166760
  -OEChem-04202401513D

 39 40  0     1  0  0  0  0  0999 V2000
    5.0742    1.2899    0.1767 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.1398   -0.5719    0.9587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6601   -2.7048   -1.3067 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3591   -3.5428    0.3076 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6315    0.6292    0.4993 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0337   -0.0010    0.0099 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9168    1.8344   -1.3379 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5446    2.3043    1.1776 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6196    2.4572    0.7926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2088   -1.9991    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9701    0.1208    0.1227 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5858    2.2086   -0.3332 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0894   -0.9779    0.4535 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6726    1.9158   -1.4210 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3139   -1.7579   -0.9175 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6243   -2.3931   -0.4960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0869   -1.0206    0.3511 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2424   -1.3105    0.3832 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1155   -0.3384   -0.3978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3376    0.1306    0.1708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5661    1.3927   -0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6932    1.4283   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0241    1.9533   -0.1842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4815   -1.0473    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4779   -1.0617   -1.7481 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2445   -2.7098   -1.3392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5773   -1.6763    1.0788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8108   -1.7293    1.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5337    0.1980   -1.1541 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9225   -0.8801   -0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -3.3455   -0.5826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2167   -3.8970    0.5986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4741    1.6683   -0.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5918   -1.8467    0.6216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9658   -0.0897    0.3318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6132    2.2806   -1.5277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2326    1.5256   -2.2484 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9984    0.1361   -0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.3442   -1.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 16  1  0  0  0  0
  4 32  1  0  0  0  0
  5 19  1  0  0  0  0
  6 38  1  0  0  0  0
  7 39  1  0  0  0  0
  9 23  2  0  0  0  0
 10 24  2  0  0  0  0
 11 17  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 21  2  0  0  0  0
 12 22  1  0  0  0  0
 13 20  1  0  0  0  0
 13 24  1  0  0  0  0
 13 34  1  0  0  0  0
 14 23  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 22  2  0  0  0  0
 21 33  1  0  0  0  0
 22 23  1  0  0  0  0
 24 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166760

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 1.51
10 -0.57
11 0.05
12 -0.57
13 -0.49
14 -0.8
15 0.28
16 0.28
17 0.54
18 0.28
19 0.28
2 -0.56
20 -0.09
21 0.04
22 0.14
23 0.72
24 0.57
3 -0.68
31 0.4
32 0.4
33 0.15
34 0.37
35 0.06
36 0.37
37 0.37
38 0.5
39 0.5
4 -0.68
5 -0.55
6 -0.77
7 -0.77
8 -0.7
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
7

> <PUBCHEM_CONFORMER_ID>
00028B6800000006

> <PUBCHEM_MMFF94_ENERGY>
27.9996

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.251

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18411421687437431900
10670039 82 18188505631187290492
10906281 52 18189074099951698699
11488393 25 17559691541937199390
12390115 104 18272385164754933753
12403259 118 18113614612336950956
12403259 415 18272932756638417200
13140716 1 17906739451061322595
1454969 45 18341050843421732391
14787075 74 17969785361460815691
14790565 3 18412549833485803744
15196674 1 18409450267383459008
17980427 23 17821738255574410381
21033648 144 18263639563642557965
23227448 37 18128251388635568700
23557571 272 18410584984594513631
23559900 14 18122622747562467483
2838139 119 18339913832244688420
350125 39 18338803432874758521
474 4 18334297526754777100
474229 33 18337392741901919314
5104073 3 18335140843219227243
6442390 28 18411984689125704506
67856867 119 18263073328102568834
9709674 26 17910112409264660279
9981440 41 18260831513924394962

> <PUBCHEM_SHAPE_MULTIPOLES>
425.01
11.98
3.37
1
6.52
1.1
0.17
-7.65
-1.26
-0.55
0.28
0.04
-0.08
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.357

> <PUBCHEM_SHAPE_VOLUME>
246

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$