440833
  -OEChem-05052400303D

 36 38  0     1  0  0  0  0  0999 V2000
    0.4258    0.0292   -1.7056 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3017   -2.6726   -1.7001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -2.7322    0.9355 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0779   -0.6391    2.3080 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5596    3.2867   -0.3150 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5875    2.5292   -0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0459    0.8017    1.3846 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3526   -2.2163   -0.7266 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4489   -1.0692   -1.3624 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0830   -1.7459    0.5328 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7474   -0.4159    0.3028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3732    0.3862   -0.7821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6838   -0.5637   -0.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166    0.0645    1.1962 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9928    1.6213   -0.9957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0794    0.7650   -0.7651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4128   -1.4314    0.1846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3255    1.3026    0.9878 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9672    2.0786   -0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2093    1.2280   -0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5426   -0.9682    0.8589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409    0.3614    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2695   -3.0877   -0.5017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8175   -1.4317   -2.3320 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3638   -1.6177    1.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7082    2.2327   -1.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8379   -3.3659   -1.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5300    1.4494   -1.4057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1426   -2.4748    0.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5384   -3.5571    1.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0750    1.6590    1.6903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -1.6546    1.4859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5535   -1.4532    2.3734 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069    3.4443    0.3937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9643    2.9788   -0.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4225    0.0653    1.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 27  1  0  0  0  0
  3 10  1  0  0  0  0
  3 30  1  0  0  0  0
  4 14  1  0  0  0  0
  4 33  1  0  0  0  0
  5 19  1  0  0  0  0
  5 34  1  0  0  0  0
  6 20  1  0  0  0  0
  6 35  1  0  0  0  0
  7 22  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 16 28  1  0  0  0  0
 17 21  2  0  0  0  0
 17 29  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 20 22  2  0  0  0  0
 21 22  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
440833

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
8
10
7
2
3
9
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.42
11 -0.14
12 0.08
13 -0.14
14 0.08
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.08
2 -0.68
20 0.08
21 -0.15
22 0.08
26 0.15
27 0.4
28 0.15
29 0.15
3 -0.68
30 0.4
31 0.15
32 0.15
33 0.45
34 0.45
35 0.45
36 0.45
4 -0.53
5 -0.53
6 -0.53
7 -0.53
8 0.28
9 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
90

> <PUBCHEM_CONFORMER_ID>
0006BA0100000001

> <PUBCHEM_MMFF94_ENERGY>
68.7855

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.951

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 16842789263126612543
10498660 4 15841832240216313601
11578080 2 16588577587564492798
11640471 11 17559935697831693935
12202030 40 14419785443315770136
12251169 10 18259981561465901487
12363563 72 12685080519066030041
12422481 6 17981011195562013650
12633257 1 17969207958910528625
12788726 201 17548685735622976102
12892183 10 17894629309385662889
13583140 156 17604412059866704101
14223421 5 18333735714962161165
14251757 17 17700729248674913708
14251764 38 18193550074455812813
14341114 328 18115590490450400201
14787075 74 17033600860194498519
14955137 171 18334850585904606416
15534591 1 18057323001265148702
1601671 61 18340205168687668174
16945 1 18188754094464965270
18186145 218 15195014906533871268
18981168 100 16774080695681423311
19862831 5 11383840380519063909
20600515 1 17322674072370538918
20626108 58 8718560362812234296
20715895 44 17976812091931265369
20739085 24 17822004333462960868
20775530 9 13120492492195703305
21524375 3 18270678813045226958
21731228 192 18339921635819956766
21731516 1 12829490307580805831
21756936 100 18122344855226700764
21864079 5 18339637940282331396
23557571 272 14547587293329266365
23559900 14 18197794206460297055
238 59 11239415168792533032
2637199 183 18337121175889254460
2748010 2 17617336665039062814
2838139 119 15194415668950438930
3797600 57 18266749162771785121
38570 142 17534923063132660020
392239 28 17467923312069036609
49207404 50 18336840727393650025
5104073 3 18263945258789027721
5161694 15 12031795747074344705
633830 44 18342462594412529116
6442390 28 17701551820669336511
7097593 13 18042111090227846851
7364860 26 18270973335990229695
7808743 9 18054794154655132632
81228 2 17266083767809295934

> <PUBCHEM_SHAPE_MULTIPOLES>
411.66
7.42
2.93
1.54
5.46
0.09
-0.16
4.84
-3.45
-1.72
0.48
-0.62
-0.47
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
910.314

> <PUBCHEM_SHAPE_VOLUME>
218.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$