5352459
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -0.5363    0.1599   -0.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3252   -1.0060    1.0692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8210    0.4076   -0.2280 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0034   -0.4985    0.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9167    1.7501    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4924   -0.2349    0.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3495    0.1264   -0.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0131   -0.6258    0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0322    0.3831    0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4980   -0.7950   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8965   -0.8377   -0.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6091   -0.5731   -0.0427 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3957    1.7438   -0.0959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8383    0.5689   -1.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9048   -1.4518   -0.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9841   -0.7410    1.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0295    1.6165    1.5732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591    2.3452    0.1260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0097    2.3443    0.3311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3809    0.4484   -1.2451 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1484   -0.6071   -0.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5733    0.9854    0.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6294   -0.2896    1.6420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5132   -1.5858    0.8438 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4825    0.0213   -0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8434    0.4864    0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.8156   -0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8331   -0.6458   -2.0475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1668   -1.2332   -1.2857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3483   -0.1992    0.9445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666    2.4713   -0.3709 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6663    1.7193   -0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    2.1106    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 14  1  6  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 17  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 13  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
 11 12  2  0  0  0  0
 11 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>
5352459

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.29
2 -0.57
29 0.15
3 0.06
30 0.15
6 0.66
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 5 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AC0B00000065

>  <PUBCHEM_MMFF94_ENERGY>
11.6314

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18408601475136283736
11128504 68 14549012208700974768
11401426 45 17385722491753449847
117890 112 18410292489074677781
12186901 62 12463300163410747931
12251169 10 17603870018051411118
124424 183 13551478055503108543
13081056 2 18131070424669123732
13533116 47 17894905183851730978
14123238 8 17989485216974838735
14251731 8 10737282446203644875
14252887 29 15864068733406616634
15242433 33 9007054673520793832
17834072 33 18411134770546928430
17834076 25 17418374692552506303
18522853 276 18410013225958677821
204376 136 18131634490876588791
20528008 55 18040434403967918946
20645477 70 17489032544238683326
20767249 13 14634868647697233850
20767249 213 18342737442433867664
21119208 17 11455888061614184634
21652331 79 18341893013161789384
22854114 59 18186518804542164150
23218964 4 7853579011043469079
23402539 116 18409722968148328535
23557571 272 17489315152696226385
26918003 58 12757151281689861476
351380 180 18409165510846090360
42788 4 18409446981664931767
449060 50 18410293609955595206
4990 188 12895356594718870734
5374978 207 17894625951005852904
57483677 66 8214137452282216825
81539 233 17417814998237258030

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
11.6
1.37
0.86
1.51
0.67
0.01
2.79
0.73
0.54
0.06
0.04
-0.13
-0.17

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.005

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
