9568679
  -OEChem-04242409413D

 39 41  0     0  0  0  0  0  0999 V2000
   -1.1353   -1.7050   -0.9499 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8745   -0.0680    0.4800 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1403   -0.5753    0.1444 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0843   -0.2702   -0.9957 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1446    3.2050   -0.1390 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902   -0.2330    1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3402    0.9477    1.2542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6076   -1.5849    0.8025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5602    1.3682    0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8922   -1.7073   -0.5439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4481    0.4265   -0.3393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6140   -0.9266   -0.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    0.8088   -0.4680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2572   -0.2499   -0.7944 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9991   -0.3934   -1.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8267   -1.0334    1.3498 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1852    0.4849   -0.6442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0200   -0.1269    1.6251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7926   -0.5011    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5597    2.1337   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9190   -0.3261    1.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9705   -0.0129    0.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6545    0.7254    2.0812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9490    1.8034    1.5733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3871   -2.3567    0.8380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -1.7996    1.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1649    2.3749    0.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2387    1.4564   -0.8500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485   -1.3685   -1.3549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6935   -2.7701   -0.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4655    0.0678   -1.8612 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3513   -1.3782   -1.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -2.0628    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1618   -1.0349    2.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8925    0.5404   -1.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8672    1.5074   -0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999    0.8880    1.8903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6057   -0.5212    2.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3035   -0.6741    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  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 19  2  0  0  0  0
  5 20  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 20  1  0  0  0  0
 15 17  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568679

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
9
2
19
13
17
22
14
18
24
15
11
7
3
8
6
4
10
5
23
21
20
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.08
10 0.18
11 -0.18
12 -0.14
13 0.02
14 0.17
15 0.37
16 0.37
17 0.28
18 0.28
19 0.44
2 -0.56
20 0.54
3 -0.79
39 0.06
4 -0.58
5 -0.56
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
009201A700000001

> <PUBCHEM_MMFF94_ENERGY>
29.7347

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.468

> <PUBCHEM_SHAPE_FINGERPRINT>
11089746 13 11887949952538488738
11132069 177 18272650117124098109
11370993 144 17060066891074960095
11595378 159 18336260142098802472
12236239 1 17966972720780770078
12553582 1 18410288125224284086
12596602 18 18113901558974954928
13214271 11 18272929406241952229
13533116 47 17458343014496666962
13540713 5 17983586483795870717
14341114 328 18261115166538811554
14787075 74 17967819374566755072
14848160 23 14345792755989102746
14849402 71 18115025346787380228
15163728 17 12678921007983081275
15183329 4 11383838164632294624
15209289 33 18113902680209592219
15209294 21 17703797990102273019
15375462 189 18113897152111642443
15685185 35 17101177867963651532
17349148 13 17095526167273017738
17980427 23 17561081441078599597
1813 80 17749400242900219526
18222031 100 18342730866617515319
19377110 9 18113893875779680592
19784866 170 18272937089548294831
200 152 15864066568089049534
20645477 56 17704349965849679302
20645477 70 14707209877834790122
21029758 27 18335423503955116165
21033648 29 17131825461005515947
21637258 2 16443068335331024107
2297311 6 18341341024275611622
23366157 5 17899984021313136813
23402539 116 18334853909312676398
23557571 272 18201733842226169244
23559900 14 17168990161527001581
23622692 118 18129094710102016767
23622692 88 18272655658312391709
23845131 108 17406565705811478953
25147074 1 18198631128161437437
2838139 119 13901915475165654683
3009799 131 18339623604509218191
314173 85 18413387639844335335
5104073 3 18270679766797330154
56616090 284 11891334240105495031
69474 34 18343580759173247369
90316 7 18337386041773997645

> <PUBCHEM_SHAPE_MULTIPOLES>
394.63
12.62
2.05
1.28
10.07
1.28
0.35
-2.26
4.94
-1.78
-0.24
0.57
-0.22
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
815.727

> <PUBCHEM_SHAPE_VOLUME>
225.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$