5381212
  -OEChem-03252318203D

 40 42  0     1  0  0  0  0  0999 V2000
    0.6202   -2.4625   -0.5182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0833   -1.3158   -0.3620 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3321   -0.8807   -0.4621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2840   -1.0792   -0.6888 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4975   -1.5141    0.1034 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9175   -0.5833    0.0507 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2772    0.8689   -0.2690 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8680   -1.3947   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7668    0.9017    0.0764 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4422   -1.7166    1.5871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4008    1.9323    0.4164 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7583   -0.4007    0.2823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1834   -0.5044   -0.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153    1.1882    1.5295 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0134    1.9462   -0.1357 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4039    1.0873    0.0969 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0200    1.4123    0.5826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1688    2.5152   -1.5195 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3891   -0.6853   -1.6899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8292   -0.7227    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2147    1.0118   -1.3584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8186   -1.1036   -1.5423 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3472   -2.3812   -0.4555 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2811    1.6086   -0.5841 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4349   -0.7881    2.1556 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5525   -2.2820    1.8915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2955   -2.3145    1.9279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3837    1.7573    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    2.9262    0.2779 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7858   -0.5329   -0.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949   -0.6388    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8357    2.2088    1.8084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1937    1.0835    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6172    0.4949    2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5406    1.3407   -0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1207    1.6944    0.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8178    1.1321    1.6114 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1991    2.8036   -1.7442 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5674    3.4248   -1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8393    1.7959   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 13  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  0  0  0  0
  8 12  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5381212

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
38
34
42
24
1
40
47
22
30
39
17
44
11
12
25
41
36
35
46
8
20
37
26
43
21
5
15
33
45
14
23
29
10
18
31
4
6
27
19
28
16
32
7
13
9
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.3
10 0.09
11 0.14
13 0.66
15 -0.28
16 0.14
17 -0.29
18 0.14
19 0.1
2 -0.43
3 -0.57
37 0.15
4 -0.05
5 -0.04
6 0.38
8 0.09
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 3 acceptor
5 2 6 7 9 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
00521C5C00000002

> <PUBCHEM_MMFF94_ENERGY>
38.3182

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18342170072932660095
10382601 240 18262808367385686448
10863032 1 17703792500817323760
10967382 1 18340203089348237182
10980938 120 18410573963898245218
11086676 242 18192715531806637272
11132069 177 18340761525523048138
11578080 2 17460304452445036748
11806522 49 18341607165908020775
12011746 2 18408882953801274614
12382932 28 18271244902593315849
12696612 119 18409455760367094749
13132413 78 18341052925789884948
13140716 1 18412548695223920824
13221675 6 18412261697009009434
14251717 144 18411132567244523351
15196674 1 18413387618585867312
15375462 189 18189059698325098579
15536298 74 18202001036357563724
15775835 57 18343026609586437160
15848702 151 17703235005509584382
16945 1 18054786182920913984
17492 54 18114755927055089940
20645476 183 17538292030350620965
20645477 70 18262793085986862581
20691752 17 18040722437117104008
20905425 154 18340204081570221740
21267235 1 18341338837488813822
21501502 16 18342459210115287097
2334 1 18340203089363989940
23388829 49 18412545396836990133
23402539 116 18339071571956955030
23419403 2 14858010078567799179
23463225 33 18410292527470979060
23558518 356 17540243680896560930
23559900 14 18055345847267149598
2748010 2 17116069188732975854
3286 77 17703779315431229602
474 4 18260832656242854333
537710 114 18412545443907446644
7364860 26 18343581871263347573
7832392 63 18128825139909480505

> <PUBCHEM_SHAPE_MULTIPOLES>
352.82
5.95
2.65
1.13
2.44
0.41
-0.21
-0.64
-0.45
-1.07
0.36
0.07
0.15
-0.7

> <PUBCHEM_SHAPE_SELFOVERLAP>
735.201

> <PUBCHEM_SHAPE_VOLUME>
201.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$