11536596
  -OEChem-04262403253D

 32 35  0     0  0  0  0  0  0999 V2000
   -2.1849   -1.9534    0.4667 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8098    0.7556    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0287    0.7440    0.0179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2989    1.3511   -0.1957 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3025   -3.6620   -0.1475 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5984    0.2986   -0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0077   -1.0593   -0.1374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9498    0.4312   -0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180   -2.1660   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2459   -0.0951   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3304   -1.2641   -0.0658 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6911    1.1961   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7983   -0.7468    0.1920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6102    1.7358   -0.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6388   -0.2270    0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5273    2.3214   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -0.6550    0.2311 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4619    0.9011    0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9075    2.1733    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9442    1.8537   -0.0929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8062    0.6543    0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -2.5874   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6273   -3.1441   -0.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3071   -2.2439   -1.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0573    2.2967   -0.2239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233    2.6415   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1057   -1.2059    0.1962 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1054    3.3209   -0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7614   -1.5193    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5382    3.0579    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4273    2.8208   -0.1716 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2237    1.6358    0.2624 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 32  1  0  0  0  0
  3 21  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 25  1  0  0  0  0
  5 22  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 27  1  0  0  0  0
 16 19  2  0  0  0  0
 16 28  1  0  0  0  0
 17 21  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 19 30  1  0  0  0  0
 20 21  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11536596

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.36
10 0.03
11 0.04
12 0.1
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 -0.14
18 0.08
19 -0.15
2 -0.53
20 -0.14
21 0.54
22 0.49
25 0.4
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.45
4 -0.6
5 -0.56
6 0.1
7 -0.14
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
6 1 6 7 8 9 13 rings
6 10 12 15 16 18 19 rings
6 4 6 7 10 11 12 rings
6 8 13 14 17 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11

> <PUBCHEM_CONFORMER_ID>
00B008D400000001

> <PUBCHEM_MMFF94_ENERGY>
73.0755

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.827

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17762619486687057926
10608611 8 18409166589109754445
10616163 171 18337391655169561899
10967382 1 18410575054619439396
11370993 70 18410854386402194649
11578080 2 16662315196931299278
11680986 33 18336558126698099411
12107183 9 17621888587085187137
12173636 292 18195522829789855836
12236239 1 17703790293504937333
12403259 226 17973723576151636445
12592029 89 18410577288324336458
12838862 33 18339342133010459224
13140716 1 18338229492031175696
138480 1 17978510828141314078
14466204 15 18411694396707872608
14790565 3 18264213689517997780
15196674 1 18338236071493564689
15442244 35 18124035628767459449
15475509 35 16733549286777308779
15536298 74 18341333284169803687
1601671 61 18408603660894991692
16945 1 18410578404699445430
17492 89 18411138009544022575
18681886 176 18339357582640650576
19591789 44 18195808698254190434
19784866 170 18335142011423879118
19784866 9 18412824685812263560
200 152 18060698407831901205
20157964 124 18411133603033118805
20645477 70 18130791101170400550
21033648 29 18057310890011665208
21267235 1 18337117850988266834
21279426 13 18268150847229950604
21421861 104 17896311420695330586
21452121 103 18336825295043567779
21859007 373 17170377521610086485
23227448 37 18341049726323702935
23366157 5 18113903706596135618
23402539 116 18343014536575832125
23558518 356 17829606515564958776
23559900 14 18268425733199613379
335352 9 18410856560346626278
34934 24 18412259540904070671
350125 39 18336828701417259868
3545911 37 18409731759571921173
4214541 1 18409448124031624745
42630746 31 18342176643873959494
474 4 18409731780788203944
5104073 3 18408604785675088803
5265222 85 18194131935424032052
59755656 215 18409732833197571068
6138700 20 18338803317490792838
7364860 26 18340207388837672110
8272917 22 18412547578543174550
9709674 26 18409173199159751811
9981440 41 18265048205362232586

> <PUBCHEM_SHAPE_MULTIPOLES>
425.18
10.33
3
0.62
3.31
1.89
0
-5.01
0.78
-1.81
-0.16
0.02
0.01
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
960.734

> <PUBCHEM_SHAPE_VOLUME>
218

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$