61204
 OpenBabel05082101303D

 33 33  0  0  1  0  0  0  0  0999 V2000
    0.5107    0.2122   -0.2306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8328    2.3942   -0.7557 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1496   -1.0646   -0.0196 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0690   -2.0741    0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1960   -0.9460    1.0844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9583   -2.2209   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1223    0.2484    0.8630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -0.8977   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    1.0298   -0.3949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866   -0.3835    0.2011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974    1.2961   -0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1029    0.9518   -0.0116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8310    1.4545    1.2253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6223   -1.3699   -0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -1.8221    1.2912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5389   -3.0535    0.4996 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7785   -1.8715    1.1586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6990   -0.8113    2.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4713   -2.5675   -1.6994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6886   -2.9892   -0.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1644   -0.0880    0.8151 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0542    0.9130    1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -1.1268   -1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0818   -0.1488   -1.5771 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0842    0.4943   -1.3003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.9876   -0.3846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6868   -0.2300    1.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1142   -1.1323    0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3741    1.7086   -0.3258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8264    0.8487   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3249    2.4081    1.0147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1324    1.6079    2.0539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5938    0.7385    1.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 11  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 14  1  6  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  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  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61204

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
185
177
223
24
148
27
206
60
196
202
11
124
179
4
212
209
28
175
3
197
16
53
194
7
218
162
51
211
18
210
195
17
47
174
180
31
189
23
186
167
220
2
113
187
9
199
42
216
116
201
89
182
143
29
217
181
39
221
15
137
69
172
214
63
44
224
38
222
129
207
59
104
14
114
183
41
37
12
106
203
35
134
188
166
168
176
66
8
157
198
91
213
67
117
20
49
50
204
97
205
93
98
72
208
92
112
75
193
70
138
184
32
100
71
21
191
125
192
161
103
10
40
102
190
26
68
6
135
107
153
105
132
95
219
54
140
64
73
178
58
136
19
145
215
46
79
83
155
109
33
152
200
101
80
94
87
84
150
85
77
108
127
81
119
25
62
121
115
130
171
170
5
118
169
149
78
147
22
34
158
146
45
88
165
74
122
120
163
111
141
48
139
61
160
57
154
13
128
133
65
36
159
156
82
99
86
123
30
43
52
56
96
164
142
55
90
173
131
76
144
151
110
126

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
5 4 6 8 10 12 hydrophobe
6 1 3 5 7 9 11 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000EF14000000B1

>  <PUBCHEM_MMFF94_ENERGY>
19.2744

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18193566557785219515
10465860 228 18127981810507005059
10980938 120 18334857182156831623
11086676 242 18114734928801795416
12202030 40 14635131396511019938
12491281 212 18337389465005013058
12696612 119 18260831513892278063
13618510 140 18411985741292244381
15775835 57 18202283585118368161
16945 1 18047747393343632262
17357990 137 18411421712922035214
17844478 74 16732693939592114510
20539926 19 18341622515989319729
21524375 3 18341892996108286911
22094290 62 18409166610283722130
23557571 272 16629955655103480255
2748010 2 17401182496896977358
276578 36 18201165347290665763
568465 68 16588013581075360042
63268167 104 18042665368789821414
6992083 37 18336815476769376174
7832392 63 18412544344611960238
94968 8 8430011158827875553

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
5.41
2.38
1.09
2.81
0.25
0.12
-2.82
1.84
0.35
-0.37
0.12
-0.05
-1.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
493.729

>  <PUBCHEM_SHAPE_VOLUME>
154.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
