5363120
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    3.6747    0.6823   -0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9520   -1.3446    0.4765 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1761   -0.2764   -0.7283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8472   -0.9980   -0.4789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7993    0.2510    0.5339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2242   -0.0868    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1231    0.3337    0.7336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1465   -0.0898   -0.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3564    0.1949   -0.6109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178    1.1056   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5599    0.1260    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3505   -0.2302    0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6766    0.3323    0.5797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0049    0.5666   -1.4097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446   -0.9759   -1.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9942   -1.8171    0.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5212   -1.4611   -1.4187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1543    0.6248    1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0830    0.3352    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4709    0.7477    1.6771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0185    0.4833   -1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0268   -1.1543   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5036   -0.2190   -1.6058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4348    1.1419    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2446    2.1208   -0.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2902   -0.1917   -0.5110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7439    1.1825    0.4634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -0.4525    1.1526 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5261    1.2282    1.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    0.5631   -0.3059 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2141   -0.4088    1.1784 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  9  2  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363120

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
5
100
190
36
183
106
157
40
166
110
29
182
10
218
184
30
230
122
236
25
20
105
49
180
103
85
88
241
174
161
249
53
24
104
59
107
94
147
167
65
260
232
137
21
66
181
39
212
19
231
198
41
101
70
84
50
114
256
75
47
141
54
201
138
192
128
235
112
120
48
4
46
98
121
117
240
193
113
22
195
62
96
89
204
158
125
189
63
6
244
197
87
99
165
150
139
127
37
208
178
262
199
93
152
214
176
151
259
243
169
115
74
119
129
216
69
56
123
38
222
255
108
73
43
233
7
42
82
2
109
226
91
210
202
187
64
191
68
26
251
61
237
136
194
170
67
153
196
81
78
168
33
116
143
175
130
135
132
164
179
211
102
160
90
186
124
71
72
239
45
142
173
14
162
13
118
252
144
9
133
215
131
76
60
8
77
79
209
97
12
3
225
188
111
17
55
245
171
1
11
217
57
134
86
213
52
126
149
203
44
154
23
58
16
238
140
146
261
80
95
35
83
248
92
207
223
254
51
250
156
247
242
18
31
148
34
28
159
234
253
200
155
220
185
258
224
172
145
163
177
219
15
227
257
229
228
27
205
32
221
206
246

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
12 0.66
13 0.06
18 0.15
19 0.15
2 -0.57
20 0.15
23 0.15
3 0.14
4 0.14
5 -0.29
6 -0.29
7 -0.29
8 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051D5B0000000BE

>  <PUBCHEM_MMFF94_ENERGY>
18.4073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18410575089469703696
10968037 39 7997967977546120761
11401426 45 16845854602644293189
114248 4 14045742617017135485
12714333 28 14620795998462921633
12815109 37 7853856079283351261
12916748 109 17632584841999613729
13533116 47 16702026323064335014
14123238 8 14405186166487188429
14123256 10 9871749105064119170
14251718 22 13254794642678825781
14251764 18 18411132567655927894
14251764 46 15913330191309476156
17834072 33 18335419088781619475
17834076 25 11671782671549362413
187816 3 11743841365605359631
20645477 56 15913325806021253533
20645477 70 18114458960179263162
20767249 213 17489587878718787241
212847 35 18341334469697029700
2297311 6 14851603254694173279
23035841 295 11602536524654737161
23402539 116 17489582377213886461
23557571 272 11891319929411984994
23590187 156 17275383214292862103
2916195 48 16343699928646509907
351380 180 18411420613853779057
366044 4 17703792526682326703
42 15 18040718069267070382
42630746 31 18272937080958743639
42788 4 10735879469661995123
4463277 17 7853575708282320239
522135 26 18113338613659287852

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
15.01
0.95
0.83
5.46
0.09
-0.01
-1.45
2.59
-0.49
0.02
-0.08
0
-0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.442

>  <PUBCHEM_SHAPE_VOLUME>
159.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
