54684096
  -OEChem-04192405553D

 28 29  0     0  0  0  0  0  0999 V2000
   -0.7251    2.2116   -0.0505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7753   -2.4577    0.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4130   -1.8007   -0.0175 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8536    0.0924    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3628   -0.1138   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4379    0.8635   -0.0222 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0061    0.5536   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3911   -0.7946   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9413   -1.5531    0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2619    0.8509    1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3072    0.8255   -1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0188    1.5243    0.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7398   -1.1679   -0.0200 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3681    1.1549    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7283   -0.1889    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3912   -0.8618    0.0338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9566    1.8989    1.2970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8675    0.3640    2.1707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550    0.8494    1.3615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0248    1.8789   -1.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4020    0.8017   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9261    0.3330   -2.1443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7256   -2.7676   -0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7759    2.5840    0.0516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0277   -2.2159   -0.0317 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1373    1.9217    0.0583 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765   -0.4724    0.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6769    2.3643   -0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 28  1  0  0  0  0
  2  9  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 23  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  2  0  0  0  0
  8 13  2  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54684096

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
23 0.37
24 0.15
25 0.15
26 0.15
27 0.15
28 0.45
3 -0.55
4 0.14
5 -0.12
6 0.05
7 0.03
8 0.12
9 0.62

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 donor
1 2 acceptor
1 3 donor
3 4 10 11 hydrophobe
6 3 5 6 7 8 9 rings
6 7 8 12 13 14 15 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>
15

> <PUBCHEM_CONFORMER_ID>
034269C000000001

> <PUBCHEM_MMFF94_ENERGY>
40.5023

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.471

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18338512057745014964
10967382 1 18410573959624324942
11132069 177 18411130359958432784
11471102 20 18410569548476751244
11543360 7 15769484426189479752
12382932 28 18411699932513989312
12491281 212 18341623632474835280
12730499 353 17898277317996211293
12932764 1 17894344488697720890
13140716 1 18410575127897783826
13221675 6 18410013213063083458
13380535 21 18338528528965551238
13380535 76 18413105052476733358
13583140 156 16877933949596401073
13897977 150 18340484560051131436
14144814 61 18412265017008225360
14289901 80 16298398958391562761
14325111 11 18410855490330219328
14897335 6 18411974788925049574
14911166 2 18411135801528996734
15309172 13 18410297969394717499
15775835 57 18409737278604649720
16945 1 18338517443570551214
17844478 74 17822300067335221165
18186145 218 18341616979607507788
193761 8 17834114521412173429
20201158 50 18341611499503622590
20510252 161 18054793046357839642
20588541 1 18413393120307039766
20645477 70 18265043648417605919
21267235 1 18338526329789665642
21501502 16 18338517572593643398
2334 1 18194401319212969302
23402539 116 18271795796536659612
23402655 69 18341880862989141565
23463225 33 18408323310930414312
23493267 7 17386002815325724737
23559900 14 18343305895015972252
25 1 18263916657820918821
2748010 2 18267586982116237422
353137 74 18337950086817277473
5104073 3 18338514252984662824
528886 8 18411695504376339802
53812653 166 18342454885136052144
63268167 104 18412543206313790593
6333449 129 18340486763205862966
69090 78 18411414029563328247
7364860 26 18269836428752392846
74978 22 18340206383582910880
81228 2 17975410540384549059
8809292 202 18334580161414940250

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.9
2.07
0.82
0.78
0.56
-0.01
-1.21
-0.02
-0.17
0
-0.73
-0.18
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
628.144

> <PUBCHEM_SHAPE_VOLUME>
160.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$