6532
 OpenBabel05082101303D

 40 39  0  0  1  0  0  0  0  0999 V2000
   -1.6450    0.5066   -0.1795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0993   -1.4062    1.0265 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2619    0.4151    0.2047 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4718    1.5983   -0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9771    1.6743   -0.1945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2499    0.5583    1.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2533   -0.9108   -0.3159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8681   -0.2562   -0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6869    0.4654   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4506   -0.4788    0.3090 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8115   -0.1067   -0.2683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3828    1.0892    0.3093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -0.3337   -1.7120 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.9467    0.4002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4739   -1.3189   -0.8594 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5012    0.4509    0.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2945    1.5652   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0066    2.5386   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1453    1.8142    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3728    2.5613   -0.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7676    1.4788    2.0296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7239   -0.2456    2.2983 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7733    0.6183    2.1181 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1941   -1.0501   -1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4908   -1.0543    0.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3003    0.0697   -1.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4397    1.2165    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8291    1.9278   -0.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884    1.1632    1.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9600   -0.2642   -2.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5086   -1.2826   -2.0667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3540    0.4733   -2.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0228   -2.8560   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -1.9205    1.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5325   -2.1209   -0.1167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4871   -1.0760   -1.1952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9180   -1.7022   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5834    0.4882    0.7786 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2019    1.4694    1.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3153   -0.1940    1.8129 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  1  1  6  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 14  2  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
  9 26  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6532

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.28
14 -0.3
15 0.14
16 0.14
2 -0.57
24 0.15
26 0.15
3 0.42
33 0.15
34 0.15
5 0.14
7 -0.29
8 0.06
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
3 11 15 16 hydrophobe
3 8 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0000198400000018

>  <PUBCHEM_MMFF94_ENERGY>
36.1933

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18411696603935725987
11132069 177 18408886252325809474
11401426 45 18273492377374920893
124424 183 17894346700357945441
12592029 89 17967817123856478619
13464514 151 17969215647271201301
13571099 22 18341337764147526652
13675066 3 18272654575236763216
14251717 144 18410855456102460414
14251751 93 18262235642034458291
14289901 80 14404917894113540254
14943859 89 16515683364030554877
14993402 34 18335144202331895334
15375358 24 18339079393250156392
15848700 24 18411135831894571620
15848702 151 18130791126871613014
16945 1 18187080654778320297
17834072 14 18413389852016450984
17834072 8 18113336405471156468
17862501 102 17632297848148209246
18186145 218 17676488379777536669
200 152 17989208135633633974
20645477 70 18335987553441101654
21256008 23 9655580729117477590
22485316 2 17275101734388252989
22713019 99 18409172099642414094
231179 274 17095792266124364477
23402539 116 17632573838377862492
23559900 14 18337960086403294108
25 1 18186519882658174099
2748010 2 18045507666371545873
296302 2 16630526267025220008
4072396 5 18188474801289170194
57812782 119 18409451409918619252
633830 44 18335142007107871589
69090 78 17989484147644189350
9882013 296 13183026219687397328
9971528 1 18413952780690364228
9981440 41 17191207043106237777

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
8.87
1.63
1.23
0.71
0.15
-0.08
0.49
1.56
0.56
-0.03
-0.37
0.05
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
612.719

>  <PUBCHEM_SHAPE_VOLUME>
193.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
