69269997
  -OEChem-04182410333D

 45 45  0     1  0  0  0  0  0999 V2000
   -0.2036   -1.0977    1.0766 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.1055    1.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2000   -1.1041   -1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3230   -3.2285   -1.5031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9094   -3.2162    1.2899 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7860    2.4267    1.4555 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9852    1.4626   -0.5058 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1726    0.2023    0.6074 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6117    0.1767    0.0457 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8058   -0.9434   -0.9829 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2915   -2.2782   -0.4403 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1308   -2.1450    0.1081 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8744    0.7249   -0.3846 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    0.7567    0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5963   -3.4225    0.8034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3043    1.2500   -0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5412    2.4761    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6928    1.3186   -0.1155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8565    3.6949   -0.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7296    1.8405   -1.0977 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3015   -0.0154    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3238   -0.6981   -1.9365 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9684   -2.6426    0.3422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442   -1.9434   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    0.1214   -1.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6232    1.7489   -0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.4178    1.1250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5467   -0.2421    0.5979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7848    1.6366   -1.4868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -4.2728    0.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0445   -3.6557    1.6603 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9493    1.0053    2.2289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3301    0.5798   -1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0212    2.2441   -1.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6548   -1.2973   -0.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7008   -2.9324   -2.1892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9932    0.3230    0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6696    1.9748    0.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1849   -4.0381    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    4.0191   -1.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1838    4.5084    0.0809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6553    3.4614   -1.2818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4755    2.8496   -1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8009    1.1899   -1.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7151    1.8800   -0.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 32  1  0  0  0  0
  3 10  1  0  0  0  0
  3 35  1  0  0  0  0
  4 11  1  0  0  0  0
  4 36  1  0  0  0  0
  5 15  1  0  0  0  0
  5 39  1  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  1  0  0  0  0
 12 24  1  0  0  0  0
 13 14  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 18  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 20 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69269997

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
15
20
36
61
54
40
67
63
43
32
59
50
52
2
58
26
55
34
70
62
41
23
56
14
65
21
5
66
9
27
13
68
4
24
31
48
44
38
17
12
8
18
60
57
33
30
39
47
69
37
46
16
51
53
11
42
71
49
29
25
10
22
35
64
7
3
45
28
6
19

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.28
15 0.28
17 0.57
19 0.06
2 -0.68
29 0.37
3 -0.68
32 0.4
35 0.4
36 0.4
39 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.56
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 1 acceptor
1 2 acceptor
1 2 donor
1 20 hydrophobe
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 donor
4 13 14 16 18 hydrophobe
6 1 8 9 10 11 12 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
0420F9ED00000001

> <PUBCHEM_MMFF94_ENERGY>
36.5883

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.112

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 15512728416565584976
10871710 139 16818567197871177300
10930396 42 18046601466838090042
11132069 177 16763402475323550936
12532896 13 18335975467366278739
12730499 353 18261399889159741937
12788726 201 17395569953772401248
13149001 5 18267889240476766478
13955234 65 18263639564206832841
14614273 12 17766015160965954056
16945 1 18269852929520560146
20388580 30 17844244017386268549
20600515 1 15295448366160165249
20645477 70 18198050397133087981
21339142 126 17475515453054908912
21452121 199 17250602180460471859
21524375 3 18192694838317146816
22182313 1 18125457533720593054
2255824 54 18268421340001548317
22907989 373 17543624683304632085
23419403 2 17267558058277468341
23526113 38 18194692453692590899
23558518 356 17898290756004270442
23598288 3 17832969917403032464
23598291 2 17697043535364248273
238 59 18339927013567475675
239999 70 18341608154188238511
2748010 2 18197517313849538134
283562 15 17544484050916732990
3060560 45 18262797350609715319
3250762 1 18265909114624687734
350125 39 18052565419147506124
474 4 18411133649735186981
633830 44 18341043039587475117
7364860 26 18270954631523816701
81228 2 17755600560910397187
90316 7 17186994840029698650
9999458 23 18336544911436930693

> <PUBCHEM_SHAPE_MULTIPOLES>
371.39
6.89
4.64
1.31
12.94
1.48
0.13
-6.72
-2.55
-3.09
0.29
-0.34
0.28
1.73

> <PUBCHEM_SHAPE_SELFOVERLAP>
732.557

> <PUBCHEM_SHAPE_VOLUME>
219.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$