54161136
  -OEChem-05231303523D

 31 30  0     1  0  0  0  0  0999 V2000
   -1.5566   -2.0334   -0.6525 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0024   -1.8735    1.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    0.7968    1.5505 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5945    2.8332    0.6492 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1304    1.8526   -1.8000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1417   -0.1077   -0.6199 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0837    0.5069    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4123   -0.1197   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3472    0.8494   -0.7497 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5901    0.5109    0.4003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5305   -1.4391    0.0198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6586    1.6161    0.5264 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9102   -0.1259   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0275   -3.2667   -0.1003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1739   -0.3826   -1.6379 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    1.5780   -0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9776    0.4346    1.1798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2584    0.3035   -1.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5469    0.0154   -1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3960   -1.1990   -0.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6297    1.5864    0.1923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4528    0.3939    1.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9509    1.3832   -2.6869 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9826    2.3958   -1.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9152   -1.1967    0.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0936   -0.0008   -1.0761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7381    0.3404    0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2027    1.2989    2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8420   -3.6325   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4120   -3.1058    0.9114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253   -4.0107   -0.0959 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 12  1  0  0  0  0
  3 28  1  0  0  0  0
  4 12  2  0  0  0  0
  5  9  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54161136

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
158
109
138
45
162
104
31
137
71
144
145
14
140
5
85
149
92
57
117
156
91
47
159
127
111
62
13
163
113
152
105
83
55
135
93
112
48
141
19
151
143
132
51
136
43
161
76
68
79
148
53
108
60
100
150
96
128
139
8
155
26
101
20
118
30
122
69
75
146
133
23
61
87
46
129
157
39
28
2
84
126
10
107
82
95
56
147
54
36
49
131
16
67
34
124
88
90
97
66
77
154
78
102
115
94
103
4
38
58
123
72
64
18
74
119
21
17
89
33
52
27
7
65
120
22
63
80
70
110
106
35
73
9
29
6
37
134
130
125
116
12
160
15
32
86
42
81
50
121
153
99
98
59
40
3
11
25
44
24
142
114
41

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.43
11 0.66
12 0.66
14 0.28
2 -0.57
23 0.36
24 0.36
28 0.5
3 -0.65
4 -0.57
5 -0.99
6 0.06
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 13 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 12 anion
4 6 7 8 10 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
033A6EF000000001

> <PUBCHEM_MMFF94_ENERGY>
14.9215

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.655

> <PUBCHEM_SHAPE_FINGERPRINT>
11357001 24 18412265068537400330
12423570 1 14529979787110150879
12932764 1 18040428881183431672
13024252 1 15502091947094075901
13134695 92 17623846134447242367
14817 1 12920796145400636429
15490181 7 18116711803300521854
16945 1 18269855201536939925
18410436 195 17838055171249886911
20379382 53 17329720816538702949
20510252 161 18266451186942270674
20524608 308 18343585127281321598
21296965 67 18050562151342204687
21339142 149 18059845160764532836
21501502 16 18266467688243804772
21524375 3 18190462658098315776
23402539 116 18059571434172886815
23419403 2 17627768032098577241
23526113 38 17691087824331311143
257057 1 17908139128830620951
2748010 2 17974300823660821983
305870 269 17979075985760250872
58734987 24 18342739641309625047
58734987 33 17765437930109571795
81228 2 18263089958120843762

> <PUBCHEM_SHAPE_MULTIPOLES>
259.66
5.35
3.02
1.14
10.19
1.01
0.09
0.65
-0.43
-3.84
-0.14
-0.62
-0.49
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
493.19

> <PUBCHEM_SHAPE_VOLUME>
159.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$