108518
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
    1.8130   -0.6032    0.3802 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4039   -0.3693   -1.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0543    0.3430    1.5640 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8019   -0.9940    1.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8277    0.4288    0.3106 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7016   -1.2718    0.4468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8334   -0.2551    0.2816 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5565    1.7718    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6902   -0.5756   -0.9442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6269    2.9642    0.0218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7980    0.4484   -1.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6618   -0.6792   -0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -1.2080   -0.2349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723    1.1671    1.6012 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5772    0.4318    2.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0818   -1.8146    1.7575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4081   -0.9982    2.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2196    0.2842   -0.5889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1499   -2.2640    0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1142   -1.3486   -0.4738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4589   -0.2483    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224    0.7531    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2342    1.7805   -0.6815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2014    1.9264    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0628   -0.5941   -1.8430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1344   -1.5721   -0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0636    2.8173   -0.8145 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0428    3.1437    0.9288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2090    3.8704   -0.1756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3991    0.1987   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4623    0.4723   -0.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3846    1.4517   -1.2778 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8669   -2.2095    0.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4263   -0.5310    0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.2703   -1.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
108518

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
13 0.06
2 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 11 hydrophobe
1 2 acceptor
5 3 4 6 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0001A7E600000014

>  <PUBCHEM_MMFF94_ENERGY>
11.6871

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10610426 29 17417807292854750066
10922049 32 8646767811696395816
13083527 12 14907883999166005187
13549 16 18409446947400320811
14181834 199 17917432089755802064
14252887 29 12031512146151989711
14350558 41 16917352549637882255
15775835 57 12973605546916856735
17041 50 18408879646681796061
17357990 137 14996833437427703353
17834072 14 16630522908360840163
18186145 218 18335699473068401515
201361 129 11170177748980952214
20233049 118 17967523554256948116
20653085 51 14563398236071516238
20671657 53 18343308058502953236
21947302 44 18192144013219718193
22224240 67 8934704600842043751
22620623 9 17770804328632131796
22802520 49 18189343522912566633
232386 152 15697997478791590087
23402539 116 18268994193753902368
23532345 88 18056191608031928391
251288 83 13039183727537942638
2637199 183 15213304088519259983
3060560 45 18339624690772362511
347723 3 18336263432001754675
549884 4 18187358857195673225
6049 1 17897178024862764243
81228 2 18122649166417573184
9882013 296 11383828268737695519

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.13
2.03
1.47
5.51
2
-0.06
-1.97
4.09
-1.13
-0.16
0.18
-0.29
0.64

>  <PUBCHEM_SHAPE_SELFOVERLAP>
468.792

>  <PUBCHEM_SHAPE_VOLUME>
162.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
