66424
  -OEChem-06042102363D

 64 68  0     1  0  0  0  0  0999 V2000
   -1.9222    1.6623    0.0910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9464   -0.3603   -0.4597 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5627    1.8475    2.3844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1059    0.4000    2.0527 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0664   -2.6606    1.4257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5861   -2.3138    1.1509 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -3.4987   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4768   -1.9672   -2.3719 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3863    2.3513   -0.5035 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3036    1.9179   -1.6759 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3870    0.8443   -1.3632 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7150    1.2698   -0.5416 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1054    1.1551   -0.0291 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1108    2.4346    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    1.4992   -2.7645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9262    0.9552   -2.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0960    1.3057    1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9493   -0.6325   -1.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2125    3.7563   -0.7775 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1569    0.1191    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1662   -1.5559   -1.3064 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1573   -1.1641   -0.2439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6377    0.5384    0.6027 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1460    0.4449    1.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1463   -2.0884    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9216    1.0534    1.2538 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1176   -0.4847    1.6436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8137   -0.1020    1.7086 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1172   -1.7521    1.0716 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6434   -1.5153   -0.0070 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9895   -1.1407    0.6004 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8240   -2.3187   -1.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8573    2.7982   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.9412   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3334    0.3731   -0.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6273    2.1143   -0.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3783    2.4765    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748    3.3763    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7106    0.7900   -3.4905 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    2.3810   -3.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8442    1.4066   -2.4212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0085   -0.1261   -2.1831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6196    1.5307    2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5591    0.3680    1.3040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4050   -0.8831   -2.2999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.8646   -0.5490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8362    3.7784   -1.6766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8389    4.0861    0.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5806    4.5013   -0.9086 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855   -1.5478   -2.2732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8167   -2.5804   -1.1301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0086    0.0391    1.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1626    1.4322    1.7303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1608   -3.0777   -0.3229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4655    1.7073    0.5608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8689   -0.2053    2.3772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4057   -0.5622    2.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0073   -2.0876    0.6796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6691   -0.7558   -0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3882    2.1473    2.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6087   -0.3278    2.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6565   -2.2588    2.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4870   -2.0828    1.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5612   -4.0408   -1.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  2 30  1  0  0  0  0
  3 26  1  0  0  0  0
  3 60  1  0  0  0  0
  4 28  1  0  0  0  0
  4 61  1  0  0  0  0
  5 29  1  0  0  0  0
  5 62  1  0  0  0  0
  6 31  1  0  0  0  0
  6 63  1  0  0  0  0
  7 32  1  0  0  0  0
  7 64  1  0  0  0  0
  8 32  2  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 11 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 35  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 22  2  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 52  1  0  0  0  0
 24 27  2  0  0  0  0
 24 53  1  0  0  0  0
 25 29  2  0  0  0  0
 25 54  1  0  0  0  0
 26 28  1  0  0  0  0
 26 55  1  0  0  0  0
 27 29  1  0  0  0  0
 27 56  1  0  0  0  0
 28 31  1  0  0  0  0
 28 57  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
66424

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
190
238
38
31
35
72
149
251
115
60
105
9
127
80
95
192
194
39
47
109
240
27
21
180
89
61
140
208
176
250
18
92
169
162
241
209
8
204
94
17
225
154
243
216
242
98
91
210
189
13
78
20
139
148
152
50
64
232
52
138
226
196
44
30
223
207
116
159
96
184
191
69
218
141
100
213
239
244
73
153
79
233
237
206
120
133
7
56
51
113
122
235
37
103
231
199
53
29
128
252
161
178
4
179
2
212
90
110
129
186
193
236
248
33
234
65
134
136
249
11
97
112
54
42
74
3
118
205
23
58
165
67
117
132
182
147
221
123
57
211
49
224
19
93
135
106
163
66
156
247
45
25
130
32
170
84
166
173
119
181
246
55
144
75
195
125
201
177
26
187
255
230
175
36
245
222
146
126
48
41
87
145
76
5
108
6
150
10
82
188
151
28
227
99
228
24
185
183
254
114
160
202
172
70
43
46
217
220
229
171
15
137
86
121
203
174
253
124
155
107
142
77
197
131
16
111
200
256
157
158
102
34
143
168
59
219
63
81
88
214
85
62
167
40
22
68
215
14
164
101
198
83
104
71
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
31
1 -0.56
12 0.28
13 0.14
2 -0.56
20 -0.14
21 0.14
22 -0.14
23 0.56
24 -0.15
25 -0.15
26 0.28
27 -0.15
28 0.28
29 0.08
3 -0.68
30 0.34
31 0.28
32 0.66
4 -0.68
5 -0.53
53 0.15
54 0.15
56 0.15
6 -0.68
60 0.4
61 0.4
62 0.45
63 0.4
64 0.5
7 -0.65
8 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
17
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 donor
1 6 acceptor
1 6 donor
1 7 acceptor
1 8 acceptor
3 7 8 32 anion
5 9 10 12 15 16 rings
6 11 13 18 20 21 22 rings
6 2 23 26 28 30 31 rings
6 20 22 24 25 27 29 rings
6 9 10 11 13 14 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
7

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
9

> <PUBCHEM_CONFORMER_ID>
0001037800000001

> <PUBCHEM_MMFF94_ENERGY>
102.5368

> <PUBCHEM_FEATURE_SELFOVERLAP>
86.601

> <PUBCHEM_SHAPE_FINGERPRINT>
10319926 262 17560533836267360279
10622 236 18125711538266560935
10928967 22 18187077347749104266
11135926 11 17533792756246012628
11488393 25 17532368854370703932
11991303 11 16952801749547934333
12166972 35 16877950442487134558
12422481 6 18131356280175139470
12633257 1 17917716807142664361
12892183 10 17632583712455220672
13103583 49 18202285796768095008
13583140 156 17775272863798532713
13782708 43 17896309222358098090
13944108 23 9725709767092474294
14347329 18 9583513231544601670
144659 39 16200433589222434199
14848178 5 18113892784425457382
14950920 106 17988350504106231328
15163728 17 9871750217318724156
15513586 35 13899048073389029434
15575132 122 9799425382300569187
17780758 139 18202842141082817025
1813 80 17967542280388595492
20764821 26 17897186777547911706
20775438 99 16011306710308891648
20775530 9 18040705936127118162
21033648 29 15698010612786029681
21401589 2 11959726118189738156
21857420 4 14138676925788800235
21859007 373 18267028254876037857
221357 26 12757440470042759287
22393880 68 12901545754224652542
229767 44 18272650160090348911
23536364 44 15502367920402342477
23559900 14 16986067615891200573
2748736 6 11239994556008199002
2838139 119 10015867591785719082
3459 110 17917702509402160462
3737641 26 18264204708593675810
392239 28 18272924999832489442
4058900 60 10159702408565528004
4098825 35 11386361491783002392
42767 28 12107784124988360783
445580 182 17988924431532051603
46194498 28 14490768930009182614
463206 1 18187087290434702090
474113 269 18342165696857507919
484985 159 18263910051939749493
5080951 261 17679001734847503508
5104073 3 17988923422066914376
563151 74 15554450652307083710
59584819 82 17173474782254568946
66674814 147 18114180860725205018
6669772 16 16227473965121869228
7808743 9 11455878157788793736
7970288 3 17967535691840328266

> <PUBCHEM_SHAPE_MULTIPOLES>
611.59
14.82
3.46
2.27
4.28
0.01
0.43
14.25
-9.41
-0.82
0.78
-1.34
-0.27
-2.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1326.641

> <PUBCHEM_SHAPE_VOLUME>
329.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
