11108126
  -OEChem-09042103143D

 33 35  0     1  0  0  0  0  0999 V2000
   -1.8091    0.9781    0.2367 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8002    0.1136   -1.5415 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0121    1.0454   -0.0333 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    2.4522    0.1010 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2978    0.9920   -0.1627 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6944   -0.1213    0.5763 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0253    0.0819   -0.1290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0160   -1.4430    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6070   -0.9896    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683    0.3978    0.1744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6729    1.4063    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9751   -1.0838    0.1530 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5561   -1.7391    0.0908 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6191    1.0971    0.1018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7781   -1.0598    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7899    0.3424    0.0343 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0458   -1.7669   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1942   -1.0886   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339    0.3851   -0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8352   -0.0898    1.6668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2045   -2.2268    0.9240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2912   -1.8004   -0.8126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0527    2.2613   -0.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8456    1.4508    1.3636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6348    1.5448   -0.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1413   -1.2157    1.2274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9486   -0.9133   -0.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6047   -2.0267   -0.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5102   -2.8236    0.0730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6575    0.2485   -1.9804 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431   -2.8513   -0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    2.7424    0.0456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1420   -1.6125   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  1  0  0  0  0
  2 30  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4 14  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 31  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11108126

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
4
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.36
10 0.08
13 -0.15
14 0.08
15 0.03
16 0.08
17 -0.18
18 -0.14
19 0.71
2 -0.68
29 0.15
3 -0.23
30 0.4
31 0.15
32 0.45
33 0.15
4 -0.53
5 -0.57
6 0.28
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_CONFORMER_ID>
00A97F1E00000001

> <PUBCHEM_MMFF94_ENERGY>
64.493

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.806

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18202278083507932831
10967382 1 18410858746205736034
11401426 45 18413105065218840090
11471102 20 18410573981373578470
11806522 49 18411700997628994219
12236239 1 17846781793418434827
13760787 5 18411133597968258471
13862211 1 18411133636665389482
14576447 43 18129648816148147815
14790565 3 18339369560719045377
15196674 1 18410857637750596387
15375358 24 18335423473806052802
15536298 74 18343022173017024154
1601671 61 18408886243735965788
16945 1 18411989090986725859
17834072 33 18201718474416621102
18186145 218 18041276582730466315
200 152 18060136539977993579
20645477 70 18411421670347506366
21029758 11 18343018886987488169
21267235 1 18339653265073731498
21304253 335 18335428936740917396
221490 88 18192436483602947915
231179 274 17676481739926739662
23402539 116 18273210876517500357
23402655 69 18271523117847980917
23559900 14 18409450272248489322
25 1 18334290951043795851
2748010 2 17978231891320866296
2871803 45 18336266752264616742
296302 2 18409451371158444503
3004659 81 18260269608275610794
335352 9 18338518521464970007
34797466 226 16271645684620009344
34934 24 18411133654235460362
350125 39 18265059213901273915
3545911 37 18409733988596618322
4072396 5 18335405851845244970
4214541 1 18410576171812089785
4340502 62 16588026805205915514
474 4 17822017566156628588
4990 188 17988932153962325582
5104073 3 18410294687934332539
537710 114 18411142441727874984
542803 24 17561368370236060067
69090 78 18342455945629243494
7495541 125 14780132851531717973
9709674 26 18411708668288149751

> <PUBCHEM_SHAPE_MULTIPOLES>
361.66
10.05
1.88
0.72
1.17
0.2
0.13
0.67
0.78
-0.46
-0.09
0.47
-0.01
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
798.055

> <PUBCHEM_SHAPE_VOLUME>
195.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$