16204529
 OpenBabel05082101323D

 45 44  0  0  1  0  0  0  0  0999 V2000
   -0.2530   -1.8466   -0.8188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -2.3741    0.7736 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5197   -1.2865    0.1283 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9007    0.0326   -0.3748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265   -2.5455   -0.6091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7930    1.2561   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3074   -1.4120    1.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5681   -2.9170   -0.3659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1323    2.5309   -0.6772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1776    0.1428    0.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7887    2.7993   -0.0418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2082   -0.5373   -0.7784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4404   -1.6838   -0.1558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4379    0.7205    1.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9491    1.2545   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4021    2.8513   -0.9552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6680    3.0148    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6024   -1.2394   -0.0512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9269    0.1792    0.1030 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7197   -0.0461   -1.4545 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6531   -3.3973   -0.3168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1819   -2.3959   -1.6852 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0226    1.3647    0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7512    1.1147   -0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7036   -2.3636    2.0111 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2488   -1.3534    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8297   -0.6125    2.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4068   -3.1533    0.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3182   -3.8074   -0.9532 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    3.3881   -0.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233    2.4511   -1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9010   -0.5970    0.5660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922    0.1903   -1.1598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7597   -0.9435   -1.6343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042   -0.0702    2.0298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1208    1.2917    2.0481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6294    1.3797    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6432    1.7507    0.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5389    0.8417   -1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2823    2.0137   -0.9290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2875    3.6866   -1.6550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758    1.9379   -1.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3359    3.0146   -0.4135 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5309    2.9973    1.9345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2923    3.2330    1.7317 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16204529

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
76
171
243
54
82
56
6
223
216
18
203
24
97
102
42
260
208
79
247
41
109
43
162
84
52
7
192
55
227
179
139
195
36
35
161
110
85
92
27
201
38
81
235
185
245
212
5
15
175
181
190
3
63
196
48
233
16
30
88
101
194
169
113
137
125
32
200
69
12
225
133
130
204
26
173
75
224
45
206
128
262
49
46
153
156
138
50
77
136
218
39
234
231
129
71
228
68
65
222
72
4
126
236
87
149
263
249
264
80
188
14
108
239
186
198
66
151
159
246
96
145
20
209
167
107
197
164
189
99
58
23
117
140
258
34
141
122
148
238
73
172
261
74
62
19
211
166
104
213
100
252
168
226
59
210
111
31
106
253
257
202
121
86
29
248
177
70
163
154
240
147
205
214
150
67
124
25
37
184
182
176
250
135
241
251
144
83
53
123
254
33
134
142
229
221
187
9
95
242
143
120
146
152
8
174
57
256
118
165
193
219
237
116
132
64
2
103
191
170
93
13
220
215
180
90
51
28
217
17
255
244
10
22
158
199
178
131
157
155
61
21
259
89
207
114
91
160
11
115
105
98
230
47
78
119
183
232
127
44
60
94
40
112

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
11 -0.28
12 0.06
13 0.66
16 0.14
17 -0.3
2 -0.57
44 0.15
45 0.15
8 0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 10 14 15 hydrophobe
3 3 4 5 hydrophobe
3 6 9 11 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
00F742F1000000AB

>  <PUBCHEM_MMFF94_ENERGY>
22.4655

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
104564 63 17837219173050630614
128993 33 17977960303380138929
13140716 1 18410572890293863794
14251711 518 17907572880516214158
17357779 13 17908973318827001300
18219364 16 18336273435054400733
20388701 513 18051394202888139090
20621476 13 18337664214121350357
20621476 7 17765452945568582993
21160774 45 16968586183893827684
21524375 3 17904484356923331614
23419403 2 11119418558725223156
3014063 31 17762332518662999061
3052486 1 17470451725194245262
5939293 188 18410569561382693588
81228 2 17833553392540768744

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
5.14
4.45
1.23
3.5
1.62
-0.43
-0.53
-0.15
-1.74
0.3
-0.02
0.17
-0.06

>  <PUBCHEM_SHAPE_SELFOVERLAP>
633.407

>  <PUBCHEM_SHAPE_VOLUME>
211.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
