53481649
  -OEChem-09042100453D

 54 53  0     1  0  0  0  0  0999 V2000
    2.2978   -0.0674   -0.7660 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4181    0.9214    1.1237 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6160    3.3208   -0.4351 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6102    1.5978    1.0629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0899   -0.4987   -1.2863 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3066   -2.1634    0.1164 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.5195   -0.9638   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6216    0.1892   -0.2863 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2506   -3.2996   -0.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8637   -2.6709   -0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -1.8405    1.5934 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0938    1.5588   -0.7781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2242    0.4743    0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0374    0.0102   -0.5987 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2850    0.3558    0.0472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.0832   -0.4051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7597    0.5010    0.4319 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2180    2.2156    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3434    0.4249    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0726    0.0958   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6108   -0.0780   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8696    0.2044    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1099   -0.3708    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3172   -1.2471   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -0.6916   -0.6461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5989    0.2574    0.8011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0672   -4.1667    0.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2795   -2.9468   -0.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0446   -3.5451   -1.3459 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1948   -2.0507    0.5863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8285   -3.6864    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5873   -2.6927   -1.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6551   -2.7889    2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -1.2817    2.0226 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124   -1.2890    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2507    2.2622   -0.7712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4122    1.4850   -1.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1612    0.0311    1.2465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1830    1.5624    0.3776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0780   -1.0770   -0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0743    0.4903   -1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6205    0.5414   -1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5758   -1.0033   -0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7070    0.0319    1.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7676    1.5888    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2582   -0.0303    1.5514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3915    1.5128    0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7037    0.3908   -1.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5249   -1.1581   -0.3044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7653   -0.2325    1.6938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9935    1.2858    0.8226 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2594    0.0650   -0.9650 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9978   -0.1556    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0289   -1.4569   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 18  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  1  0  0  0  0
 14 40  1  0  0  0  0
 14 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 21 22  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 23  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
 23 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
53481649

> <PUBCHEM_CONFORMER_RMSD>
1.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
8
124
23
45
128
11
36
49
104
119
38
12
122
74
46
6
42
41
53
86
30
33
69
106
21
1
87
105
100
20
65
7
24
39
95
34
47
40
52
63
93
83
56
70
32
114
29
98
19
50
90
61
48
120
80
91
13
117
84
75
97
109
25
37
64
16
101
111
78
10
81
96
44
73
108
66
76
121
54
9
62
51
113
102
79
85
31
125
4
112
27
127
82
89
123
92
14
22
107
2
77
88
94
116
99
43
28
59
57
60
58
35
72
68
18
5
118
103
67
17
110
126
15
55
71
26
115

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.43
10 0.5
11 0.5
12 -0.11
14 0.06
15 0.66
17 0.06
18 0.91
19 0.06
2 -0.57
20 0.45
3 -0.9
4 -0.9
5 -0.57
6 -1.01
7 0.5
8 0.28
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
14

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 23 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
3 3 4 18 anion
4 13 14 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
3

> <PUBCHEM_CONFORMER_ID>
033010B100000003

> <PUBCHEM_MMFF94_ENERGY>
40.7442

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.652

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18202566177382603143
10411042 1 18122064196784373718
10912923 1 17989211434131620073
11719270 70 17561084670830670767
12089408 11 18202003223624701409
13073987 5 18413108329726918081
13533116 47 18341611499392703490
13685833 64 18261114041758637171
13835254 42 18261109625784126349
13955234 65 18409444779043047954
14251764 18 17704071807568785845
14251764 46 14836129861895341596
14461889 52 18188773984247296098
15419008 91 17604134996560320805
15510794 2 17967536792427674027
1577012 14 17917706929514202879
16120349 18 18411134766647970221
17844677 252 18337394829150536709
19427546 62 18263365953241257852
20157964 124 18408886247962224900
20281389 69 18413672401209999077
20645477 70 18335419033237065102
20771845 65 18058727993386260786
21344244 78 18200862978010392672
220451 1 18060135470747375981
22224240 67 17967813882131810475
23081809 10 17989484122143274429
23522609 53 17844553109304198201
3004659 81 18201443545450026742
33532 11 18408886210020065451
34797466 226 16877951546235285567
4073 2 18263085573106999275
42630746 31 18408882945749299360
4340502 62 18334572473618425218
6025842 7 18411140238757695118

> <PUBCHEM_SHAPE_MULTIPOLES>
439
26.14
2.68
1.01
69.97
0.54
0.16
0.56
2.12
-9.63
-0.01
-0.54
0.1
-0.5

> <PUBCHEM_SHAPE_SELFOVERLAP>
834.112

> <PUBCHEM_SHAPE_VOLUME>
270.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$