11199650
  -OEChem-09042105533D

 32 34  0     0  0  0  0  0  0999 V2000
    0.6336   -0.6750   -0.1304 O   0  3  0  0  0  0  0  0  0  0  0  0
    4.5099    2.2015    0.4205 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0776   -2.4269   -0.5226 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0487   -2.5198    0.7027 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6629    1.9939   -0.7748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7322   -0.4625   -0.0733 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5598    0.8095    0.1559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1572    0.3427    0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0246   -0.4585   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6292    0.1303    0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6424    1.9160    0.3971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    1.7234    0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9465    0.9838    0.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.5451   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4681    1.1701   -0.3579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1582   -1.1071    0.3870 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2521   -1.3678   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7897   -0.1052   -0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5382   -1.3064    0.3519 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8482    0.9708   -0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3833   -0.2674   -0.0381 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0407    2.8994    0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    2.5367    0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4443   -2.5256   -0.5183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0765    2.1325   -0.6738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5045   -1.9199    0.6939 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688    0.0287   -0.0331 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4785    2.1180    0.3947 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005   -2.1244   -0.4701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0174   -2.4793    0.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1198    2.7740   -0.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1545    0.3638   -0.3657 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  1  9  1  0  0  0  0
  2 13  1  0  0  0  0
  2 28  1  0  0  0  0
  3 17  1  0  0  0  0
  3 29  1  0  0  0  0
  4 19  1  0  0  0  0
  4 30  1  0  0  0  0
  5 20  1  0  0  0  0
  5 31  1  0  0  0  0
  6 21  1  0  0  0  0
  6 32  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 18  1  0  0  0  0
 14 17  1  0  0  0  0
 14 24  1  0  0  0  0
 15 20  1  0  0  0  0
 15 25  1  0  0  0  0
 16 19  2  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 18 27  1  0  0  0  0
 19 21  1  0  0  0  0
 20 21  2  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
11199650

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.87
10 0.09
11 -0.18
12 -0.14
13 0.08
14 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 0.08
2 -0.53
20 0.08
21 0.08
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
29 0.45
3 -0.53
30 0.45
31 0.45
32 0.45
4 -0.53
5 -0.53
6 -0.53
7 0.03
8 0.85
9 0.92

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
240

> <PUBCHEM_CONFORMER_ID>
00AAE4A200000001

> <PUBCHEM_MMFF94_ENERGY>
60.3486

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.638

> <PUBCHEM_SHAPE_FINGERPRINT>
10835480 77 18411972572538081516
11405975 8 18410012100397418368
11471102 20 18342173371626032788
11796584 16 18261390005939061394
12107183 9 17767978531918593689
12236239 1 17060340742801172977
12507560 40 18411135852968461741
13134695 92 17775558754202136000
13167823 11 18411134740387523518
13533116 47 18131632291842270467
13675066 3 18341889727289924088
14341114 176 18410299124888762497
14573314 32 18334574637738662701
14866123 147 17478617806442744832
15196674 1 18411418410086877344
15788980 27 18131064922446642285
15961568 22 17459190836593833340
17349148 13 16056596582020386797
17844677 252 18410581673196113261
1813 80 17022902362874204509
18186145 218 17894907408512453188
19141452 34 18340771533155907567
200 152 17918272052357143457
20645477 70 18273216374497840478
21033650 10 17023468521490234796
21065198 57 18410011030908343797
21065201 7 18113332011772334145
21267235 1 18342465811606783966
21279426 13 18338515214371846061
21452121 103 18342727543003931200
221357 26 18411412908851235597
221490 88 18337397148569604314
2215653 11 18411975850135269989
22393880 68 18260263014720115786
23557571 272 17822004311529247132
23559900 14 18410852123434399600
239999 70 18413110550725929702
26918003 58 18412822461013857794
2871803 45 18334575720360545442
3004659 81 18260549979366488206
335352 9 18339080363643948117
3545911 37 18410575106175105001
4073 2 18114467850529178370
4214541 1 18408885118517681829
465052 167 18131356280728982102
4921388 177 16660938758865815179
5104073 3 18411981355761202016
5281201 14 18334297569461876740
5283173 99 18335698278556452645
542803 24 13479131281132433623
633830 44 16950570990630766284
77779 3 18409730672623188564
90127 26 18041003924973688881
9709674 26 18262804093597944475

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
12.11
2.34
0.7
2.54
0.24
0
2.55
-0.89
-0.78
0.09
0.14
-0.01
1.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
887.419

> <PUBCHEM_SHAPE_VOLUME>
209.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$