132317207
  -OEChem-06192423283D

 23 24  0     0  0  0  0  0  0999 V2000
   -2.9296   -1.4381   -0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9884   -0.1781    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2352    1.5062   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0813   -1.3353    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2488    1.0974    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2732   -0.7207   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1871    0.6674   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166   -1.3167    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.3471   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6357   -0.4867    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4449    0.8960    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1772    0.8828    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5072    0.7730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2680   -1.9314   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2677   -1.9307    0.8993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4994    1.6625    0.9023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5000    1.6628   -0.9019 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260   -2.3953    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6360   -0.9061    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2974    1.5681    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7176    1.8623    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1200    1.6690    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0295   -0.1771   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8 10  2  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132317207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
4
5
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 0.16
12 -0.14
13 -0.3
18 0.15
19 0.15
2 -0.66
20 0.15
21 0.15
22 0.15
23 0.15
3 -0.62
4 0.44
5 0.44
6 -0.14
7 0.17
8 -0.15
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 13 hydrophobe
1 3 acceptor
5 2 4 5 6 7 rings
6 3 6 7 8 10 11 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>
07E3001700000001

> <PUBCHEM_MMFF94_ENERGY>
35.8052

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.467

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18411696552195405344
10219947 1 18411703162139446156
10608611 8 18410008870635070745
11062470 55 18410856542465201641
11132069 177 18411976962051874960
11401426 45 18342451543577486704
11471102 20 18410852140224008636
12032990 46 18410581699113428174
12932764 1 17313374613328292355
13380535 76 18412263913476157599
13571099 22 18272937089722211958
13922767 16 18341608200820987792
14144814 61 18412263934560266267
14325111 11 18410575119059779521
14415576 193 18409452492028987900
14897335 6 18412542111392483615
15196674 1 18410856585552115586
15219456 202 18409169926104080179
15442244 35 18124316004063704864
15536298 74 18343301466118498496
15775835 57 18411703196631118349
16945 1 18338797797523854854
18186145 218 18186798071599872534
200 152 17917988369355786023
20201158 50 18411419475254811883
20645477 70 18342175518635245815
20871998 22 18053663573677016542
21267235 1 18411428284285554955
21501502 16 18337388352318443399
23402539 116 18201992240174838548
23402655 69 18342455928470330589
23463225 33 18409448068080563612
23559900 14 18342457024483582314
2748010 2 18338520836447048086
3312278 4 18413111675384524883
449060 62 18411984658970924812
5104073 3 18410011060967912538
528886 8 18411695482716899995
53812653 166 18413384354273663496
69090 78 18412821378924945703
7364860 26 18269554944906192246
8809292 202 18260554415487489019

> <PUBCHEM_SHAPE_MULTIPOLES>
251.7
7.24
1.53
0.6
4.07
0.1
0
-1.07
0
-0.27
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
537.108

> <PUBCHEM_SHAPE_VOLUME>
139.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
