388029
  -OEChem-04262413273D

 31 34  0     0  0  0  0  0  0999 V2000
   -1.4558   -1.7772   -0.0017 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    0.9925   -0.0022 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420    0.2781    0.0041 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4498    1.6571    0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3389    0.1438   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1956   -1.2360   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7312    0.4404   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4076   -0.7814   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1630   -0.9570    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0643   -1.8254   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9380    0.4389   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845    1.6319   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043   -0.8708    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5297    0.3239    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8819    1.5573    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4730   -1.4632    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0491    1.2758   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520    0.7715    0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5648   -0.6002    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6595   -2.7671   -0.0017 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1793   -2.9045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9927    2.6005   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3000   -1.8367    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4557    2.4814    0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6524   -2.5364    0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8987    2.3553   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711   -1.0101    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4761    1.1369    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4190   -0.6137    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3935    1.2934    0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2944    2.6564   -0.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  1  0  0  0  0
  4 30  1  0  0  0  0
  4 31  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 21  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 16 19  2  0  0  0  0
 16 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
388029

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 0.03
10 -0.15
11 0.31
12 -0.15
13 -0.15
14 0.1
15 -0.15
16 -0.15
17 -0.15
18 0.1
19 -0.15
2 -0.57
20 0.27
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.4
29 0.4
3 -0.9
30 0.4
31 0.4
4 -0.9
5 0.26
6 -0.15
8 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 cation
1 1 donor
1 2 acceptor
1 3 cation
1 3 donor
1 4 cation
1 4 donor
5 1 5 6 7 8 rings
6 2 5 6 9 10 11 rings
6 7 8 12 13 14 15 rings
6 9 11 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
58

> <PUBCHEM_CONFORMER_ID>
0005EBBD00000001

> <PUBCHEM_MMFF94_ENERGY>
70.0663

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.054

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 18188206611031798392
10411042 1 17329992391701023687
10608611 8 18410572868528694868
11471102 20 18411980248002556126
11578080 2 13828482378975073881
12107183 9 17689997830044997681
12236239 1 18060419101808172925
12390115 104 18129116545336220609
12403259 415 18188206503198491653
12916748 109 18410860949180924593
13081056 2 18410575058935583708
14341114 176 18335146383911583147
15196674 1 18410856542459926886
15536298 74 18341613689973847278
17834072 33 18343580750319074999
1813 80 16732986405653886628
18186145 218 18113897126690232190
18522853 276 18412263926118167561
200 152 18060697286855772083
20510252 161 18343303622086956729
20645477 56 18409447020098240728
20645477 70 18271808965254821678
21267235 1 18339088102811148143
21652331 79 18409166601804836693
23402539 116 18341887515745575463
23402655 69 18272650142788289822
23559900 14 18272085045916060816
245318 6 16882181539646840876
296302 2 18412265038335329662
3004659 81 18335706006072607998
335352 9 18410856551989092558
34797466 226 17417818373918060788
34934 24 18411132567276438038
350125 39 18410576210166576249
3545911 37 18410857668010507236
4214541 1 18410855434506310917
4340502 62 16950286191618401099
474 4 17822015354132537012
495365 180 17418081157750617114
4990 188 18060707165069621662
5104073 3 18408887308565803899
542803 24 17275388694291421209
69090 78 18341891892016829287
7364860 26 18268711606592360134
77779 3 18410856542481058370
9709674 26 18412269436450958334

> <PUBCHEM_SHAPE_MULTIPOLES>
371.09
10.98
1.86
0.6
1.38
0.07
0
-3.34
0.01
-0.59
0
-0.01
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
856.668

> <PUBCHEM_SHAPE_VOLUME>
192

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$