5365794
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
    2.1965   -1.1651   -0.6600 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1361    0.1145    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151    1.3622   -1.4227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1323    1.0768   -1.3100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4766    0.1014   -1.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9118    0.1201   -0.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    0.4130   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4424   -0.7721   -0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7124    1.6259   -2.4313 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -0.4296    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4454   -2.2098   -0.0541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8120    1.3608    1.9250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6148   -1.4512    2.0267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1501    0.9332    1.3841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8102   -3.5242   -0.7107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6739    2.4439    1.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9139    2.0030   -0.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7911    1.9777   -2.3154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1269   -0.4812   -2.4330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5154    0.3798   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5882    0.8231   -0.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1849    0.0577    0.5122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1653   -1.8061   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7382    1.2527   -2.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713    1.3497   -3.3960 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7474    2.7186   -2.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6698   -2.2737    1.0160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3702   -2.0660   -0.1877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7455    1.6022    1.8833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0641    1.2647    2.9867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5907   -1.5996    2.5003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2702   -2.4249    1.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9043   -1.1141    2.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    0.8449    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.5101    0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    1.4935    1.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8817   -3.7237   -0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.4912   -1.7844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2518   -4.3527   -0.2657 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3097    2.7560    0.3287 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7140    2.1194    1.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570    3.3360    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  2  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 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
 14 34  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>
5365794

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.56
10 -0.28
11 0.28
12 0.28
13 0.14
14 0.14
2 -0.56
22 0.15
23 0.15
3 0.14
4 -0.28
5 0.14
6 0.7
7 -0.29
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 9 hydrophobe
3 10 13 14 hydrophobe
4 3 4 5 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0051E022000000CB

>  <PUBCHEM_MMFF94_ENERGY>
35.68

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.413

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 18055094282537458506
11140007 195 17970936383269435793
12507560 18 17117464477457641717
13083527 12 16592233738884452185
13583140 156 18059586793270966355
13994607 96 16263740402095927784
14022347 108 17024874754007296733
14787075 74 16406153533370941055
14817 1 12626062849455004756
15207287 21 17536549119915921415
15309172 13 18124856096438923976
15375462 175 16665703797152184517
16945 1 18341885256286803022
18981168 100 14261355773239955729
201361 129 18060705004569404312
20379382 53 18272647918179944108
20600515 1 17096901664408803076
21061003 4 18128522778976203662
22802520 49 17826237289335273934
23526113 38 17760063152131950822
2748010 2 17968931973102534311
3797600 57 16699461342434781303
568465 68 18340195294299398530
576247 118 17679045732386611703
598444 67 17538016766429298391
81228 2 17679563568004050157

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.86
2.92
2.34
2.18
2.43
0.05
0.04
2.22
-2.59
-0.38
0.32
-1.11
1.59

>  <PUBCHEM_SHAPE_SELFOVERLAP>
595.81

>  <PUBCHEM_SHAPE_VOLUME>
198.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
