70192136
  -OEChem-04232409443D

 24 27  0     0  0  0  0  0  0999 V2000
   -0.5937   -0.7503   -0.2253 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6268   -0.7565    0.2419 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3717   -1.3296    1.5054 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3347   -1.3023   -1.5029 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6627    0.9399   -1.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9322    0.2151   -0.4755 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9982    1.5508    1.3396 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0161    1.2420   -0.5833 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6326    0.0221    0.2099 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698    0.0180   -0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7419   -0.3527    0.6157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -0.3387   -0.5986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0627   -1.5268   -1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0978   -1.5489    1.2551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811    0.9804    1.1933 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9501    0.2982    0.3863 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8850    1.5004   -1.2832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9846    1.1389    0.5081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4365   -2.2351   -1.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4725   -2.2642    1.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9896    1.3054    1.8539 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8584    0.0988    0.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742    2.2613   -2.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9477    1.6168    0.6526 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  2  0  0  0  0
  5 10  2  0  0  0  0
  5 17  1  0  0  0  0
  6 12  2  0  0  0  0
  6 18  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  2  0  0  0  0
  8 16  1  0  0  0  0
  8 17  2  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 16  2  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70192136

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
3
6
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.3
10 0.11
11 0.23
12 0.48
13 0.04
14 0.04
15 0.16
16 0.16
17 0.47
18 0.47
19 0.15
2 0.3
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.57
4 -0.57
5 -0.57
6 -0.57
7 -0.62
8 -0.62
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
3 1 4 13 cation
3 2 3 14 cation
3 2 5 10 cation
3 4 6 12 cation
3 5 8 17 cation
3 6 7 18 cation
5 1 4 9 12 13 rings
5 2 3 10 11 14 rings
6 5 8 10 11 16 17 rings
6 6 7 9 12 15 18 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>
042F0C0800000001

> <PUBCHEM_MMFF94_ENERGY>
30.9374

> <PUBCHEM_FEATURE_SELFOVERLAP>
52.015

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 15791731905668515586
10498660 4 17703791362793889721
11471102 22 17095239198716617674
11578080 2 17834347428825588432
11640471 11 18410858758673796016
12236239 1 18411414007740163186
12390115 104 17172391011185156684
12633257 1 15791737429044561168
12670545 47 16153716435248122995
12788726 201 18196360644861154471
13538477 17 18343010116838199855
13764800 53 17917437518794911595
14739800 52 17844505877828068536
15219456 202 16298379149970686478
15309172 13 17530964704621973522
15342168 16 17604442910511387588
15669948 3 18060408140798731463
15775835 57 18410857663457226480
16752209 62 17917135183188528567
16945 1 17676480640758068178
17357990 137 18340493274502728334
1813 80 17903072240602073322
18186145 218 18040715892135454302
18219364 16 17095798914580712310
19868273 293 17846781814481873143
20279233 1 15574712482664172331
204376 136 17531534294895326232
20645476 183 18413105082821047015
20715895 44 17688017623317443453
21756936 100 18045807790613623492
22854114 59 17168147853261476361
23048698 100 18261106348933951595
23402539 116 17346307189851037732
23526113 38 15410905037076875838
23557571 272 16916211325118954867
23559900 14 16988847164290484062
2748010 2 17200203118911983331
3472631 163 18060420226726432761
4340502 62 17749400260807874467
474 4 18114746048535609964
633830 44 18188218688437097580
77492 1 18410846664040589746
8272917 22 18041561308981544035
88987 49 17703778224034944779
9981440 41 17476069607142876616

> <PUBCHEM_SHAPE_MULTIPOLES>
330.58
7.26
1.62
1.43
0.07
0.05
-0.01
-3.01
0.07
-0.07
-0.01
0.05
0.14
-1.86

> <PUBCHEM_SHAPE_SELFOVERLAP>
760.134

> <PUBCHEM_SHAPE_VOLUME>
167.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$