9568700
  -OEChem-04262422573D

 27 26  0     1  0  0  0  0  0999 V2000
    3.1558   -0.7574   -0.3149 S   0  0  2  0  0  0  0  0  0  0  0  0
    3.0658   -1.7376    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4300   -0.2733    0.5629 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6883    0.8879   -0.9778 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3711    0.4288   -0.0281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -0.6022    0.5161 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    0.6629    0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    1.3836    1.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9777    1.6149   -1.0366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7288    0.0893    0.5606 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0770   -1.3224   -1.6484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5970    0.0823   -0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0239   -0.4567    0.0965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7749    0.7146    2.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.7788    1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0446    2.2218    1.6792 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9658    1.8617   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5093    2.5593   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3609    1.2343   -1.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7207   -0.6306    1.4007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.5159   -1.3205 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4863   -2.2736   -2.0039 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0993   -0.6337   -2.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4462   -1.2438    1.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3928   -1.4388   -0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1150    0.2487   -0.7326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6053   -0.1022    0.9511 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  1 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4 12  2  0  0  0  0
  5 10  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  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
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9568700

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 0.11
10 0.33
11 0.19
12 0.78
13 0.3
2 -0.5
20 0.06
24 0.37
3 -0.09
4 -0.57
5 -0.51
6 -0.73
7 0.25

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 7 8 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
009201BC00000006

> <PUBCHEM_MMFF94_ENERGY>
19.8588

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.388

> <PUBCHEM_SHAPE_FINGERPRINT>
12346645 6 17989205979776413560
12616999 72 17988094377504307518
12932764 1 17847060012535953333
13296908 3 18334853909629245805
14251717 144 17917997157017564751
14252887 29 17988646255470246498
15477762 27 18260832587887354958
18186145 218 18335423439567399785
20279233 1 18113902688387823275
20339313 130 18341057349743167772
20559304 39 17346606257145525328
20645477 70 18201720656497507895
20671657 53 18339367344810754546
20871998 22 17773603715554200574
21730867 7 18201718491912936448
22485316 2 18131347557644764771
23557571 272 18333449837596915381
522135 26 18186805781266492419
5374978 207 17632580457207172625

> <PUBCHEM_SHAPE_MULTIPOLES>
243.81
7.96
1.52
1.22
11.32
0.12
-0.22
1.5
0.82
-1.88
-0.1
-0.74
-0.03
0.35

> <PUBCHEM_SHAPE_SELFOVERLAP>
449.932

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$