5352469
 OpenBabel01122615033D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.5048    0.6812   -0.2441 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2362   -1.2374   -1.2858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2680    0.0559    0.9066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -0.5691   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7838    1.4025    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7256   -1.9217    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6835    1.5881   -0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8029    0.4767   -0.7606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7535    0.0899    0.0345 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380   -0.2562   -0.5846 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0880    1.5388    0.2317 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5513   -0.9504    0.3387 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9033   -0.8982    0.9766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8055    0.1972    1.8533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4418   -0.6208    1.1488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6975   -0.6979   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0652    0.0956   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3769    2.2682    0.7358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4000   -2.3501   -0.4018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8995   -2.6231    0.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2773   -1.8278    1.2871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4130    2.5998   -0.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -0.5209   -0.4855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7601    0.5206   -1.8559 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1612    1.7152    0.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7648    2.1267   -0.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5828    1.9284    1.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064   -1.9628    0.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9231   -1.5658    1.8442 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    0.0978    1.3269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6623   -1.2408    0.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  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 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  2  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  1  0  0  0  0
 12 28  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>
5352469

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.71
11 0.14
12 -0.29
13 0.14
18 0.15
2 -0.57
22 0.15
28 0.15
3 0.14
5 -0.29
7 -0.29
8 0.42
9 -0.12

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 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>
0051AC1500000001

>  <PUBCHEM_MMFF94_ENERGY>
12.601

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10375876290164098019
10447042 23 18339071709527608751
12251169 10 18341889680340475086
12670543 26 8574433171156906690
13549 16 11169906199874129069
13675066 3 17560514006904579240
14123260 362 10015581744242423563
1420 369 18260555545443832459
14993402 34 13984669126908151208
177051 138 18186240623536415568
17834072 14 17531242911360667469
17834072 33 18040158422644633812
17834072 8 12973880416608328051
17862501 102 18187641384228446586
18186145 218 12751242484432282364
19050596 39 18343588421389368793
200 152 16660362567259077373
20211469 26 18040152911800776589
20279233 1 18341616949996540909
20645477 56 10231748994522440301
20645477 70 14129069092706061944
20671657 53 17894918472812730437
20711983 171 9871746884043969801
22485316 2 18260266356679152781
22959321 4 18409731793794483557
23402539 116 18333725802056309645
23402655 69 8358264743280396770
23500284 214 13183017436531881821
24859131 72 18410573981273559647
25 1 9367352517819420893
251288 83 18335703874951008632
26918003 58 18413103944765301161
3086196 2 18342463630042972513
3286 77 18408038515944360664
32948 21 8718830898939524994
5104073 3 18413672417688210241
59345606 119 18334859433004784723
76465 3 18113894953104328250
9882013 296 18130793386277396925

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
10.18
1.75
0.96
0.87
0.01
0.05
-4.82
-3.11
0.94
-0.1
-0.18
-0.14
-0.1

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.661

>  <PUBCHEM_SHAPE_VOLUME>
159.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$