15098525
  -OEChem-04262417463D

 39 39  0     1  0  0  0  0  0999 V2000
    0.1321   -2.0578    1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    0.9069   -0.5579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5193   -1.9013   -1.8398 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9676   -0.7373    2.6700 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3489   -2.1991   -0.6596 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9135    1.8165   -0.4162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0449   -0.2754    0.1219 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1918    0.1368   -0.8070 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6972    0.1457    0.4440 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6075   -1.2821   -1.2119 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0444   -2.1612   -0.0277 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0894   -0.7310    1.5455 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4827   -1.9140    0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0420    2.2511   -0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0378    0.6020   -0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3300    3.0256   -0.0078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3354   -0.1011   -0.5771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0599    4.4756    0.3515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448    0.5954   -1.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8524    1.1315    0.8779 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968   -1.2399   -1.9698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9799   -3.2067   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8553   -0.3093    1.9020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.8840    0.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.5576    1.2707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.2643    0.1888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1426   -2.1737   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4663    2.7047   -1.0568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4912    2.3460    0.6934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.7235    2.3411 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9103    2.5459    0.7898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    2.9759   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2364   -3.1369   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1296    0.6363   -0.7230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2278   -0.6987   -1.4864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6106   -0.7524    0.2573 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5102    4.9822   -0.4481 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0028    5.0096    0.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4737    4.5505    1.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  1  0  0  0  0
  3 27  1  0  0  0  0
  4 12  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  1  0  0  0  0
  5 33  1  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 13  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15098525

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
18
23
36
28
22
52
54
44
11
9
4
43
46
27
41
31
15
24
40
32
14
39
49
48
47
17
10
30
53
37
21
2
25
16
51
19
7
50
26
38
33
3
42
45
35
5
20
6
13
34
12
8
29

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.56
10 0.28
11 0.28
12 0.56
13 0.28
14 0.28
15 0.57
17 0.06
2 -0.56
26 0.37
27 0.4
3 -0.68
30 0.4
33 0.4
4 -0.68
5 -0.68
6 -0.57
7 -0.73
8 0.28
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00E6629D00000001

> <PUBCHEM_MMFF94_ENERGY>
41.3276

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.947

> <PUBCHEM_SHAPE_FINGERPRINT>
10764073 3 13559834266459618125
12592029 89 18268149932064280192
13024252 1 16759741135619975074
13134695 92 18264764368084475743
14614273 12 17120032361326513356
14617773 55 16887514827611724506
14787075 74 18041562425704871350
14817 1 8268170129203399667
16945 1 18262233305402943819
19010151 120 18195529190409820954
20473742 2 18335973216508068935
20671657 53 18127977407923115535
21524375 3 18196653110410775101
220403 375 18119814869779321144
2306618 200 16978163484091110648
23402539 116 18049997792724003806
23419403 2 17971221272011787547
23728640 28 17617084150568335088
2748010 2 17971495114905426667
3250762 1 18189349028781429115
5939293 188 18266732485509200741
7364860 26 18410849954312735605
81228 2 17325791183545343908

> <PUBCHEM_SHAPE_MULTIPOLES>
330.23
4.76
4.12
1.48
2.1
0.98
-0.72
4.7
0.7
-4.48
0.23
0.53
-0.78
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
650.582

> <PUBCHEM_SHAPE_VOLUME>
194.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$