54719647
  -OEChem-04232405223D

 26 27  0     0  0  0  0  0  0999 V2000
    2.5247    2.3190   -0.4711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1081    2.2248    0.3640 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9812    0.1828    0.4209 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2580   -0.5232    0.2574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4306    0.1931   -0.0624 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1910   -0.5671    0.7497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0733    1.5654    0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3493    1.6568   -0.1902 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.9224    0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1814    2.2881   -0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -0.5169   -0.2654 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5267   -2.6057    0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6755   -1.9043   -0.1287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6680   -1.2826   -0.4701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8788   -1.1077   -1.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9955   -1.2586    1.5763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9617    0.1204    1.1180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5284   -2.5309    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1111    3.3663   -0.1569 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468    0.0040   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617   -3.6851    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6118   -2.4329   -0.2816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0203   -2.0063   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297    3.2700   -0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1717   -1.6641   -1.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5947   -0.4117   -0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 24  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 14  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  8 10  2  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  2  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 15  2  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54719647

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.53
10 -0.14
11 -0.15
12 -0.15
13 -0.15
14 -0.29
15 -0.3
18 0.15
19 0.15
2 -0.57
20 0.15
21 0.15
22 0.15
23 0.15
24 0.45
25 0.15
26 0.15
3 -0.48
4 0.12
5 0.03
6 0.44
7 0.62
8 0.05
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 15 hydrophobe
1 2 acceptor
6 3 4 5 7 8 10 rings
6 4 5 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0342F49F00000001

> <PUBCHEM_MMFF94_ENERGY>
41.4349

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.394

> <PUBCHEM_SHAPE_FINGERPRINT>
10756046 5 18410291372272476429
10967382 1 18266180728060840826
11206711 2 18335430023367240374
11578080 2 17559933525105926033
12202030 40 16557913286344900022
13140716 1 18337961082197429632
13380535 76 18122062271942043178
14178342 30 18267853987284629936
14251711 518 17902796262629178403
14251717 144 18339072821586482511
14617773 55 18059308616307074873
15001771 113 18339640027773158397
16945 1 18337120050228021186
193761 8 18337958895837496968
20645476 183 16741191905981145030
20645477 70 18340481274955499607
20871998 184 17836654019789581339
21501502 16 18410860923379621640
21634736 98 18412260631704366943
22112679 90 17846791714866728859
2334 1 18409738378005819552
23388829 49 18412536617849880114
23419403 2 17254771747258421424
23552423 10 18409172095004509905
23559900 14 17765434245877445086
238 59 17544710928163436063
25 1 18119521283385258423
257057 1 18120077399734702730
2748010 2 18408610253326997024
34934 24 17974850566843132466
63268167 104 18196655309575948667
6338986 31 18267287768924912495
6992083 37 17910123408121510761
7364860 26 18341891917723030720
7832392 63 18195249901518320217
81228 2 17978223868427673571

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.62
3.11
0.79
2.8
0.77
0.03
-1.78
1.21
-1.08
0.02
0.34
-0.11
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
625.817

> <PUBCHEM_SHAPE_VOLUME>
160.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$