2231322
  -OEChem-05102407073D

 39 42  0     0  0  0  0  0  0999 V2000
    0.6906   -2.4705   -1.5635 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1192    2.6106   -1.5106 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    1.0705   -0.9038 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3142   -0.7075    2.1777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1089    3.6511    0.7342 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    0.8091    0.4542 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4777    0.0874   -1.4338 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0685   -1.4725    0.3531 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4773   -1.1341   -0.8452 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7856   -0.4531    1.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191    1.0096   -0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -2.8437    0.6857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1375   -3.5037   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8741    0.5431    0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3153    1.8614    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6037    0.2447   -0.4237 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3399    2.8969   -1.5352 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0083    1.6163    1.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2665    2.8657   -0.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.9275    1.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8552   -0.2078    1.5785 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7238   -4.9234   -0.3022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2463   -0.7594   -1.1457 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5193   -1.2245    0.8784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2181   -1.4936   -0.4592 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2510   -3.3214    1.5808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1550    3.8971   -1.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1315    2.1946   -2.2257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9291    2.1202    2.1990 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0057    1.6159    1.9948 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8033    2.7272    1.3080 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2707    2.3006    0.3779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0996   -0.0104    2.6178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0813   -5.4557    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3675   -5.0133   -0.3248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1326   -5.4338   -1.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066   -0.9626   -2.1826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2799   -1.8127    1.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7490   -2.2889   -0.9766 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4 10  2  0  0  0  0
  5 19  2  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 26  1  0  0  0  0
 13 22  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  2  0  0  0  0
 17 19  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  1  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 25  2  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2231322

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.08
10 0.72
11 0.65
12 -0.15
13 -0.14
15 0.05
16 0.14
17 0.29
18 -0.15
19 0.59
2 -0.37
20 0.3
21 -0.15
22 0.18
23 -0.15
24 -0.15
25 -0.15
26 0.15
29 0.15
3 -0.28
33 0.15
37 0.15
38 0.15
39 0.15
4 -0.57
5 -0.57
6 -0.42
7 -0.58
8 -0.09
9 0.17

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 1 8 9 12 13 rings
5 3 14 15 16 18 rings
6 14 16 21 23 24 25 rings
6 6 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
00220C1A00000001

> <PUBCHEM_MMFF94_ENERGY>
48.7857

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.709

> <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17690018029730182837
10165383 225 11959155514652093721
10764073 3 11171312613175554558
1100329 8 17907007731719158128
12553582 1 18410586088923140277
12712778 12 16314701086722292754
128993 33 10879407535413088715
13140716 1 18195532493608468963
14178342 30 18341335487567342817
14223421 5 18125151645870268262
14251757 17 17608904527429545653
14251757 5 16755521712209268422
14787075 74 17486768855433308849
14848160 33 18041281045259327547
14863182 85 18337405923208850140
151778 21 11023825115204677059
15475509 84 17178834243328219722
17138139 8 17194312051601163103
18981168 100 11527077024376010269
21315764 371 17702662310402046859
21421861 104 18263668232860670145
23559900 14 18263936453367487997
238 59 18045799028600491873
3797600 57 17346311635205395520
392239 28 17987218105624037968
4409770 3 16607450464190359262
469060 322 17334432481630163930
484985 159 15003822788512271850
6287921 2 18272663319832876151
7097593 13 17981336594599365507
7226269 152 15311242429713357084
81228 2 17903076629710048253

> <PUBCHEM_SHAPE_MULTIPOLES>
494.62
6.61
5.05
1.68
6.29
3.31
0.12
0.68
2.37
-2.87
-0.94
-0.51
-0.25
-0.63

> <PUBCHEM_SHAPE_SELFOVERLAP>
1070.661

> <PUBCHEM_SHAPE_VOLUME>
275.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$