19057181
  -OEChem-05092416053D

 48 50  0     0  0  0  0  0  0999 V2000
    6.2922    0.3528   -1.3236 I   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8933   -1.3813   -2.0898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7340   -0.9648   -0.3236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6582   -1.7477    2.2764 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8040    0.8269    0.9151 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2467   -1.9992    0.0507 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2895   -0.0357    0.3854 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6270   -2.3575    0.2836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5292   -1.1573    0.2690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1208   -0.7247   -0.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7729   -0.4729    1.4596 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0122   -1.3546    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3666   -1.7207    1.0825 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9564    0.3923   -0.9137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6084    0.6441    1.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.3593    0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2001    1.0767    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8517    2.3519    0.2689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3589    0.9782    0.5489 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2432   -2.1815    0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2049    2.6529    0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0390    3.3407   -0.1492 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -3.1496   -0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672    3.9425    0.1619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4234    4.6303   -0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3716   -2.4851   -0.5634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5386   -0.8705   -3.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7764    4.9312   -0.2562 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.1582   -0.6839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7116   -2.8827    1.2428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156   -3.0800   -0.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9267   -1.9337   -0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3216   -0.7985    2.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501    0.7864   -1.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7983    1.1769    2.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2187    0.1825    0.0424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5807   -3.3777    0.6892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8502    1.9467    0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9275    1.9247    0.7805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0960    3.1243   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1045   -4.2047    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7195    4.1792    0.2902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2698    5.4001   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3328   -2.9306   -0.7798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6291   -0.9328   -3.1726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1947    0.1411   -3.4960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2464   -1.5128   -4.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1363    5.9356   -0.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 10  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  1  0  0  0  0
  3 29  1  0  0  0  0
  4 13  2  0  0  0  0
  5 19  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 32  1  0  0  0  0
  7 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 39  1  0  0  0  0
 22 25  2  0  0  0  0
 22 40  1  0  0  0  0
 23 26  1  0  0  0  0
 23 41  1  0  0  0  0
 24 28  2  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 25 43  1  0  0  0  0
 26 29  2  0  0  0  0
 26 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19057181

> <PUBCHEM_CONFORMER_RMSD>
1.2

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
48
67
56
59
19
82
22
39
73
64
11
71
74
45
84
51
63
10
37
80
75
33
58
18
14
78
40
41
27
50
26
15
61
55
47
21
25
68
16
23
52
53
31
44
81
30
65
43
62
12
85
20
83
49
72
42
35
32
66
76
38
36
79
54
46
5
77
28
69
13
57
17
60
24
34
29
3
2
70
6
7
8
9
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 -0.03
10 0.08
11 -0.15
12 0.12
13 0.62
14 -0.15
15 -0.15
16 -0.11
17 -0.15
18 0.09
19 0.54
2 -0.36
20 0.09
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.28
28 -0.15
29 0.17
3 -0.28
32 0.37
33 0.15
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
48 0.15
5 -0.57
6 -0.73
7 -0.54
8 0.44
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
5 3 20 23 26 29 rings
6 18 21 22 24 25 28 rings
6 9 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0122CA1D00000001

> <PUBCHEM_MMFF94_ENERGY>
81.1005

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10556698 54 17610575875161065349
10940486 97 17988914621705909367
11049842 53 17537737859680092188
11297750 10 17535495903847112154
11621639 179 18042954382157668357
12293681 160 17968378944618785402
12553582 1 18336820880017901195
12788726 201 18044661901923736874
13009979 54 17775281682051862371
13590594 115 18338521815837008297
13726171 33 14996842083682246223
138480 1 18338243755802156040
14347329 18 16517073039796993967
14508225 48 18340484474542065278
15081414 286 18410584997943464146
15276724 80 18194973941432825732
15439362 3 18338236088906354625
15775530 1 17464558750775306330
16087824 20 18121788218759348537
21304303 64 18338249192697840555
21814621 53 15430031020673067008
23536364 44 18045212752368242124
23559900 14 18339926034236064664
23929065 36 17905021692071446066
24771293 8 18201147850316913600
24771750 20 17901406793791200188
4017518 198 17769654532461235748
4280585 95 18339631261898096154
5081480 168 18410856581215145797
5171179 24 18341598292194955057
532947 4 18123761017744827104
5969126 39 18269266860444201110
7164475 11 18122065295921480958
7399639 24 17398408892526469130
9981440 41 17690277535595604225

> <PUBCHEM_SHAPE_MULTIPOLES>
575.3
12.54
5.49
1.7
1.93
7.99
-1.15
-6.06
-5.7
5.81
0.12
-2.68
-0.81
-0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
1219.81

> <PUBCHEM_SHAPE_VOLUME>
325.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$