123874
  -OEChem-06042102383D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.0574   -1.5670    0.1193 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2951   -0.8740   -0.4406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9852   -0.3340    0.6088 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0804   -0.7043   -0.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3992    1.5943   -0.0301 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7811   -2.0979   -1.2276 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8315   -2.6319    1.1539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4618    2.8680   -0.4283 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3480    0.3708   -0.2532 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1408   -0.2045    0.4788 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805    1.1045    0.7016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2717    0.7343   -0.2775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553    1.7416    0.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0352    1.0212   -1.0767 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5781    0.5933    0.9739 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4597   -0.9307    1.2348 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6622    0.4425    1.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7780    1.9550    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3347    1.2025   -0.5962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7821    0.3397   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0842    1.2583    0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6565    2.0946    1.3507 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3649   -1.3025   -0.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8321    0.8297   -0.4468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5622   -2.6856   -1.1456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5991    3.3379   -0.6999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0105    3.5545    0.0877 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  9  1  0  0  0  0
  4 23  1  0  0  0  0
  5 11  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  8 13  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
123874

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.51
10 0.28
11 0.28
12 0.28
13 0.27
2 -0.55
23 0.4
24 0.4
25 0.5
26 0.36
27 0.36
3 -0.55
4 -0.68
5 -0.68
6 -0.77
7 -0.7
8 -0.99
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0001E3E200000001

> <PUBCHEM_MMFF94_ENERGY>
-4.6053

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.617

> <PUBCHEM_SHAPE_FINGERPRINT>
122479 349 18409451366647335849
12500047 106 18413106173837471024
12532896 13 18408323263480338115
12932764 1 17773608298263303670
13294875 104 18125703622340536946
14123255 52 18336543803082478409
15775835 57 18337390439857250001
1741750 31 18412825772170094008
17834072 32 18409730651159720080
18186145 218 18130233631468660953
18342897 96 18413383237661138255
20605781 55 18337391526668507769
20645477 56 18272093832907218120
20645477 70 17203065014666831230
20653085 51 18272093759993124083
20671657 1 18049157761824516283
21524375 3 18339079264168983371
23402539 116 18194675093466747487
23500284 214 18413396431558286593
23557571 272 18129111176479017724
305870 269 18188487960900257515
3248919 1 18042684090916384926
81228 2 18191586556703437803

> <PUBCHEM_SHAPE_MULTIPOLES>
231.19
6.74
2.79
0.94
4.26
0.07
0
-6
0.33
-2.65
-0.05
-0.08
0.37
0.31

> <PUBCHEM_SHAPE_SELFOVERLAP>
414.783

> <PUBCHEM_SHAPE_VOLUME>
149.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
