8738
  DSViewer          3D                             0

 24 23  0  0  0  0  0  0  0  0999 V2000
   -0.1380   -0.2087   -0.2278 O   0  0  0  0  0  0  0  0  0  1
   -3.6947    0.2644   -0.2157 O   0  0  0  0  0  0  0  0  0  2
   -1.4387    1.6081    0.3430 O   0  0  0  0  0  0  0  0  0  3
    2.2512   -0.3567   -0.1717 C   0  0  0  0  0  0  0  0  0  4
    3.5538    0.3681    0.1550 C   0  0  0  0  0  0  0  0  0  5
    1.0379    0.5272    0.0800 C   0  0  0  0  0  0  0  0  0  6
    4.7605   -0.5322   -0.0565 C   0  0  0  0  0  0  0  0  0  7
   -2.4852   -0.4581   -0.3868 C   0  0  1  0  0  0  0  0  0  8
   -1.3234    0.4549   -0.0513 C   0  0  0  0  0  0  0  0  0  9
   -2.5236   -1.6669    0.5318 C   0  0  0  0  0  0  0  0  0 10
    2.2516   -0.6867   -1.2181 H   0  0  0  0  0  0  0  0  0 11
    2.1639   -1.2701    0.4301 H   0  0  0  0  0  0  0  0  0 12
    3.5400    0.7086    1.1969 H   0  0  0  0  0  0  0  0  0 13
    3.6527    1.2588   -0.4762 H   0  0  0  0  0  0  0  0  0 14
    1.0097    0.8350    1.1318 H   0  0  0  0  0  0  0  0  0 15
    1.0867    1.4202   -0.5541 H   0  0  0  0  0  0  0  0  0 16
   -2.4143   -0.7627   -1.4360 H   0  0  0  0  0  0  0  0  0 17
    4.7083   -1.4162    0.5871 H   0  0  0  0  0  0  0  0  0 18
    4.8221   -0.8674   -1.0968 H   0  0  0  0  0  0  0  0  0 19
    5.6825    0.0074    0.1818 H   0  0  0  0  0  0  0  0  0 20
   -3.4135   -2.2733    0.3325 H   0  0  0  0  0  0  0  0  0 21
   -1.6377   -2.2975    0.4082 H   0  0  0  0  0  0  0  0  0 22
   -2.5772   -1.3585    1.5823 H   0  0  0  0  0  0  0  0  0 23
   -3.7059    0.9771   -0.8774 H   0  0  0  0  0  0  0  0  0 24
  1  6  1  0  0  0
  1  9  1  0  0  0
  2  8  1  0  0  0
  2 24  1  0  0  0
  3  9  2  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  4 11  1  0  0  0
  4 12  1  0  0  0
  5  7  1  0  0  0
  5 13  1  0  0  0
  5 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
  7 18  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 17  1  0  0  0
 10 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8738

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
57
188
209
113
26
170
79
184
146
24
6
210
208
180
59
192
177
121
88
141
133
181
214
198
122
43
182
126
25
220
194
173
144
167
45
203
2
76
91
200
212
127
223
15
66
94
64
30
222
132
13
143
47
172
14
84
207
69
20
61
104
187
196
124
168
10
199
117
9
38
148
218
112
211
102
86
27
164
159
162
149
80
206
139
151
106
53
54
140
108
219
202
4
114
195
42
213
105
65
46
185
166
165
44
137
109
50
221
49
197
71
31
216
36
35
226
22
78
154
56
215
85
62
179
183
18
100
89
107
178
17
142
32
99
93
158
48
147
128
155
225
55
224
190
123
174
70
5
29
73
134
120
34
23
161
12
51
136
204
160
16
152
11
74
83
8
163
175
60
39
227
58
3
101
37
77
135
169
87
19
52
189
81
92
33
103
95
40
153
7
75
116
41
138
130
171
98
67
21
191
110
217
201
115
131
145
118
28
150
90
82
176
68
72
111
156
119
96
63
129
97
125
193
186
205
157

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
2 -0.68
24 0.4
3 -0.57
6 0.28
8 0.34
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 2 donor
1 3 acceptor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
2.222e+011

> <PUBCHEM_MMFF94_ENERGY>
1.3075

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.305

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 14418131812044869364
12932764 1 16660911266373951452
14325111 11 18412262822701780668
177051 138 18409167748851151110
17834074 16 18341054038803677486
190213 19 18408884044949729806
20201158 50 18342739615302496454
20211469 26 18413105065387677700
20279233 1 18059862761303310662
20281407 28 18202284731679476602
20645477 70 17417250914470401958
20828058 44 18410009944798764570
21061003 4 17346882273060534448
21119208 17 17676203572011498014
22485316 2 18186515510486961850
23402539 116 18343294860849311213

> <PUBCHEM_SHAPE_MULTIPOLES>
188.19
7.89
1.23
0.66
6.7
0.1
-0.01
1.6
0.13
-0.91
-0.21
-0.07
0.04
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
344.816

> <PUBCHEM_SHAPE_VOLUME>
120.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
