340130
  -OEChem-09042106333D

 59 60  0     1  0  0  0  0  0999 V2000
    4.5262    1.3788    0.0995 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9809   -1.1957    1.1743 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4173   -2.7218   -1.0903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5214   -0.3818   -0.6403 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2677   -0.0250    0.6982 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6357   -0.7921    0.9202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2442    0.5411   -0.8255 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5123   -0.1739   -1.8219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5388   -0.6468   -0.3303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4989    1.5175    0.8196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.9304   -1.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147   -1.8468   -0.6898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238    2.0142   -0.6349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9292    0.1672    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4271   -2.2884    1.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4007   -0.2218    2.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5344    2.4300    0.1376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1822    0.9561   -0.2702 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683    2.9891   -1.3505 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.5807    0.5631 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8155   -0.9138    0.3975 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2230    0.9004    2.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0808   -1.3369   -1.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6017   -0.2998    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0861    0.3925   -1.8644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0410   -0.4889   -2.7620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7460    0.8898   -1.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9492    0.3695   -0.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4102   -1.3089   -0.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5129    1.7831    1.8843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    1.7887    0.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5058   -0.6480   -2.4792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6776   -2.0078   -1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -1.9629   -1.4411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6178   -2.1720    0.2775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7771   -2.5646   -0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6582    0.3490    1.1503 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1566   -0.8950    0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2032   -2.8980    0.3759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -2.4236    1.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3365   -2.7293    1.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3065   -0.8040    2.3537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7737   -0.2492    3.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7325    0.8099    1.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7082    3.4966    0.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0592    2.0161   -0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4019    0.8691   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0214    2.5160   -2.0884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9555    3.5966   -0.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2554    3.6872   -1.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0325   -1.5538    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4884    0.2388    2.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905    1.9367    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1635    0.8161    2.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5745    1.3042   -0.8681 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2131   -1.1866   -1.6970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9352   -0.7986   -1.4703 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1916   -2.1376    1.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6585   -3.2161   -0.7360 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 55  1  0  0  0  0
  2 21  1  0  0  0  0
  2 58  1  0  0  0  0
  3 23  1  0  0  0  0
  3 59  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 25  1  0  0  0  0
  8 11  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 51  1  0  0  0  0
 22 52  1  0  0  0  0
 22 53  1  0  0  0  0
 22 54  1  0  0  0  0
 23 56  1  0  0  0  0
 23 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
340130

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.68
10 0.14
13 -0.28
17 -0.29
19 0.14
2 -0.68
20 0.28
21 0.28
23 0.28
3 -0.68
45 0.15
55 0.4
58 0.4
59 0.4
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
3 6 15 16 hydrophobe
6 4 5 6 8 9 11 rings
6 4 5 7 10 13 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
5

> <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>
000530A200000052

> <PUBCHEM_MMFF94_ENERGY>
85.9796

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.749

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17917140727954072376
11370993 144 17775010041927475346
11543360 7 14201117924678376914
11552529 35 16844433011297937742
11796584 16 17458624583762457851
12107183 9 16986610653885711314
12173636 292 10879990246500924993
12363563 72 18113897160976039400
12403259 118 14692569931369974537
12403814 3 18131913758719637217
12422481 6 18199488588190848585
12553582 1 18337391651296542556
12596599 1 18114185262839180250
12596602 18 15913322520519536938
12633257 1 16845580811242703968
12670546 177 11458425773237627611
12670546 56 17060051575163495323
12892183 10 17846220019943271995
13224815 77 18187078447418233776
13533116 47 17917705816274160791
13544653 18 18412260670438167541
13583140 156 15841251676264303322
14289901 80 17846773035790454776
15209294 21 17346609568844768513
15463212 79 10591753243225458589
16752209 62 17895741907620352188
16945 1 18262816158878159245
17349148 13 17987797561384567415
1813 80 18261119581607125028
18222031 100 18408887364479453885
193927 3 18261119560132021762
200 152 18336254730561328677
21756936 100 14906750489347227664
22079108 93 8790601559229145893
23175994 123 18186800305573690805
23559900 14 18333729139240929164
312423 11 18261681393969160556
314173 85 18408887325909267428
341906 21 14476965592388751098
5104073 3 18339637850720813704
7808743 9 11671194489433529122
7970288 3 18186523215258138050
9709674 26 18412822461161882238

> <PUBCHEM_SHAPE_MULTIPOLES>
455.72
10.01
2.62
1.77
6.79
0.64
0.3
-5.4
2.38
0.85
-0.6
-0.85
-0.17
0.71

> <PUBCHEM_SHAPE_SELFOVERLAP>
920.996

> <PUBCHEM_SHAPE_VOLUME>
265.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$