5360962
  -OEChem-10091903233D

 26 25  0     1  0  0  0  0  0999 V2000
   -2.9013    0.2440   -1.3589 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.0644   -0.3982    0.4446 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0800    1.1813   -0.8891 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0972    0.3018    0.0952 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2896   -0.4857    0.1749 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5122    0.4124    0.4121 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1489   -0.2252    0.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663    1.8777    0.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0873   -1.4276    1.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8621   -1.5594   -1.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376    0.1949   -0.1612 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038   -0.1161   -0.2971 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2761   -0.1284    0.9800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8501    2.4906    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5677    2.2973    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3139    1.9799    1.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6089   -1.1373    2.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0890   -1.8057    1.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5152   -2.2323    1.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2472   -1.8646   -2.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4960   -2.0075   -0.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8410   -1.9382   -1.3715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2097   -1.2899    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5602    0.7510   -0.9602 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0272   -0.9705   -0.8306 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2263    0.1120    0.5715 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  3 11  2  0  0  0  0
  4  7  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5360962

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.46
10 0.23
11 0.78
12 0.3
2 -0.09
23 0.37
3 -0.57
4 -0.51
5 -0.73
6 0.29
7 0.33
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 10 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0051CD4200000004

> <PUBCHEM_MMFF94_ENERGY>
19.6363

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.387

> <PUBCHEM_SHAPE_FINGERPRINT>
10680689 15 17988934366128828672
124424 183 15791718694676232132
12932764 1 17846787303497485442
13024252 1 11819275585753769195
14144814 61 17894632526474176384
18186145 218 17603876606763293084
20645477 56 17632021840670472785
20645477 70 16805592613329634682
20871999 31 17488730204363537085
22169311 21 16773516573264948046
22959321 105 17203324524732461560
23402539 116 18409164415924686045
23557571 272 16988846064051363024
3248919 1 18334018310872543050

> <PUBCHEM_SHAPE_MULTIPOLES>
229.1
6.98
1.47
1.38
8.31
0.12
0.29
-0.53
-2.01
-1.82
-0.12
-0.79
-0.36
-0.64

> <PUBCHEM_SHAPE_SELFOVERLAP>
415.449

> <PUBCHEM_SHAPE_VOLUME>
149.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$