54676757
  -OEChem-04262407343D

 33 35  0     0  0  0  0  0  0999 V2000
   -4.8640    1.4646   -1.1918 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.8086    1.0319    1.4632 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7481   -3.3657   -0.4317 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    0.3361    0.0745 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    1.5865    0.1816 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6964    2.3381   -1.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6150    2.8954   -0.1640 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3259    0.1667    0.7557 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0988   -0.6649   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6414   -1.1736    0.5877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4990   -1.8497   -0.8320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6626   -1.3238    1.3158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2394   -2.1057   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7836   -0.5800    0.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4829    0.4037    1.3460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.8728   -0.6738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5236    1.0943    0.7253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1658   -0.1823   -1.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651    0.8013   -0.5951 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9454    1.5909    1.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6649    2.8227   -1.0196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4020    1.9761   -2.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6062    2.8957   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8559    3.7547    0.4497 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0502   -0.4561   -1.1666 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666   -2.6188   -1.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5414   -1.0033    2.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9492   -2.3820    1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2282    0.6432    2.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6006   -1.6427   -1.2326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3554   -3.8496   -1.0161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0682    1.8603    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4335   -0.4115   -2.3217 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  8  2  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  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
  9 11  2  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  2  0  0  0  0
 16 30  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54676757

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.19
10 -0.12
11 -0.15
12 0.28
13 0.08
14 -0.14
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.19
2 -0.57
20 0.1
21 0.1
22 0.1
23 0.1
24 0.1
25 0.15
26 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
32 0.15
33 0.15
4 -0.32
5 0.05
6 -0.2
7 -0.2
8 0.62
9 -0.04

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.6

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
03424D1500000002

> <PUBCHEM_MMFF94_ENERGY>
45.424

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18333725845164699629
10764073 3 16970492827176793888
10871710 139 16459410655443060940
12730499 353 18335147475244993019
13134695 92 17971460815655920634
13464514 151 18408891732751448000
13583140 156 17604425327310851810
14250199 8 18339645525468434313
14508225 48 17908161884495978486
15163728 17 17752229402889447532
15342168 16 18262810660903639773
16752209 62 16128084539257505775
16945 1 18339089163826397538
17134986 127 18409728473763651822
17539 30 16754379307043566414
18186145 218 18341063981393920062
18219364 16 18261404385236198561
18981168 100 18041861595656444229
19862831 5 17561082509918326919
21486144 27 18260270733039804991
21524375 3 18262512736027781002
2255824 54 18341331080841375630
22907989 373 17547860010779282948
23114952 82 18337674117983164324
231179 274 18113335301859817960
23557571 272 17241065248703099115
23598291 2 17702677544339536289
238 59 18201435934293172268
25 1 18410865355965011570
26353 1 17409966564142496262
27216 239 17532095084348712409
2748010 2 18195549166629704034
3060560 45 18341611465170589614
3082319 5 17775283850582734539
474 4 18409729568848274545
8988823 20 8358242745280722593

> <PUBCHEM_SHAPE_MULTIPOLES>
367.02
7.52
2.91
1.31
4.1
0.43
0.08
-5.39
-2.65
-2.72
-0.59
0.72
-0.11
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
792.522

> <PUBCHEM_SHAPE_VOLUME>
201.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$