7733
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.7912   -1.4204   -0.1707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408    0.7614    0.6630 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -2.0500   -1.4252 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9517    0.9780    0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1864   -0.2228   -0.8267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    0.8629    1.3803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2838    2.2794   -0.6328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.8566    0.9936 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6905   -1.5105    0.8887 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4862   -1.7978   -0.3499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8981   -0.1223    0.3396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756    0.4091   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5033    1.7626   -0.6050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3195    1.9269    0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9504    1.0140    0.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6389   -0.1019   -1.7696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2481   -0.3180   -1.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5969    1.7265    2.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449    0.8194    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5068   -0.0355    1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    3.1446    0.0149 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6596    2.3965   -1.5250 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3330    2.3031   -0.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0872   -2.8746    1.3812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2904   -1.1785    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1527   -1.5720    1.8804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2010   -2.2338    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7513   -0.0899   -0.8136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0329    2.5240   -1.1590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6662    2.7719    0.2369 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  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  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7733

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.43
10 0.66
11 -0.04
12 -0.15
13 -0.15
14 -0.01
2 -0.28
28 0.15
29 0.15
3 -0.57
30 0.15
5 0.28
8 0.06
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
3 4 6 7 hydrophobe
5 2 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
00001E35000000E4

>  <PUBCHEM_MMFF94_ENERGY>
29.5203

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17979631569638979388
13897977 150 18410014342739832505
14251711 518 16535961309131455329
15775835 57 17988920093557060068
15852999 172 18337656547319604393
15881359 60 18126562568391546371
16945 1 18334298668936340643
19973954 147 18336837419688654578
20511035 2 18411698760125301190
20871998 184 18050293857767487209
21524375 3 18411414020698950658
21947302 44 18337389331570798487
220403 375 18410001144020397946
22802520 49 17909866393416106580
23590187 152 17984968543546504824
25610 171 17970925563534777739
2748010 2 18339935890705622902
2897 32 16605768211457396772
549884 4 17906742401281530429
66348 1 18338525131472372796
81228 2 17480861256946072998

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
4.21
2.71
1.15
0.57
0.07
-0.04
-2.15
-0.11
-0.09
0.34
0.36
0.29
0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
543.5

>  <PUBCHEM_SHAPE_VOLUME>
160.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
