31288
  -OEChem-04232422023D

 34 33  0     0  0  0  0  0  0999 V2000
   -2.7981    0.3050    0.0110 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7884   -0.2761    0.0178 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3306    0.5296   -0.0062 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7045   -1.3276    0.0141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1921    0.3463   -0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9475   -0.5295   -0.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4693   -0.4887   -0.0328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -0.4572   -0.0058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4120    0.4870    0.0141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7095    0.3881    0.0313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9369    0.5602    0.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1808   -0.3075    0.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359   -0.1158   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6500    0.8862   -0.0331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1698    1.0323   -0.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1718    0.9823    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9301   -1.1357   -0.9420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9440   -1.1985    0.8399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5012   -1.0934   -0.9466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4777   -1.1826    0.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5596   -1.0845   -0.9047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5616   -1.1220    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4426    1.1419   -0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4561    1.1243    0.9055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7486    1.0749   -0.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6124   -0.2302    0.0109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7242    0.9805    0.9518 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.2124    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9341    1.2028   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1923   -0.9377    0.9157 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1776   -0.9674   -0.8579 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5838    1.4887   -0.9425 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6099    0.3617   -0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5989    1.5214    0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
31288

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.56
11 0.28
12 0.28
13 0.66
14 0.06
2 -0.56
3 -0.43
4 -0.57
6 0.28
8 0.28
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
1 4 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00007A3800000005

> <PUBCHEM_MMFF94_ENERGY>
14.3752

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18131636708018106217
12091667 2 18410575094366031667
13533116 47 17775004545008211190
1420 363 17458347437621923843
14251764 18 18201721747645898377
14251764 46 17095241423451641769
17834076 25 18410573989456967937
18006028 8 17632857529753117201
20281389 69 18408039606665730169
20621476 8 17967812713584123309
20645477 70 18339080390115637910
22224240 67 15285357344750891657
23035841 295 17749106695144901179
23402539 116 17775279478575156733
23521765 1 18341895198962045669
33684 2 18410573985151451146
42788 4 18410573985156738885
4463277 17 18409448089566274405
8209 1 18412545418454036972

> <PUBCHEM_SHAPE_MULTIPOLES>
264.64
22.18
0.9
0.59
8.54
0.08
0
-0.93
-0.08
-0.7
0
0.06
-0.01
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
482.792

> <PUBCHEM_SHAPE_VOLUME>
168.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$