15758207
  -OEChem-04242409053D

 27 27  0     0  0  0  0  0  0999 V2000
   -0.0355    1.6077   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5377   -0.0090    1.3681 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7455   -0.8715   -0.8932 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9042   -0.5556    0.1573 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4808   -0.2693   -0.9269 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4694   -0.2376    0.2334 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070    0.7728    0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.4038    0.0617 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013   -0.3558    0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9717    0.1268    0.2866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520   -1.4418    0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7884    0.9215   -0.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5291   -1.2450    0.0729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    1.1182   -0.2730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0358    0.0348   -0.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5889   -1.0096   -0.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5006   -0.7402    1.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5100    1.5326    0.9223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5606    1.3109   -0.8181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6169   -1.5182    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7679   -2.4429    0.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1816    1.8085   -0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2068   -2.0885    0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5619    2.1144   -0.4477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1081    0.1880   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9856   -0.2866   -1.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3072   -0.1027   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3  5  1  0  0  0  0
  3 27  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  1  0  0  0  0
  5 26  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  2  0  0  0  0
 12 22  1  0  0  0  0
 13 15  2  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15758207

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
48
49
29
32
30
45
21
44
37
40
16
31
39
1
46
23
19
25
15
28
3
34
33
24
11
38
13
42
27
26
5
20
22
6
41
43
35
47
4
8
7
36
10
12
17
9
14
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.57
10 0.57
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.37
27 0.4
3 -0.44
4 -0.55
5 -0.39
6 0.06
7 0.06
8 0.57
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
6 9 11 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>
6

> <PUBCHEM_CONFORMER_ID>
00F0737F00000002

> <PUBCHEM_MMFF94_ENERGY>
37.1944

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 18333736823095365633
10912923 1 17312820480963828976
11128504 68 17385732413122408324
13288520 33 18410857677054025127
13533116 47 15985110687100903350
13675066 3 18059851800641528112
13760787 5 16225761909136112122
14123238 8 16298105388755174422
14251718 22 18334018319710514524
14251731 8 18334856104114850109
14455015 7 17775293750661894974
14573314 32 18272373035851439036
15042514 8 18194405713751172243
15242439 84 18343019986456508393
17804303 29 18409448124421761513
17834072 33 17676769850453758286
17834072 8 18408038503006458221
17834076 25 17094962143430053186
17844677 252 18202289108256777056
17870717 6 18410301298026208919
18186145 218 17530959228522859812
1986462 14 18408886243672383037
200 152 16988843865038234425
20279233 1 18060707199455798655
20645477 70 17275109401590730958
21267235 1 18334864948185768027
2297311 6 18411145727214345805
23175994 123 17775287183751988113
23402539 116 18272643559373759861
23557571 272 18341057315272777029
23559900 14 18341608256756101408
23590187 130 18334295344652824061
26918003 58 16917071065870880694
300161 21 17240478130847247176
3004659 81 18114747045532550946
3545911 37 18410012118152248143
4214541 1 18409729556338055361
42788 4 18410011043919917696
4990 188 18412548699830241158
5104073 3 18337110184957278849
522135 26 16443061695390621032
542803 24 16081085974261566413
573450 72 18114168723067874673
57483677 66 18202280303547322982
58051976 100 18260265287005657239
68521 5 18335983082043237885
90127 26 18261118495191486480

> <PUBCHEM_SHAPE_MULTIPOLES>
281.12
12.6
1.27
0.8
9.3
0.05
0.04
-2.4
-1.27
-1.11
-0.05
0.89
-0.06
0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
573.04

> <PUBCHEM_SHAPE_VOLUME>
161.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
