2777760
  -OEChem-04252413443D

 31 33  0     0  0  0  0  0  0999 V2000
   -0.7326   -2.2071    0.3304 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4055   -0.0768    0.0503 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0530    0.9305   -0.3027 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0047    0.1940   -0.0039 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9227   -1.9638    0.2871 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6257    1.3628   -0.1442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4646   -0.9564   -0.4561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0249    1.7583    0.3262 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8343   -0.4774    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0858   -0.5396    0.1040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0934   -0.6543    0.1059 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4193   -0.0984    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6170    1.2613    0.2536 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -0.9231   -0.2822 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9017    1.7991    0.1751 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7836   -0.3852   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850    0.9759   -0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4982    1.6095   -1.2059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8929    1.9491    0.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3577   -1.9907   -0.1146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322   -0.9664   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0947    1.6747    1.4181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063    2.8086    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6143   -1.0801   -0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9302   -0.6286    1.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9703    1.2165    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7938    1.9269    0.5010 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3783   -1.9863   -0.4743 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0591    2.8587    0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6272   -1.0256   -0.6016 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9852    1.3947   -0.1931 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 10  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  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 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  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 27  1  0  0  0  0
 14 16  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  2  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2777760

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
5
7
6
2
4
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
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
2 -0.82
26 0.36
27 0.15
28 0.15
29 0.15
3 -0.9
30 0.15
31 0.15
4 -0.57
5 -0.51
6 0.37
7 0.37
8 0.27
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 cation
1 3 donor
3 2 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>
002A62A000000001

> <PUBCHEM_MMFF94_ENERGY>
35.6348

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.744

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18335414634716151205
10608611 8 18268147737789691968
11471102 20 18341896299191020254
12107183 9 17690843358829125977
122479 349 18334860558207049554
12346645 44 18408602539718558395
12403259 415 18260824882389232053
12596602 18 14779556694216517956
12644460 14 17967810484180008370
12916748 109 18410016545662182699
13081056 2 18411138038974998460
13533116 47 17240754035151343955
14123255 52 18409728452225479251
14251764 18 18260260863911684706
14252887 29 11674873364839695160
14528608 73 18411695495939373109
15196674 1 18411136935126224808
17834072 33 18272649064809546863
17959699 21 18413108368196708720
18186145 218 18408878521289529844
200 152 17561365084311745891
20300324 65 18201998850509256541
20645477 56 18336265738330477560
20645477 70 17775295928542844718
21267235 1 18411990160502355599
212847 35 18334014991237531988
21524375 3 18408323280602269466
21652331 79 18408602552440163845
221357 26 18202281394326714585
22854114 59 18186238424565914109
23402539 116 18342451560425059783
23402655 69 18273214201138685572
23558518 356 17610058241386080938
23559900 14 18343584032444488554
25 1 18410853235662351474
2916195 48 18272362118424666704
335352 9 18409730643518793030
351380 180 18412543223567610076
3545911 37 18410858771558561517
4028521 119 18409443683172311517
4047638 21 18409450297812207426
4214541 1 18412826888887938445
474 4 18113339734060456005
474229 33 18409167753346896867
495365 180 17489016159101387906
4990 188 18131637768189414390
5104073 3 18408323271975139675
5281201 14 18202290169229334524
542803 24 17603588529794146661
59755656 520 17894909646133087458
633830 44 18411976949103819247
69090 78 18341893030193809702
7495541 125 16845003632152574507
77779 3 18413389830230176805
9709674 26 18342183288516011758

> <PUBCHEM_SHAPE_MULTIPOLES>
333.78
11.31
2.02
0.66
1.27
0.17
0
-4.32
-1.04
0.27
0.21
0
0.03
0.09

> <PUBCHEM_SHAPE_SELFOVERLAP>
702.197

> <PUBCHEM_SHAPE_VOLUME>
189.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$