11364960
  -OEChem-12282220393D

 50 49  0     0  0  0  0  0  0999 V2000
   -7.4617   -0.6650   -0.9652 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3422   -1.0894    0.9639 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6950    1.3721    0.3423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5483    2.1107   -0.3527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9415    1.2234   -0.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7192    2.2071    0.5066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589    0.4147    0.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9256    2.8608   -0.1768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2667    0.2212   -0.7859 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1539    2.8727    0.6875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3783   -0.5830   -0.1488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1042    1.9271    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0419   -1.3696   -1.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0456    0.7918   -0.2545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7168   -2.0385   -1.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9986   -0.1514   -0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0024   -2.6458   -0.4009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7363   -2.3578   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0259   -2.9658    1.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2222   -2.1353    2.3669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9632    1.9029    1.2638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3478    0.3749    0.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8764    3.1209   -0.6254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3035    1.5926   -1.2881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6589    0.7328   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200    2.2189   -0.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4823    2.7595    1.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9978    1.1927    0.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739    0.9192    1.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6697   -0.5666    0.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734    3.9061   -0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1012    2.4098   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9562   -0.3010   -1.6978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6738    1.2008   -1.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2590    3.6884    1.3979 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    2.0098    1.3048 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6653   -2.1196   -0.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5854   -1.0981   -2.0992 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1896    0.6748   -0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9360   -2.8472   -2.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0744   -1.3289   -2.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8712   -0.0361    0.3429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5551   -3.3748    0.1870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906   -1.1773   -0.5545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1806   -1.6265   -0.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3872   -3.9857    1.2858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0419   -3.0483    0.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808   -2.0694    2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8407   -1.1174    2.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6847   -2.5889    3.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 44  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7  9  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  2  0  0  0  0
 10 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 16  2  0  0  0  0
 14 39  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11364960

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
44
13
19
66
6
48
38
37
70
86
4
18
85
78
84
46
14
34
5
20
79
64
56
77
59
68
58
11
83
28
10
33
61
75
57
16
39
30
92
8
35
60
42
24
54
63
89
17
73
69
7
36
52
26
3
91
74
45
41
67
71
65
22
2
82
53
43
32
81
9
55
21
51
87
40
50
27
88
25
29
80
90
12
31
15
76
49
72
23
62
47

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.65
10 -0.29
11 0.66
12 -0.15
13 0.14
14 -0.15
15 0.14
16 -0.29
17 -0.29
18 -0.29
19 0.14
2 -0.57
35 0.15
36 0.15
39 0.15
42 0.15
43 0.15
44 0.5
45 0.15
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 20 hydrophobe
3 1 2 11 anion
4 13 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00AD6A6000000001

> <PUBCHEM_MMFF94_ENERGY>
7.8477

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
10316853 100 18335424603213685426
114674 6 18410290311758399960
12778500 126 16988572264397079225
12838863 1 18335976468642856930
13402501 40 18335424590671317720
13533116 47 18060139872667484729
13773456 30 18052254287422493952
14251740 57 18060422369961852470
14931854 50 18263938656981162446
15003188 105 18189331282446060314
15110567 62 18410294696376508126
15324115 91 16588303826338378970
15721738 202 17917998247975999531
19026451 147 18263637364856887074
20645477 70 18409163329298720168
21197605 99 18269837691045432182
444735 86 18335411340581184413
5312625 73 18410294705209302207
57359948 33 15865171530974817039
57828716 16 14346080888850977283
59755656 215 18040989666315106305

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
15.57
4.06
1.37
32.8
0.02
0.47
4.68
-4.47
-5.03
0.88
-0.7
1.05
1.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
745.739

> <PUBCHEM_SHAPE_VOLUME>
248.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$