6926661
  -OEChem-04182420413D

 32 34  0     0  0  0  0  0  0999 V2000
   -0.7683    2.1816   -0.2781 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0384   -0.9146    0.0675 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.3926    0.0580    0.1262 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015   -0.2039    0.0987 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8890    1.9500   -0.2904 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9153   -1.8079   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7755    0.5220   -0.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6481   -1.3681    0.3716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4981    0.9620    0.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003    0.5197    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0760    0.6476   -0.0773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4080    0.1025   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6065   -1.2624   -0.2261 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4932    0.9421    0.2109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -1.7905   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7834    0.4141    0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9852   -0.9522    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9021   -1.2117   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2195   -1.0275    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -1.7301   -1.4342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1994   -2.8289   -0.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6436    1.0889    0.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6964    0.6108   -1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -1.5390    1.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8194   -1.9893    0.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3279    2.0034    0.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6448    0.9517    1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7791   -1.9396   -0.4222 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725    2.0098    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0544   -2.8540   -0.3346 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    1.0661    0.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9898   -1.3632    0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  CHG  1   2   1
M  END
> <PUBCHEM_COMPOUND_CID>
6926661

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 0.18
10 0.46
11 0.46
12 0.05
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.45
19 0.45
2 -0.91
28 0.15
29 0.15
3 -0.82
30 0.15
31 0.15
32 0.15
4 -0.57
5 -0.51
6 0.5
7 0.5
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 cation
1 2 donor
3 3 4 10 cation
3 4 5 11 cation
5 1 4 5 10 11 rings
6 12 13 14 15 16 17 rings
6 2 3 6 7 8 9 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>
0069B14500000001

> <PUBCHEM_MMFF94_ENERGY>
39.4704

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.751

> <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18408886252325666476
12032990 46 18410013217379182252
12107183 9 17623016689861664882
12555020 224 18409720777878791319
12596602 18 16200146633851863642
13167823 11 18413669119021405255
13288520 33 18411139125617321301
13544653 18 18408891745298720296
13583140 156 15482100566674761787
13862211 1 18407754837343517651
14115302 16 17458636639287140918
14251764 18 18273501182875347457
14252887 29 17846226535809580054
15196674 1 18410856563966678210
15352361 1 18410292518769962823
15375358 24 18410013234258514034
17492 89 18121781892267110067
17834072 33 18412545444012909188
17834072 8 18187357715198408077
1813 80 17603308150060594124
18186145 218 15864075407110691077
19141452 34 18412546505249541975
200 152 18201718461726722633
20261772 1 17989202668362150446
20281475 54 18410298012123201548
20374829 77 18334572425746044051
20645477 70 18261955249040644862
21250096 35 18342457045156299307
21267235 1 18410302410180145155
21673915 165 18413107255868809098
221490 88 18118129292874151403
22485316 2 18411135831303558634
23402539 116 18335414655947764374
23557571 272 18270404884690227716
23559900 14 18341325664913846456
239999 70 18201726146135703302
26918003 58 18272649030602750272
2871803 45 18261391118367076930
3004659 81 18186520995144394078
335352 9 18410011014641442373
33824 294 18410572873467539322
42 15 18341896285578189585
4214541 1 18412263904754243801
4921388 177 16226057742373441587
5104073 3 18413389830161599400
5283173 99 18115577145987349413
5374978 207 18410286996059335400
542803 24 13623530142902339518
559249 180 18336261250348343531
76465 3 18187920617817914586
77779 3 18413109450512350616
83771 10 18410292497543228076
9709674 26 18190745426060876603

> <PUBCHEM_SHAPE_MULTIPOLES>
333.78
11.22
2.02
0.66
0.8
0.12
0
-4.1
-0.31
0.32
0.19
0.05
0.01
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
701.42

> <PUBCHEM_SHAPE_VOLUME>
189.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$