5363233
 OpenBabel05082101313D

 29 28  0  0  0  0  0  0  0  0999 V2000
   -3.4344    0.3342    0.9655 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5621   -0.3225   -0.8573 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9706    0.2749   -0.8792 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681   -1.4841    0.1368 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3577    0.8365    0.4886 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810   -2.1336    0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226    1.9569    0.9152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0152   -1.1589    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6824   -0.4657   -0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7572    0.4885   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9729    1.6739   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8372    0.4655   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3282   -0.6925   -1.8633 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0167    1.0667   -1.6363 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6967   -0.4915   -1.1751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2112   -2.2500   -0.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6917   -1.1443    1.1534 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3707    1.2499    0.4054 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    0.0639    1.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1185   -2.6088   -0.7979 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0695   -2.9404    0.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8310    2.4639    1.7960 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3054    2.7047    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4338    1.5802    1.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2495   -1.0284    1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4423   -0.5499   -1.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1898    1.7401   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9457    2.5896   -0.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9417    1.5771   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5363233

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.49
11 0.06
25 0.15
26 0.15
6 0.14
8 -0.29
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 7 hydrophobe
3 2 3 5 hydrophobe
3 4 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
5

>  <PUBCHEM_CONFORMER_ID>
0051D6210000004F

>  <PUBCHEM_MMFF94_ENERGY>
8.4602

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.391

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18129096912940074416
10857977 72 17023201391951874487
11127187 94 12319738059801110045
12932764 1 18411141311924720527
13618510 140 18337105674782752757
13922767 16 18191297191835010882
14390081 3 18411982463952557759
15775835 57 18410858758689451454
18186145 218 18202006512187639094
19107657 162 9007053565240000461
20233049 118 18335701616246850692
20281407 28 7853585607833634818
20653085 51 17989215879391330718
20767249 271 18338514252631519820
20871998 22 9223234052651661774
21028194 46 18334863800685818323
21524375 3 18410012147642636438
21947302 44 18131635612273970152
22096605 113 18265601114151126575
230 275 18114183008081751614
23500284 214 18340494459924264842
25 1 18271534125843937658
305870 269 18187636973339419794
449060 23 9727363436790382742
7364860 26 18267583494571599270
8050 44 18341606057495338873
81228 2 17903648723322152571

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
6.14
2.11
1.04
1.03
0.14
-0.04
-3.64
0.18
-0.26
0.26
-0.07
-0.26
0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
403.773

>  <PUBCHEM_SHAPE_VOLUME>
139.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
