61743
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.4977    2.0982    0.1147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6074    0.4373    1.3899 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1332   -1.1621   -0.3453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2754   -1.7003   -0.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1904   -1.7226    0.6095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792   -1.1600    0.2871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291   -1.1567   -1.0465 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6558    0.3640    0.4244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3941    0.3714   -1.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0323    0.9072    0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8138    0.9392    0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3267    1.7845   -0.7904 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1060   -0.0769   -0.2309 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4168   -1.3792   -1.3820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2524   -2.7917   -0.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508   -1.5386    0.9695 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9239   -1.4817    1.6455 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2187   -2.8154    0.5276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3068   -1.5731   -0.7761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1011   -1.5000   -2.0626 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657   -1.4543   -0.7306 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3068   -1.6254    0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3502    0.6548    1.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9594    0.8475   -0.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1498    0.6623   -1.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4545    0.8372   -1.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287    0.5687    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3427    2.1433   -0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5688    2.1578   -1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    2.4834    0.9663 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>
0000F12F00000050

>  <PUBCHEM_MMFF94_ENERGY>
7.0642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 111 18409445912355179678
10681291 71 18343033172053807401
11769659 78 9223230758501533430
122479 349 18337392647523044875
13618510 140 18411698755561289136
13897977 13 18409453574740379065
14123255 52 18410576154199898740
14123260 362 18413109489219881804
14251710 61 8574713524641062328
15239191 94 9295292763597143582
15342168 16 18335704914433568229
15775835 57 18412824668284357848
17834072 32 18339644442968377373
18186145 218 18335420158444773590
19107657 9 18408321116407990924
201361 129 18333727997064523714
20653085 51 18272089331982341511
20671657 53 10807932665437368178
20711983 171 18202560683402097822
20828058 19 8718823180508942475
22485316 2 10087653602135760366
23557571 272 18055638562136448511
23590187 138 18412550937292112976
27216 239 18186805798504429529
44154327 71 18340206271850879945
57483677 103 18410295838916982252
8199 26 18410855460402780220
9882013 296 17095813225316888050

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
7.97
2.19
1.04
5.29
0.19
-0.01
5.55
-0.49
-0.22
-0.01
-0.48
0.07
-1.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.021

>  <PUBCHEM_SHAPE_VOLUME>
148.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
