606970
  -OEChem-04262404243D

 24 26  0     0  0  0  0  0  0999 V2000
   -1.0553    1.8995   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6598    1.5692   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6335   -2.9268   -0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.4805    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5307    0.6565   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525    0.4883   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3944   -0.8169    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8226   -1.7670    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5547   -1.9346    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7585   -0.2909    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7881   -0.9656    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2888    0.9896    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6100    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4004    2.0430    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0001    1.3859   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9808   -2.9364    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -1.1124    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2421   -1.9541    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3596    1.1554    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6891    0.0537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532    3.0690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5886    2.2976   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6408   -2.8830    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1901   -3.8368    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  2  0  0  0  0
  2  6  1  0  0  0  0
  2 15  2  0  0  0  0
  3  8  1  0  0  0  0
  3 23  1  0  0  0  0
  3 24  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  1  0  0  0  0
 13 15  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
606970

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.62
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.16
15 0.16
16 0.15
17 0.15
18 0.15
19 0.15
2 -0.62
20 0.15
21 0.15
22 0.15
23 0.4
24 0.4
3 -0.9
5 0.31
6 0.31
8 0.1
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000942FA00000001

> <PUBCHEM_MMFF94_ENERGY>
61.818

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.59

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18340766035202142856
10967382 1 18410856516690129604
11132069 177 18412538817010233840
11471102 20 18194396685238831565
12491281 212 18408893922942104544
13140716 1 18266459986823793194
13380535 21 18339654415976871022
13380535 76 18412542085253629142
13897977 150 18265613191351476693
14144814 61 18409729534631058504
14325111 11 18410855430132306784
15196674 1 18410855430068730436
15309172 13 18339088077347065913
15442244 35 18337386055022792386
15775835 57 18336551529575390280
16945 1 18410855455949427430
18186145 218 18199191693669647676
193761 8 17978229692450727813
20510252 161 18270403930700709152
20645476 183 17823439191488651014
20871998 184 18200318860702736095
21501502 16 18337951306946555614
21524375 3 18336826390328838891
2334 1 17978229687965674566
23402539 116 18342446080500561759
23402655 69 18197201561256180013
23463225 33 18190739735218354458
23559900 14 18271811195133612750
238 59 16237829890933429605
25 1 18266458702628636349
2748010 2 18123750021816036094
335352 9 18266458694197016054
528886 8 18411131416114147256
53812653 166 18341609266036226264
54173680 148 18265616657084376314
6333449 129 18410854377933598749
69090 78 18412541011738431023
7364860 26 17908705033790107151
81228 2 18120366816195257395
8809292 202 18408608084458144506
9709674 26 18343023311146616526

> <PUBCHEM_SHAPE_MULTIPOLES>
293.75
5.14
2.53
0.6
1.34
0.95
0
-1.73
0
-0.95
0
0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
668.907

> <PUBCHEM_SHAPE_VOLUME>
150.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$