9885653
  -OEChem-04232423193D

 57 57  0     1  0  0  0  0  0999 V2000
    0.6963   -0.6793   -0.1334 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6386    3.2936    0.9542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1203   -2.4088   -1.9185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4348    0.4731    1.8821 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1624    1.7594   -1.3977 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -2.0384    0.9739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2589   -0.0417    0.2071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3745   -0.9054    0.9878 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -1.1383    2.4021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    1.0879    1.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4010   -0.8025   -0.2987 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0079   -0.2731    1.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894    2.2274    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9867   -1.6769   -1.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0703   -2.0582    3.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865   -0.1503   -0.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2018    1.0720   -0.8471 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0595   -0.8437    0.3493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0772    4.4026    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8028   -3.2334   -3.0314 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5634    0.9073   -0.3642 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4904    1.6008   -0.9239 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3480   -0.3149    0.2724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409    1.4730   -0.4462 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8508    1.4805   -2.7611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9523   -3.2127    0.1696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2352   -1.8928    0.5331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9985   -0.2085    2.9773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9272   -1.5737    2.3652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9106    1.5121    1.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5246    0.8174    1.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1938   -0.1454   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8946   -1.4093    0.4697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0156    1.9264   -0.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.5794   -0.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6120   -1.0510   -2.2911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2059   -2.3935   -1.2008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5528   -2.2157    4.2402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9455   -3.0354    2.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0778   -1.6380    3.4562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2579    4.7925   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    4.1182   -0.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063    5.1896    0.8653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4584   -2.6259   -3.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0395   -3.9690   -2.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7081   -3.7667   -3.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6531    2.5536   -1.4221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812   -0.8600    0.7094 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4357    1.1257   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9187    2.5681   -0.4538 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5441    1.1712    0.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    1.7263   -3.4069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5751    0.4285   -2.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0015    2.1011   -3.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7654   -4.0803    0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533   -3.3056   -0.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1989   -3.1941   -0.6243 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 16  1  0  0  0  0
  2 13  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  1  0  0  0  0
  3 20  1  0  0  0  0
  4 12  2  0  0  0  0
  5 17  1  0  0  0  0
  5 25  1  0  0  0  0
  6 18  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 15  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9885653

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.23
10 0.27
11 0.27
12 0.66
13 0.28
14 0.28
16 0.08
17 0.08
18 0.08
19 0.28
2 -0.56
20 0.28
21 -0.14
22 -0.15
23 -0.15
24 0.14
25 0.28
26 0.28
3 -0.56
4 -0.57
47 0.15
48 0.15
5 -0.36
6 -0.36
7 -0.81
8 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 15 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
6 16 17 18 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0096D7D500000001

> <PUBCHEM_MMFF94_ENERGY>
91.2424

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.599

> <PUBCHEM_SHAPE_FINGERPRINT>
10906281 52 17459493116681645036
12173636 292 18041577883281386811
12633257 1 17385722491822041416
12714826 92 17203039781512712911
12788726 201 18342167882884779239
14178342 30 17750254628223299688
17138139 8 17699268169404954454
17349148 13 18041274486538304848
17980427 26 17823695257096220146
18219364 16 16443063924093623157
21033648 144 17242455155791298652
22393880 68 18131350821651254108
23558518 356 17968958434554326747
23598288 3 18341615880739490659
633830 44 17969504809838692515
6438718 38 18337968804675390637

> <PUBCHEM_SHAPE_MULTIPOLES>
494.87
9.88
4.06
2.61
6.07
1.97
-0.38
2.91
-2.92
-5.26
-0.64
-3.06
-2.16
-3.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
987.841

> <PUBCHEM_SHAPE_VOLUME>
294.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$