9189
  -OEChem-05042415183D

 23 25  0     0  0  0  0  0  0999 V2000
    0.7247   -2.0166   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7189    0.3986    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7163    0.4009    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3928   -0.8405    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3812   -0.8484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5291    1.5619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5113    1.5744    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6237   -1.9950    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7971   -0.9060    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729   -0.8805   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9256    1.4918   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9042    1.5169    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    0.2573   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5365    0.2852   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0853    2.5543   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0567    2.5615    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0822   -2.9805    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3066   -1.8675    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2915   -1.8381   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5133    2.4052   -0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4878    2.4324    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6439    0.1995   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6206    0.2262   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  8  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  1  0  0  0  0
 10 14  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9189

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.15
16 0.15
17 0.15
18 0.15
19 0.15
20 0.15
21 0.15
22 0.15
23 0.15
5 0.31
6 -0.15
7 -0.15
8 0.16
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
6 1 2 3 4 5 8 rings
6 2 4 6 9 11 13 rings
6 3 5 7 10 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000023E500000001

> <PUBCHEM_MMFF94_ENERGY>
47.2475

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 16177070789026483171
10608611 8 18410571790439448357
10967382 1 18410575071778190021
11132069 177 18412537717277053472
11471102 20 18410851023717179989
12491281 212 18410584963098597937
13140716 1 18410012091775880809
13221675 6 18410575088958091687
13380535 76 18410572889945632491
13897977 150 18410290285682498005
14144814 61 18410011035272038912
14325111 11 18410575093253260353
15196674 1 18410855464423213541
15309172 13 18411708681441538035
15442244 35 18194964032958922794
15536298 74 18343582915388819366
15775835 57 18411142436963428773
16945 1 18410856555371423399
17844478 74 18260840336008292251
18186145 218 18271531913746032092
200 152 18130494293650897469
20510252 161 18271529796416858849
20645476 183 17823434857924626198
20871998 184 18127980912769598223
21267235 1 18410865360033372135
21501502 16 18410571790428450627
21524375 3 18410571790423448715
2334 1 18410293631177152421
23402539 116 18342164609349215996
23402655 69 18269824342935786605
23463225 33 18334854983333964674
23559900 14 18272655675877623180
238 59 15804078021364214941
25 1 18337673014176523557
2748010 2 18410295825900062125
335352 9 18122343475871584412
5104073 3 18410856559650379049
528886 8 18410851062118580632
53812653 166 18341609308980572504
54173680 148 18120657095676135290
63268167 104 18340491053925515289
69090 78 18343015618743923791
7364860 26 18198062478100982014
8809292 202 18261117382473099475
9709674 26 18340773727341026478

> <PUBCHEM_SHAPE_MULTIPOLES>
283.13
5.55
2.06
0.61
0.05
0.27
0
-1.39
0
-0.02
0
0
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
641.988

> <PUBCHEM_SHAPE_VOLUME>
147.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$