61718
  -OEChem-10091913083D

 42 44  0     1  0  0  0  0  0999 V2000
    3.5670    0.0742   -0.1366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5669    0.0745    0.1363 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9790    1.2560   -0.0262 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9791    1.2559    0.0272 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -1.0742    0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -1.0742   -0.0833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7019   -2.3369   -0.3004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021    0.1882   -0.3026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.3364    0.3019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7019    0.1889    0.2995 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8640   -1.0749   -0.5710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8636   -1.0739    0.5719 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5630    1.3906   -0.2027 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5630    1.3909    0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8692    0.1432   -0.7070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8686    0.1444    0.7079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1928    1.4329    1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1941    1.4309   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198   -1.0593    1.1733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6207   -1.0613   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257   -2.4127   -1.3927 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2407   -3.2282    0.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2294    1.0864    0.0396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6260    0.2621   -1.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256   -2.4105    1.3943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2408   -3.2282   -0.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2291    1.0865   -0.0447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6256    0.2652    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.0637   -1.6640 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -1.9752   -0.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7714   -1.0610    1.6648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4160   -1.9748    0.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.3069   -0.6304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1804    2.3079    0.6279 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7954    0.1936   -1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4396   -0.7518   -0.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    0.1966    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391   -0.7511    0.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    2.3889    1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    0.5796    1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0766    0.5766   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2583    2.3861   -1.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  1  0  0  0  0
  2 16  1  0  0  0  0
  3 13  1  0  0  0  0
  3 17  1  0  0  0  0
  4 14  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61718

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
11 0.28
12 0.28
13 -0.05
14 -0.05
15 0.38
16 0.38
17 -0.05
18 -0.05
2 -0.56
3 -0.3
33 0.1
34 0.1
39 0.1
4 -0.3
40 0.1
41 0.1
42 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000F11600000001

> <PUBCHEM_MMFF94_ENERGY>
31.2234

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17749114408616241593
117890 112 18409730677366451304
12403259 118 17822865289294765127
14123256 34 9655576326802392341
14350574 20 10015864275633181642
14598715 104 18261943086153023573
14729087 3 18409445894869719120
15048467 5 18410575084663247808
16079462 125 18410570686616821153
1768 4 18342468066644119009
18222031 100 13326853314300221666
19427546 20 18200026378284340079
20281389 69 18187365406936449005
20554085 129 17845920889063344314
20621476 21 10231749007450008069
21150785 3 16630522947163362357
22224240 67 18186239528963365859
22288116 15 17346027983086305263
22765269 38 18408602539802772583
23402539 116 18272087253544847902
23402655 69 18271524196481111519
2748736 6 18410571790423792996
2767999 5 18411136939400125573
2916195 48 18411702114220342475
293599 30 18411140242261540270
300161 21 18411136935105145295
312425 54 16081088173189942249
33382 64 11963380848155377324
34934 24 18410572889940598090
351380 3 9295288322179206657
4340502 62 16587744217996120978
5104073 3 18114189596946894619
5283384 27 18114173117331290413
53917941 68 18342171206794185119
543368 44 18272089367096155137
59682541 52 17417827106361592572
636775 8 9007065699425010352
77188 2 17472980597385453482
8863177 126 10375568422529172165

> <PUBCHEM_SHAPE_MULTIPOLES>
346.95
18.19
2.13
0.88
0.01
0.81
0
-16.62
0
0
0
0
-0.17
1.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
684.2

> <PUBCHEM_SHAPE_VOLUME>
206.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$