68224539
  -OEChem-04252406573D

 43 44  0     1  0  0  0  0  0999 V2000
    3.2401    2.2817   -1.1122 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3689    1.9680    0.8222 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -1.2122    1.8472 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4928   -2.7625    0.2154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9000    0.1793    0.0332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4405   -1.5605   -0.1558 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0768   -0.8640   -0.6131 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3376    0.2332    0.1754 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5140   -0.9910   -2.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0522   -2.2312    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7913    1.6341   -0.2217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3411   -0.4343    0.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0887   -0.5405    0.8856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1042   -0.2954   -0.1822 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3838    0.8635    0.1467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9604    0.7604    0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0935   -1.6858    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9321    2.2244    0.5679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4636   -0.1806   -0.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0406    2.1092    0.1205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1983   -2.7635   -0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0990    1.0610   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3876    2.2065   -0.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1318   -0.5724   -0.7003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5637    0.1225    1.2437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4843    0.6778   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1162   -1.6968   -2.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364   -0.0330   -2.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4843   -1.3639   -2.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6763   -2.9482   -0.4664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4410   -2.1578    1.0987 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0389   -2.6420    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7917    1.5507    0.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2243    3.1836    0.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6166    2.3841    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0627   -1.0480   -0.7917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5158    3.0289    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5691   -2.6825   -1.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0278   -2.8844    0.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5755   -3.6605   -0.4365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1486    1.1296   -0.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8770    3.1758   -0.2398 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5579    1.8110    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 16  1  0  0  0  0
  2 43  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 26  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  8 11  1  0  0  0  0
  8 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68224539

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
8
4
17
14
12
21
5
11
23
20
18
28
26
30
22
7
2
9
24
6
3
29
16
27
25
19
10
13
15

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.57
11 0.45
12 0.03
13 0.62
14 0.12
15 0.03
16 0.05
17 0.62
18 0.06
19 -0.15
2 -0.53
20 -0.15
21 0.3
22 -0.15
23 -0.15
26 0.37
3 -0.57
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
43 0.45
5 -0.73
6 -0.48
8 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 donor
3 7 9 10 hydrophobe
6 14 15 19 20 22 23 rings
6 6 12 14 15 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
21

> <PUBCHEM_CONFORMER_ID>
0411061B00000001

> <PUBCHEM_MMFF94_ENERGY>
62.9758

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17400920194417594315
10498660 4 18409445886479971765
11405975 8 18411420592246898530
12173636 292 18410007762659888423
12236239 1 17967812704593677922
12670546 177 18343302569555991220
12916748 109 18335704961704354667
13583140 156 17604159129300580985
14790565 3 18269844125429129521
15196674 1 18411135835904513545
15420108 30 16686831922740223640
17492 89 18410577314184590158
17959699 21 18335138695788618164
1813 80 13398628342381340570
18186145 218 18260825969105479108
19862831 5 18412264999743888673
20645477 70 17632584838100272718
20715895 44 18339637819991539981
20871999 31 18270112543329960055
21033648 29 16153702073236175285
21859007 373 17679842848516242356
23227448 37 18336546105237521621
23366157 5 17756143389364620883
23402539 116 18271237214638629892
23557571 272 18270405026381547392
23558518 356 18115031925605989850
23559900 14 18272368647006817994
2748010 2 17980177993386349275
2838139 119 16807543147152358661
3004659 81 18412825755401512324
3545911 37 18411984684904505740
474 4 17676489492490687764
4990 188 18059855004666018991
5104073 3 18408323284849459578
5283173 99 18412824689959842792
633830 44 17603590737634222474
67856867 119 18410566319473695624
9709674 26 18340213006776149646
9981440 41 17901389219180813232

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
10.66
3.03
1.11
1.04
0.38
0.16
-3.72
2.68
0.06
0.07
0.97
0.19
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
928.086

> <PUBCHEM_SHAPE_VOLUME>
245.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$