7778
 OpenBabel05082101303D

 33 32  0  0  1  0  0  0  0  0999 V2000
   -4.1693    0.8729   -0.1300 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7577   -0.7446    0.3400 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5593   -0.2537    0.1414 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7639    0.5312   -0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    0.6445   -0.1107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0477   -0.2697    0.2445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5389   -1.4560   -0.8107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1207   -0.0589    0.1053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    0.5381    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5760    0.1269    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7789    0.9930   -0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9029   -1.3130    0.3463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4328    0.3895    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6133   -0.6318    1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406    1.3898    0.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8058    0.9525   -1.0311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7526    1.0477   -1.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7382    1.5205    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0336   -0.6326    1.2786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884   -1.1335   -0.4253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4182   -1.1380   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2655   -2.1555   -0.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -2.0426   -0.7418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1858   -0.4335    1.1335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2424   -0.8926   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1308    1.5941   -0.2011 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4926    2.0272   -0.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3539    0.6184   -1.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4267    1.0039    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5670   -1.3727    1.2155 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -1.9310    0.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4167   -1.7648   -0.5089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1456    1.2019   -0.1842 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 14  1  1  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  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
  9 10  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  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
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7778

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
2 -0.57
26 0.15
33 0.06
6 0.14
8 0.28
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001E620000000E

>  <PUBCHEM_MMFF94_ENERGY>
17.3754

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.348

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18260831513844785776
12815109 37 11169912788074269269
13533116 47 13758086156134194140
14123238 8 18413107259973644988
1420 363 17822016406399303827
14251718 22 18186521020650323921
14251732 16 18334859471289952475
15242433 33 18412825798615026854
17834072 33 18408884053028117362
17834076 25 16988846081663397708
187816 3 16559033796025386243
20645477 70 18338517435661475462
20767249 13 11097855189904982313
20767249 213 18334577966517736356
212847 35 18272367568943685608
220451 1 17132115749043900350
22896161 15 18261675982020022275
23402539 116 17704065196939131173
23557571 272 14201673096894918302
26918003 58 9943805594915910332
300161 21 18201994456937073696
3545911 37 18410012152702001052
366044 4 18273495675931111231
42630746 31 17846501383288133198
42788 4 18335138687219503264
474229 33 18342176678835415791
522135 26 18408040694072677690
57483677 66 18334292063261049043
8209 1 18407759240064524717

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14.48
1.17
0.68
3.93
0.29
-0.04
-1.26
0.98
-0.6
-0.1
-0.06
0.09
-0.22

>  <PUBCHEM_SHAPE_SELFOVERLAP>
471.506

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
