604690
  -OEChem-04252409523D

 42 43  0     0  0  0  0  0  0999 V2000
    1.2431    1.1976   -0.2077 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653   -0.1589   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2016   -0.9838   -1.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2517   -0.8164    1.1762 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8314   -2.4660   -1.2225 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9230   -2.3089    1.2974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3635   -3.0886    0.0634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8686   -0.0099   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7034    1.1317   -0.1949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7585    2.0392    0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4881    0.6135   -1.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6235   -0.5004    0.9333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3166    2.5150   -0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7518    2.1946    0.8302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8763    0.7482   -1.2241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0118   -0.3657    0.9154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6381    0.2586   -0.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2903   -1.0059   -1.3914 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8340   -0.5826   -2.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9195   -0.3290    2.0990 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3425   -0.8212    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -3.0023   -2.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2571   -2.5867   -1.2708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1319   -2.5217    1.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456   -2.7142    2.1734 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0255   -4.1283    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4597   -3.1162    0.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1543    0.7389    0.7179 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1158    0.5981   -1.0510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0839    1.7271    1.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1462    3.0571    0.7607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9160    0.9964   -2.0472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2056   -0.9147    1.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8585    3.0841   -1.1479 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2504    3.0996    0.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.4244   -0.5613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1698    2.5413   -0.1148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3422    1.6263    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8864    3.1582    1.3645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3641    1.2343   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6045   -0.7282    1.7503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7185    0.3678   -0.1750 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 10  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  2  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 17 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
604690

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.81
10 0.27
11 -0.15
12 -0.15
15 -0.15
16 -0.15
17 -0.15
2 0.41
32 0.15
33 0.15
40 0.15
41 0.15
42 0.15
8 -0.14
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 cation
6 2 3 4 5 6 7 rings
6 8 11 12 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00093A1200000001

> <PUBCHEM_MMFF94_ENERGY>
94.5718

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18408880767546811198
10863032 1 17458333165356129984
10922049 32 18263650717804162684
10948715 1 18263363749221577332
11578080 2 16954220085345515660
12138202 97 18051704531502337716
12326174 3 18411980230464068766
12423570 1 11574043123012344358
12730499 353 18409445921488537229
13464514 151 18262518061566065164
13681431 1 18196644090957834878
14817 1 13674825938310020326
15001771 113 17903640683248128907
15163728 17 17604451629506372292
15219456 202 18113333107194872053
15309172 13 18267025140090487025
15490181 7 17977648033440378320
15775835 57 18265329693165536325
16945 1 18341342093247811614
18186145 218 18340497775903261548
20361792 2 17911795778361487175
20600515 1 17613124426675144707
20645476 183 17970914598973991708
20645477 70 18410846634772397607
20711985 344 16969698893660971154
21524375 3 18194116545643203636
22802520 49 17969781878611428413
23227448 37 17467360353848246060
23388829 49 18056458596141783158
23419403 2 17619123577176267798
23557571 272 17022908943396811837
23559900 14 17323219430418198618
238 59 18121751037147612069
25 1 18271251628422716276
2748010 2 18194418894224367362
298252 57 17703232956683310628
3060560 45 18201711916228485325
34934 24 17620215138898303932
528886 8 17846223318425517852
568465 68 18047214091464936409
5845 1 16109789086023869978
589210 1 18124607374719477112
7364860 26 18337389335908132630
74978 22 18120094975093915969
81228 2 17188682048901154120
81539 233 18335135418686029341

> <PUBCHEM_SHAPE_MULTIPOLES>
344.87
4.41
3.1
1.37
2.42
0.94
-0.07
-1.95
-0.51
-2.93
0.23
0.18
0.34
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
718.269

> <PUBCHEM_SHAPE_VOLUME>
194.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$