22629
 OpenBabel05082101303D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.2320   -0.8846    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968    1.3067   -0.0981 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7257   -1.9753   -0.4923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7523   -1.1711   -0.8270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2613    0.2730   -0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4712   -1.7354    0.5646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5547    0.4509   -0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4374   -0.8998    1.3080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0564    1.8853   -0.0823 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2065    0.3401    0.1520 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6873    0.3613    0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3709   -0.7956   -0.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3383    1.5581    0.2750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7622   -0.7547   -0.3619 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7296    1.5987    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4415    0.4424   -0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8518   -1.2256   -1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5000   -1.8078   -1.3162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    0.9798   -0.4193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4437    0.5738   -1.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -2.7544    0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3892   -1.8163    1.1553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3276   -0.2219   -0.3998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3988    0.1973    1.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8084    0.1018    1.5512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -1.3854    2.2644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9832    1.9913    0.4902 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3195    2.5804    0.3331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2613    2.1786   -1.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    2.4652    0.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3299   -1.6480   -0.6089 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.5305    0.3595 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5247    0.4742   -0.2076 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -2.6627   -0.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 34  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 14 31  1  0  0  0  0
 15 16  2  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
22629

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.63
11 0.09
12 0.08
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.15
34 0.45
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 9 hydrophobe
4 4 5 6 7 hydrophobe
6 11 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
4

>  <PUBCHEM_CONFORMER_ID>
0000586500000061

>  <PUBCHEM_MMFF94_ENERGY>
38.4988

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.372

>  <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18336545031226587440
11401426 45 18272647974199083386
11471102 20 18342458140763356324
116883 192 18199192784876171084
12500047 106 18343298210348905687
13296908 3 18335423529450717026
13675066 3 18187654613028229489
15196674 1 18411418435867373662
15219456 202 18337111258303268186
15375358 24 18410292527365321590
16752209 62 15482674533393493843
17834072 33 18201993353003911045
17959699 21 18412263930392360833
18186145 218 18040425603326670047
200 152 17775566446371816624
20279233 1 18408609188064227442
20645477 56 18260831509992878045
20645477 70 18131073710071393734
23402539 116 18335131016640021260
23402655 69 18343301470181617220
23557571 272 18261684782207843971
23559900 14 18409165511552920162
25 1 18334290942506647779
293599 30 18262236621655857573
296302 2 18272090525713730838
4028521 119 18334286544718638709
4072396 5 18339347596878324890
495365 180 17988911297632810872
5104073 3 18335699472456511354
543358 83 18341897342361736010
633830 44 18187079594111328270
69090 78 18411697677888241343
8272917 22 18130793300088277935
9709674 26 18411985771088204663
9882013 296 9367343743169170823

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
9.63
1.93
0.87
4.04
0.05
-0.09
3.78
1.1
0.56
-0.05
0.39
-0.21
0.51

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.36

>  <PUBCHEM_SHAPE_VOLUME>
180.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
