112045
 OpenBabel05082101313D

 43 42  0  0  1  0  0  0  0  0999 V2000
   -1.0263   -1.6563   -0.4187 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3103    0.3582    0.6698 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3287   -1.7209    0.0595 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0671   -0.4870   -0.5138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5456   -0.3760   -0.1262 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2284   -1.6439    1.5880 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9245   -3.0061   -0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1197   -0.6379   -0.6144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7204    0.7442   -0.8647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1516    0.8881   -0.6710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7277   -0.5535   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8582    1.5345    0.4359 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2011    2.0960   -0.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3626   -4.0574    0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4912    2.8957    0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6206    2.2970    1.2962 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8236    3.3253   -0.6773 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9920   -0.5187   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6033    0.4651   -0.2526 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -1.2223   -0.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6781   -0.4368    0.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -2.0029    2.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6001   -2.2509    1.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1142   -0.6338    1.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9910   -3.0783   -1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.1685   -1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7447   -1.2196    0.0715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7035    0.6274   -1.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0866    1.3013   -1.5655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5785    0.7963   -1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9112    1.7416    0.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4776    0.9730    1.1453 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7655   -4.9229   -0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3301   -4.0989    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5959    3.4388    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4872    2.7927   -0.2463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8767    3.5013   -0.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9569    3.1690    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0249    1.4602    1.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4236    2.4837    2.0170 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6316    3.6944   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0755    4.1165   -0.7895 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2463    3.1216   -1.6667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  2  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  2  0  0  0  0
 10 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 17 43  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
112045

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.29
11 0.66
13 -0.28
14 -0.3
16 0.14
17 0.14
2 -0.57
25 0.15
3 0.42
30 0.15
33 0.15
34 0.15
5 0.14
7 -0.29
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
3 13 16 17 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>
0001B5AD00000042

>  <PUBCHEM_MMFF94_ENERGY>
33.2315

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 17967530134305374056
11833330 49 17329138581987352942
12107183 9 18263064653054738240
12173636 292 18196083563218321094
122479 349 18189898793490894660
12363563 72 9943539508823059948
12500047 106 18122905597571797388
12769317 202 18339354159003245125
12788726 201 17469029416746431514
13134695 92 17903639579341872359
13464514 151 18339086981829763854
13590594 115 17617105702455289224
13878862 14 17901368014938322765
14123255 52 18410857672258112269
14178000 15 17835801893893598690
14251764 75 18340782502144478233
14466204 15 18337381627096061712
14508225 48 16829523844210918774
14848178 96 18410289203330322717
15422964 175 8718557073188785638
17134986 127 18411421704601178142
1741750 31 18265330801609801578
17980427 23 17911202101948312075
18186145 218 18200888360501979728
18785283 64 18334578997241354658
20510252 161 18052545653112287843
20671657 1 18339641114510849127
20723712 36 18192408824150679794
21041028 32 17616248087833714830
21524375 3 18261947544038400202
23557571 272 17549556553290029262
25 1 18408889507578450564
3071541 12 18338799996405017095
3187 122 16540424862415381552
394222 165 18333723615712462306
474 4 18408885131160023069
53777708 50 18270111319649727599
59124914 9 18410860928033440996
633830 44 18342459244153305148
7364860 26 18267019449274761054
7808743 9 17904485456519758284
81228 2 17473841991947143194
84936 182 18342454824600334512
9981440 41 18337667624003175722

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
7.65
4.69
1.06
5.81
1.42
0.29
-9.76
-0.94
-3.23
0.21
-0.2
-0.08
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
644.954

>  <PUBCHEM_SHAPE_VOLUME>
207.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
