5320128
 OpenBabel05082101313D

 42 41  0  0  1  0  0  0  0  0999 V2000
   -3.2137   -0.2048    1.1862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759    0.6027    0.2590 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0494    0.8281    0.8191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1128    1.6155   -0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2528    1.7710    0.5027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4220    1.3456   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5577    0.6872   -1.3684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2020    1.9546    0.1754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4445   -0.1624   -1.0466 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4854   -0.8386   -1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7089    1.5426    0.7415 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1438   -1.2863   -0.7689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8837   -1.9900    0.3492 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3425   -1.0497   -1.4926 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9148   -2.4349    1.3478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5283   -2.3807    0.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1519    1.3988    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5856   -0.0803    1.1644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0594    1.1813   -1.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5102    2.6278   -0.2491 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2660    2.2616    1.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5208    0.9720   -1.8118 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8080    1.0642   -2.0734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7687    2.6114   -0.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2591    1.8061   -0.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    2.4749    1.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772    0.1037   -1.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6220   -1.2568   -2.2821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188   -1.2187   -0.6811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1934    0.5784    0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3946    2.1730    0.1661 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519    2.0240    1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1986    0.2405    2.0506 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3171   -1.0607   -1.4369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1963   -1.3512   -0.8968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2349   -1.4903   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6373   -2.0880    2.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9703   -3.5283    1.3673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9184   -2.0547    1.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2462   -2.1178   -0.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.9995    1.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5739   -3.4750    0.7678 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  5  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  2  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 14  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5320128

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 0.14
11 0.14
12 -0.29
13 -0.28
14 -0.3
15 0.14
16 0.14
2 0.42
21 0.15
27 0.15
33 0.4
34 0.15
35 0.15
36 0.15
4 0.14
5 -0.29
6 -0.28
7 0.14
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 14 hydrophobe
3 13 15 16 hydrophobe
4 6 7 10 12 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00512DC000000084

>  <PUBCHEM_MMFF94_ENERGY>
32.6259

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17330263975182279247
12596599 1 17775013344736369695
13583140 156 16734384018082634720
14181834 199 18042388171785413618
14251711 518 18270120085176409463
14251745 187 18057037128120464560
15775835 57 18340776956992578093
15881359 60 17482275216024670234
16945 1 18336833111836606085
20645477 70 18201719492656498301
21452121 99 17827076513439519546
21524375 3 18269828890868094884
23557571 272 17203027622175604131
257057 1 17395565100469756714
2748010 2 18124620788292342934
2871803 45 18271235136175282197
34934 24 18060699477004912577
353137 74 18270391823509817239
58999712 38 18412548716630191812
7832392 63 17988370269150406365
81228 2 17542516375615371610

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
5.82
2.8
1.4
1.96
0.97
-0.25
-1.79
-0.6
-0.93
0.86
-0.05
0.47
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.582

>  <PUBCHEM_SHAPE_VOLUME>
200.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
