54661304
  -OEChem-04192421323D

 51 54  0     1  0  0  0  0  0999 V2000
    2.2517    3.3766   -2.1899 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2966    0.5058   -2.0950 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1078    0.7455    3.2799 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7105   -3.0213   -1.7604 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8348    0.9084    0.9948 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6519   -1.3856   -0.4688 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420    0.3771   -0.0188 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2940    1.0622   -0.3793 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0480    1.6168   -1.1122 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1303    1.2822   -0.1632 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4893    0.3685    0.9074 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6290   -0.3534   -0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6391   -1.0754    0.4525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1578    3.1264   -1.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996    0.6779   -0.8789 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5417    1.0563    2.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5905   -0.1929   -0.4615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1802   -2.0382    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8347   -2.6861   -0.9635 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6270    0.8837   -0.7564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2598   -1.0154    0.6333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2112    1.2380    0.6083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0130    0.0030    1.4876 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.6504    2.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0485   -3.3891    0.4349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8893   -3.7214   -0.4572 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.7072   -0.4621 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    1.1478   -2.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827    2.2031    0.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0253    0.4425    1.8717 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5905   -0.6695   -0.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7463   -0.3806   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3266    3.6574   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    3.5157   -1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3960   -0.8030   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2549    0.6243    0.9628 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9686   -1.8273    1.6197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4203    0.4688   -1.3906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2145    1.7612   -1.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5558   -1.6063    1.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9821   -1.7077    0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2660    1.5200    0.5317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6747    2.0904    1.0414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4277    0.2677    2.3757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9680   -0.4041    1.8355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8547    2.6453    1.5812 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5493    1.0011    1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3782    1.7456    3.0185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3023    4.3392   -2.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7394   -4.1325    0.8166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9951   -4.7360   -0.8224 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54661304

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.68
10 0.06
11 0.44
12 0.3
13 -0.03
14 0.28
15 0.57
16 0.57
17 0.3
18 -0.15
19 0.62
2 -0.57
24 0.06
25 -0.15
26 -0.14
3 -0.57
36 0.37
37 0.15
4 -0.57
49 0.4
5 -0.66
50 0.15
51 0.15
6 -0.47
7 -0.73
8 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 7 donor
5 17 20 21 22 23 rings
6 6 13 18 19 25 26 rings
8 5 6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
2

> <PUBCHEM_CONFORMER_ID>
034210B800000001

> <PUBCHEM_MMFF94_ENERGY>
70.4817

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.678

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18201151173666753122
10863032 1 16342845698184754068
11578080 2 17554059019136250112
11582403 64 16055454253805524178
12035758 1 18340194242343673842
12422481 6 18195501771649879290
12553582 1 17974854969527748991
12633257 1 17821721754732220777
12778500 126 17842021917872744361
13533116 47 18201721701028914635
13583140 156 17846771936853677393
14178342 30 18270386317546457519
14955137 171 17822279202716757800
16945 1 17824237488543642796
17492 54 17898886524235766222
17980427 26 17130113556188146064
20739085 24 18335699403800597368
21120745 212 16907800839051993102
22149856 69 18340505447790947907
22182313 1 18118388567149124021
23419403 2 17984120588295368236
23558518 356 16526392869426532396
23559900 14 18335988554437623917
25222932 49 16446175688525425859
2748010 2 18046608041319423237
3323516 105 18262533485183982735
394222 165 15266483184315346962
427121 178 18201148953194827378
6287921 2 18189916355912861783
6443956 14 18189912915369764205
6823239 73 18114475457127255867
9981440 41 14397247911567488266

> <PUBCHEM_SHAPE_MULTIPOLES>
496.65
7.62
3.84
2.16
12.88
2.63
0.97
-2.73
2.5
-3.46
-1.78
-1.96
-1.14
1.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
1068.586

> <PUBCHEM_SHAPE_VOLUME>
271.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$