6971
  -OEChem-04262405193D

 22 22  0     0  0  0  0  0  0999 V2000
   -2.5012   -2.0569    0.5530 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0326    1.0917    0.0711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5525   -2.4998   -0.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658   -0.4675    0.0224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1199    0.3326   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1532   -0.2365   -0.0392 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2637    1.7201   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2824    0.5820   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8654    2.5385   -0.0292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1384    1.9695   -0.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6036   -0.0574    0.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3392   -1.6822   -0.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5466   -1.2342    0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2098    2.2408    0.0241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2877    0.1710   -0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1073   -1.4718    0.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7550    3.6192   -0.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0172    2.6071   -0.0887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3781   -1.8253    0.9831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5812   -0.8802    0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3814   -1.8597   -0.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -3.0308    0.5446 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 22  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 13  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6971

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
10 -0.15
11 0.57
12 0.63
13 0.06
14 0.15
15 0.15
16 0.37
17 0.15
18 0.15
2 -0.57
22 0.5
3 -0.57
4 -0.55
5 0.12
6 0.09
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 donor
3 1 3 12 anion
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
3

> <PUBCHEM_CONFORMER_ID>
00001B3B00000001

> <PUBCHEM_MMFF94_ENERGY>
41.5978

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 17978791207752989108
12716758 59 18339917121899084048
13024252 1 14562823101079747805
13380535 76 18123746452772079199
15669948 3 18409727353135747214
16945 1 18265335014598334984
193761 8 18122342647317968421
20510252 161 18200591376351469096
20645476 183 17896905178222286486
20711985 365 18410011031240783142
20871998 184 18343586260783364255
20871998 22 18194410119521980539
2334 1 18338797934967959692
23402539 116 18270103622582731269
23526114 1 17185594057667678564
23552423 10 18188492513718701804
23559900 14 18127411147642074910
2748010 2 18411979199666493645
54173680 148 18409450288610577067
5706482 22 18122894344145344403
6333449 129 18411696565185957872
7364860 26 17476360981543644761
81228 2 18337381729579093441

> <PUBCHEM_SHAPE_MULTIPOLES>
244.94
4.45
2.79
0.62
4.36
0.67
0
0.01
-0.23
-1.65
0.04
-0.06
0.06
0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.259

> <PUBCHEM_SHAPE_VOLUME>
137.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$