61455
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    0.6464    0.4652   -0.3786 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0308   -1.5979    0.5783 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    1.6423    0.3449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5513    0.3283    0.6952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5386    1.4459   -0.4185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7867    0.0347   -0.3204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9002   -0.5196   -0.5288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5514    0.5992    0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6109   -0.6649   -1.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    1.4780    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855   -0.7412    0.9364 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3512   -0.6935   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6605   -1.7766   -0.1336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6522    2.1979    1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5191    2.2646   -0.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9592   -0.2555    1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806    0.5805    1.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0887    2.4259   -0.6218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7132    1.0011   -1.4047 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6380    0.0449   -1.0116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5081    0.0662   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9923   -0.8240   -1.0595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3083    1.0860    1.3247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9802   -0.3850    0.5815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8696   -1.7010   -1.2698 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3848   -0.1755   -1.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6891    1.5348    0.8479 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3319    1.9988    0.4130 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    2.0282   -0.8187 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4008   -0.7256    1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4094   -1.7859    0.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0857   -0.3042    1.3825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9002   -2.3695   -1.0218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0642   -2.3999    0.5405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5994   -1.5254    0.3702 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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  7  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  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 20  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  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
 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>
61455

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
8 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
3 6 10 11 hydrophobe
4 3 4 5 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
0000F00F0000000C

>  <PUBCHEM_MMFF94_ENERGY>
8.3405

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
11615757 297 17918281951903625544
11806522 49 18338517546818597493
11987891 27 17821447941317490592
124424 183 13695588853663393621
12932764 1 18117005385705630869
13237642 15 17917425453756874098
14004511 7 8718825384117172741
14251717 144 18335140933376843853
14251752 14 17749377141194131023
15531645 54 7925369427581290297
17834072 14 16008746922337237157
17834072 8 11386357136706841171
17862501 102 18260541187315096130
18186145 218 18058458607893045020
18511873 20 9727632799964457005
190213 19 17418093178668025288
19050596 39 18411703149386711993
19107657 47 16008753489500455204
200 152 17458061556198632629
20621476 91 18128233770300133435
20828058 44 18273215266216754297
21079973 296 18410576231746576595
22485316 2 18410012105172491717
22959321 105 18410011018382560477
22959321 4 18408602565208728804
23402539 116 17167861928672416413
23557571 272 17987528021716342413
23559900 14 18127973005824236550
265663 24 18187362108517551946
2871803 45 18408599280038866871
3286 77 18334288756568741244
32948 21 7925637717367007514
474229 33 18411417353815345782
58051976 378 18271804566944157175
6333272 397 18336265734241433512
9882013 296 18272370879851657245

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
9.75
1.75
0.89
2.45
0.06
-0.01
-2.41
-0.52
1.07
-0.06
-0.31
-0.1
-0.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.577

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
