68633474
  -OEChem-04252422223D

 42 44  0     0  0  0  0  0  0999 V2000
    3.1463    1.9560    0.7625 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9152   -0.1089   -1.4986 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8124   -2.7349    0.0043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.3935    0.1830 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0867    3.0741    0.0374 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812    3.9836   -1.6040 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -0.7248    1.0097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6366   -1.6754   -0.1587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7068   -0.3129   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -2.8230    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4116   -1.5337    0.4888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4828    0.7630    0.1344 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3541    0.8745    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8276    1.8057   -0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3902    2.0400    0.8537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0172    2.9295   -0.7296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6079    2.1943    1.7024 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9416    0.2796    0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7035   -1.7601   -1.0862 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6672   -1.8932    0.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5900   -2.7832   -2.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4979   -3.1568    1.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6109   -1.7453    0.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5990   -1.7651   -1.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8654   -0.2867   -1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1468    0.5890    0.3492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0522   -3.7804    0.0774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4091   -2.8251    1.5226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813   -1.5281    1.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4637   -1.5364    0.1866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0721    0.0807    1.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6931    1.7530   -1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    3.2055    2.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5951    1.5045    2.5538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8919    3.7552   -2.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7825    4.8001   -1.6125 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6720   -2.6394   -2.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4423   -2.7356   -2.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5623   -3.7949   -1.7279 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5567   -3.6442    0.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4800   -2.9785    2.1122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -3.8449    0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 15  2  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 18  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  2  0  0  0  0
 14 32  1  0  0  0  0
 15 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 22 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68633474

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
185
11
144
205
95
177
161
227
135
245
100
184
58
45
126
201
90
115
241
82
53
231
127
202
33
235
255
121
214
86
129
228
139
5
251
28
80
118
207
12
236
165
190
122
166
89
153
192
260
141
197
253
46
152
78
249
117
203
222
155
223
13
258
101
187
109
194
18
186
182
35
104
88
221
248
212
178
42
191
114
224
87
108
66
179
71
240
164
134
174
219
79
211
193
84
116
171
220
136
59
209
200
261
167
180
21
105
143
239
130
163
110
98
113
256
237
189
234
77
225
24
62
257
150
217
31
73
52
133
218
83
32
125
94
229
204
30
19
247
103
216
27
93
69
246
55
233
215
41
65
49
250
37
38
142
213
173
4
252
25
40
112
157
154
47
232
50
128
43
146
230
106
119
188
137
64
170
206
81
259
74
172
67
26
243
238
156
2
57
131
147
151
7
34
14
175
102
168
22
181
61
242
97
63
75
208
39
195
183
198
107
120
111
196
48
199
244
54
3
124
96
68
210
254
160
51
60
23
226
140
148
70
16
176
92
15
132
158
56
99
6
138
8
159
76
85
72
29
44
10
169
36
123
17
91
145
9
162
149
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
26
1 -0.29
10 0.28
11 0.28
12 0.1
13 -0.15
14 -0.15
15 0.17
16 0.41
17 0.37
18 0.43
19 -0.14
2 -0.08
20 0.05
21 0.18
22 0.18
3 -0.56
31 0.15
32 0.15
35 0.4
36 0.4
4 -0.84
5 -0.62
6 -0.9
7 -0.57
8 0.37
9 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 acceptor
1 4 cation
1 5 acceptor
1 6 cation
1 6 donor
1 7 acceptor
5 2 7 18 19 20 rings
6 3 4 8 9 10 11 rings
6 5 12 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0417438200000001

> <PUBCHEM_MMFF94_ENERGY>
60.7901

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.671

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17124231370420877944
10616163 171 17183907415732218011
12506688 2 18342459265633376976
12553582 1 18336269045471314675
13533116 47 17845097432242477475
14223421 5 18412823577747624190
15635459 17 18271250528890047938
15664445 248 18190473833403273485
17093844 170 18266171914830180249
17492 54 17611487606544985820
1813 80 17968380168942809961
20600515 1 17623839133787518280
20642791 105 17683511841444986795
20645477 70 18129093605825890399
20905425 154 18410284809741640026
21197605 99 16754661408790557931
21285901 2 18336531790354253717
21315764 371 16055456461334811759
2255824 54 17832149698697460365
23184049 29 18339640015030746346
23557571 272 18199743636028084490
23559900 14 18411415081877873156
3027735 51 16030690602127350964
3060560 45 17615407395103900412
314173 41 18263655128746540835
38695281 34 17397550187152181837
6443956 14 18125726931144110193
81228 2 18334020475441647681
9709674 26 18269546140096102404

> <PUBCHEM_SHAPE_MULTIPOLES>
434.66
6.79
4.84
1.51
3.38
1
0.43
-5.08
0.03
0.39
0.74
-1.21
0.1
1.83

> <PUBCHEM_SHAPE_SELFOVERLAP>
889.435

> <PUBCHEM_SHAPE_VOLUME>
254.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$