61743
  -OEChem-10271502273D

 30 29  0     0  0  0  0  0  0999 V2000
   -5.7219   -0.6147    0.2131 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7148    1.4101   -0.0386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478    0.2164   -0.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8334   -0.6202   -0.0340 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -0.6253   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9735    0.2604   -0.1509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1124    0.2215   -0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2796   -0.5400   -0.1367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763   -0.6272    0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.3219   -0.2923 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6429    0.1938    0.0534 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773    0.4035    0.6153 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4561    0.9326    0.7231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4355    0.8053   -1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8380   -1.3481   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289   -1.1953    0.9002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7519   -1.2067    0.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7233   -1.3406   -0.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1438    0.7662   -1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0895    0.9802    0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9743    0.9705    0.6860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    0.8579   -1.0705 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2693   -1.2642   -0.9604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3349   -1.1230    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3322   -1.1858    0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4371   -1.3393   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5848    0.9029   -1.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3361    1.0424    0.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4413   -0.1594    1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5600   -0.1056    0.2368 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 30  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  2  0  0  0  0
 10 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61743

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
116
80
67
155
103
175
121
7
36
57
129
142
111
56
50
31
170
119
10
42
132
108
33
25
187
100
85
32
159
146
152
73
4
27
52
154
176
22
61
41
124
117
5
166
183
136
112
88
78
21
84
128
2
178
122
3
77
76
186
12
48
38
71
133
43
37
126
137
16
158
79
58
177
11
123
102
13
49
110
140
168
97
180
74
65
169
148
144
98
75
20
54
134
182
174
99
53
60
151
141
44
90
101
23
163
40
172
24
51
96
46
15
39
95
138
35
107
143
130
160
17
162
150
45
86
167
83
28
181
127
68
164
14
135
94
63
18
171
173
19
70
114
30
179
139
34
69
118
26
89
9
131
149
157
145
62
93
161
147
106
6
105
47
72
29
92
125
8
59
64
66
91
82
81
115
104
156
109
184
165
55
113
153
185
120
87

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.65
10 -0.29
11 0.66
12 -0.3
2 -0.57
27 0.15
28 0.15
29 0.15
30 0.5
8 0.14
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 11 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
0000F12F00000001

> <PUBCHEM_MMFF94_ENERGY>
2.1539

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18342738524538805486
117890 112 18341895169271944440
12091667 2 18343020003937135951
12714333 28 17131832075645164538
12815109 37 18060420218415332336
13533116 47 18339638941954035154
14123238 8 17967533471368057182
14251718 22 18131069341878403239
14251764 46 18113053848157509587
15242439 84 10735875080142193302
15501527 16 18272370879756770135
17834072 33 18130786793370774356
17834076 25 18260829306400413570
187816 3 14764349340165494342
20281389 69 18259982673947132580
20645477 70 17202775795922446038
20767249 13 14562529583125242622
20767249 213 18060419136183794064
21130983 4 18131071563099272960
220451 1 13110966417920196173
23402539 116 18411695504233954158
300161 21 17846491535323482678
366044 4 18408886243403877330
42788 4 18410293614308383222
59345606 91 18272932713271817640
8209 1 18411418419167402943

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
16.28
0.92
0.65
4.7
0.1
0.01
2.26
1.63
-0.57
0
0.31
0.01
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
428.662

> <PUBCHEM_SHAPE_VOLUME>
149.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
