128853
  -OEChem-06042102383D

 33 35  0     0  0  0  0  0  0999 V2000
    0.6485   -0.8049    0.0360 O   0  3  0  0  0  0  0  0  0  0  0  0
   -0.5453    2.6963    0.0907 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5461    2.0937   -0.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0779   -2.6332    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3351   -0.3972    2.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3077   -0.3836   -2.4101 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6969   -0.5993   -0.0242 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847    0.6925   -0.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1338    0.2378    0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0404   -0.5956    0.0211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990    0.0172    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3505    1.6546    0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6775    1.8345    0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9728    0.8566   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8772   -1.7121    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2729   -0.0815   -1.2111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2866   -0.0887    1.2047 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2608   -1.5447    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8079   -0.2620   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6660   -0.2960    1.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6522   -0.2886   -1.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3488   -0.3958   -0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0650    2.8453    0.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378   -2.7056    0.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7253    0.0026   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7564   -0.0112    2.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8875   -0.1341   -0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4514    2.3530    0.1153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    2.7398   -0.4509 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5313   -3.4374    0.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2782   -0.5382    2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6658   -0.2854   -3.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9952   -0.6422   -0.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 28  1  0  0  0  0
  3 14  1  0  0  0  0
  3 29  1  0  0  0  0
  4 18  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 22  1  0  0  0  0
  7 33  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 13  2  0  0  0  0
 13 23  1  0  0  0  0
 14 19  1  0  0  0  0
 15 18  1  0  0  0  0
 15 24  1  0  0  0  0
 16 21  1  0  0  0  0
 16 25  1  0  0  0  0
 17 20  2  0  0  0  0
 17 26  1  0  0  0  0
 18 19  2  0  0  0  0
 19 27  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
M  CHG  1   1   1
M  END
> <PUBCHEM_COMPOUND_CID>
128853

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.87
10 0.92
11 0.09
12 0.09
13 -0.18
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 0.08
19 -0.15
2 -0.53
20 0.08
21 0.08
22 0.08
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
33 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.03
9 0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
1 7 donor
6 1 8 9 10 12 13 rings
6 11 16 17 20 21 22 rings
6 8 10 14 15 18 19 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>
618

> <PUBCHEM_CONFORMER_ID>
0001F75500000001

> <PUBCHEM_MMFF94_ENERGY>
68.5174

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.714

> <PUBCHEM_SHAPE_FINGERPRINT>
10912923 1 17632578270583619322
11471102 20 18409165541327618772
11796584 16 16588576518629384290
12107183 9 17554344522190423851
12236239 1 17846782931679648777
12553582 1 18413394228635423014
12616971 3 18131071515158313246
12633257 1 16630531717233204777
12670546 56 17489585679516398313
13134695 92 18412542145367756357
13140716 1 18051693549519291040
13533116 47 18272368689276054667
13544653 18 18408045091396697228
13760787 5 18413951693672910356
14386348 63 17894351098720941843
14573314 32 17530961367295163143
14739800 52 16127794409758060616
15196674 1 18410575050425082096
15375462 189 18131072640756308184
15788980 27 18342736299677135527
15961568 22 15719963556825656428
17349148 13 17704070728819961831
17357779 13 18260539013661042661
17844677 252 18408327661426642117
1813 80 18271822189274314996
18186145 218 17386006143708841344
18785283 64 17607539216823192636
193927 3 18263653879111459306
200 152 18342171155006001249
20645477 70 18335134289431630406
21033648 29 18040984172746103157
21065201 7 16370722625721965306
21267235 1 18412269407008289654
221357 26 18261381244479947965
2297311 6 16370733621508253195
23175994 123 18114185241781418981
23402539 116 18342174423449850227
23557571 272 16950558891555010684
23559900 14 16950838112117067082
26918003 58 18113337513778421130
2871803 45 18187364294782467138
312423 11 18338811005065319756
314194 84 18343298184479031110
345986 75 18059289847500360906
34797466 226 16805333209693842942
46194498 28 17459187542020847477
465052 167 18343025501221371286
474 4 17771613835499545416
5104073 3 18267582408661792280
5281201 14 17749108889598896188
5283173 99 17968647208112712501
573450 72 16989126452575043919
602551 16 15338829915082085052
7064713 232 16917065529790093734
77492 1 17703794760128435337

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
11.65
1.97
1.29
1.56
0.49
0.03
-4.26
0.12
-3.1
-0.03
2.66
-0.22
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.248

> <PUBCHEM_SHAPE_VOLUME>
216.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
