267804688
13785724 45 17767694858125258382
14211702 104 18188218727240451115
14251764 18 18410290350270615656
14341114 176 18412827971398928154
15196674 1 18410291393509623869
15475509 84 17988923306768150504
17844677 252 18410579448455736460
1813 80 17095241410714635100
18222031 100 16515687740486100950
19050596 39 18339640148011241252
19141452 34 18408321120492241047
20645477 56 12463571790001081173
20645477 70 18333447643010759206
21065198 48 18413674608031794657
21267235 1 18410296891742931022
21859007 373 17970339322686146493
23402539 116 18202559601634854789
23559900 14 18409726291804129992
239999 70 18409732842436650678
26918003 58 18114181973279385369
3421961 26 18339920403945486770
3545911 37 18412825806820001900
4072396 5 17203610363153273997
4073 2 18114748260137845242
42 15 18334294283748448629
4214541 1 18410008819158851237
465052 167 18341054034461062270
5104073 3 18341338855269628587
5374978 207 18273215317513989705
542803 24 17275106154025839829
5758199 1 18339640174662409416
77779 3 18410572902988653572
9709674 26 18334577992324684298

> <PUBCHEM_SHAPE_MULTIPOLES>
373.17
14.99
2.01
0.75
8.76
0.39
-0.01
2.83
3.65
-2.3
-0.04
-0.03
0.01
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
797.261

> <PUBCHEM_SHAPE_VOLUME>
206.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$