38258
  -OEChem-05072408483D

 43 44  0     1  0  0  0  0  0999 V2000
    2.2684    1.7982   -0.8330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245   -1.9084   -1.2885 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7756   -1.2304   -0.9173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1391    2.9661   -0.2335 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6235    2.0128    0.5838 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8354    1.7465    0.6139 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4789   -1.4707   -1.0499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5053   -1.4325   -1.0266 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2186    0.1963    0.0704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5757    1.1964    0.2556 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9921   -0.6914    0.5273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -0.6150    0.5737 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4319    2.2704   -0.1370 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1582   -0.2206   -0.4161 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2007   -1.9633    1.2020 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2037   -1.9325    1.2208 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8604    0.0067   -0.3918 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8336    0.1037   -0.3357 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3925    1.4485   -0.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9677   -0.8153   -0.7586 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5524    1.5477    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9601    0.9969    0.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156   -0.9187    0.2943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9175    2.3720    0.7872 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8550   -1.3832    0.1180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8598   -1.3357    0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0128   -2.7444    1.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8625   -0.4588   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2921    0.4494   -1.2220 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2080   -0.6465    1.5181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2111   -0.6185    1.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3796    3.2825   -0.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0696   -0.6296   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -1.7894    0.6588 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8737   -0.6315    1.0282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2650    2.0743    1.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6545    3.0938    1.1500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0161   -3.4900    1.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0269   -3.2496    0.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735   -1.8088    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5567   -1.7672    2.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0872   -1.3678   -1.5893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    3.0860   -0.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  2  0  0  0  0
  2 20  2  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4 24  1  0  0  0  0
  4 43  1  0  0  0  0
  5 21  2  0  0  0  0
  6 22  2  0  0  0  0
  7 25  2  0  0  0  0
  8 26  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 23  1  0  0  0  0
 10 18  1  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 11 17  1  0  0  0  0
 11 25  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 21  1  0  0  0  0
 13 32  1  0  0  0  0
 14 20  1  0  0  0  0
 14 22  1  0  0  0  0
 14 33  1  0  0  0  0
 15 25  1  0  0  0  0
 15 27  1  0  0  0  0
 15 40  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 41  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 23 34  1  0  0  0  0
 23 35  1  0  0  0  0
 24 36  1  0  0  0  0
 24 37  1  0  0  0  0
 27 38  1  0  0  0  0
 27 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
38258

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
35
1 -0.57
10 -0.66
11 -0.73
12 -0.73
13 -0.49
14 -0.49
15 -0.73
16 -0.73
17 0.66
18 0.66
19 0.57
2 -0.57
20 0.57
21 0.69
22 0.69
23 0.58
24 0.58
25 0.69
26 0.69
27 0.6
3 -0.68
30 0.37
31 0.37
32 0.37
33 0.37
4 -0.68
40 0.37
41 0.37
42 0.4
43 0.4
5 -0.57
6 -0.57
7 -0.57
8 -0.57
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 1 acceptor
1 11 donor
1 12 donor
1 13 donor
1 14 donor
1 15 donor
1 16 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 10 14 18 20 22 rings
5 9 13 17 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
45

> <PUBCHEM_CONFORMER_ID>
0000957200000001

> <PUBCHEM_MMFF94_ENERGY>
39.3152

> <PUBCHEM_FEATURE_SELFOVERLAP>
91.497

> <PUBCHEM_SHAPE_FINGERPRINT>
10595046 47 18342452655948253335
13103583 49 11602812472103659055
13167372 99 18413106156541414392
13402501 40 18408322198265417996
14394314 77 18410578358241678873
14739800 52 18337658776581568570
15183329 4 18412266112641630194
21298829 104 18410012160770157488
23559900 14 18201147862817213273
245318 6 17605573225639524509
2838139 119 18411698781278247894
445580 204 18412823620512836912
5104073 3 17676482878141079506
5385378 56 17895188871074430066
543368 44 18412260636980145391
57724786 102 17532098357345667220
59755656 520 18040996245635947795

> <PUBCHEM_SHAPE_MULTIPOLES>
468.84
18.81
3
1.01
3.32
0.69
-0.01
8.3
-0.92
-0.31
0.49
-0.27
-0.41
-0.87

> <PUBCHEM_SHAPE_SELFOVERLAP>
973.553

> <PUBCHEM_SHAPE_VOLUME>
265.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$