1548913
  -OEChem-12232223513D

 40 42  0     0  0  0  0  0  0999 V2000
    3.0010    0.9987    2.1436 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9988   -2.0093    0.5219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296   -0.9177    0.2460 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4223   -0.2683    0.2381 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8662   -2.7954   -1.0734 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6035   -2.5937    0.4166 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7610   -1.4701   -1.8228 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5225   -1.5215    0.9925 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6625   -0.4001   -1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1599    0.9152    0.9244 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    2.1619    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8791    2.5188   -0.3373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8677   -0.7000    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    1.3117   -0.3687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.0768    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -0.0272   -0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6893    1.7273   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5179    2.0748   -0.5802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9880    1.9580   -0.5324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1784    1.2536   -0.3369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4344   -2.1400    0.5662 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -3.2207   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1480   -3.5135   -1.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5578   -2.2951    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7500   -3.5380    0.9521 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0240   -1.6159   -2.8762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7199   -1.1247   -1.7941 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -1.3623    2.0485 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5685   -1.8471    0.9421 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7162   -0.6779   -1.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5171    0.5494   -1.7273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9692    2.7395   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7902    3.4293   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7469   -0.5699    0.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7822    0.8347    0.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    3.0081   -0.8101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    2.9879   -1.1634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1389    1.7407   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7270   -2.4566    1.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7384   -2.9139   -0.1480 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 32  1  0  0  0  0
 12 17  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 36  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1548913

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.57
10 0.62
11 -0.14
12 -0.15
13 0.08
14 0.03
15 0.08
16 -0.15
17 -0.15
18 -0.18
19 -0.15
2 -0.36
20 -0.15
21 0.56
3 -0.36
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.66
8 0.3
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
5 2 3 13 15 21 rings
6 13 14 15 16 19 20 rings
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0017A27100000001

> <PUBCHEM_MMFF94_ENERGY>
50.2102

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.603

> <PUBCHEM_SHAPE_FINGERPRINT>
10616163 171 18118968241520351857
114674 6 18409731776767822746
117890 22 18410856546765443693
12506688 2 18343019948202976336
12596599 1 18341902831171730771
12596602 18 16128093480888812267
12633257 1 18124320410716033251
13150687 139 17682984419947069964
13255334 9 18408044017733812523
13402501 40 18411139117354888950
13464513 79 18343305877435020614
13533116 47 18060139838840061057
13583140 156 17703779366892326417
13911882 115 18343305885924741160
14251740 57 17988934400272841999
14251757 17 18336823087741568601
14866123 147 17334220022298563185
15342816 4 17603860139194451224
15352361 1 18337389323281732566
15422964 175 18340198597076664076
15635459 17 18410860957876490570
15664445 248 17676780871593717508
17818456 19 17916319242513451257
1813 80 17168146771547117677
20403669 9 18408886239546357135
20645477 70 18337673117250801837
21279426 13 18335132043833700109
2215653 11 18340483366482987261
23559900 14 18338798918415386964
239999 70 18341900722896754036
3117164 225 18197799738483851625
314173 41 18409454648245170644
463206 1 18052820540068323247
6433294 58 18409168787890741614
6823239 73 18341337721303439686
7987 15 18267042612001596987
9709674 26 18335984246258222321

> <PUBCHEM_SHAPE_MULTIPOLES>
409.58
10.13
3.35
1.24
7.23
0.57
0.05
4
0.75
-1.29
-0.21
-1.56
0.24
1.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
874.032

> <PUBCHEM_SHAPE_VOLUME>
225.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$