68128
 OpenBabel05082101303D

 39 39  0  0  1  0  0  0  0  0999 V2000
   -1.1002    0.3611    1.0187 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0269   -0.7788    1.4602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9231    1.5834    0.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0520   -1.1708    0.3890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1424   -0.0672   -0.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6501    0.0057   -0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1397    1.2445   -0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7495   -1.2492    0.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1227   -1.1894   -0.4335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8490   -0.2872   -1.1929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1064    0.5502   -1.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8737    0.0713   -0.1026 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    0.2576   -0.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8922    1.5503    0.2945 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1458   -0.8816   -0.3397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4949    0.6662    1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5747   -0.4456    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4656   -1.6664    1.7738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3254    2.3720    0.1091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3058    2.0627    1.4923 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8478   -1.7518    0.8707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5770   -1.8311   -0.3471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6135    2.0700   -0.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.1755   -0.0351 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9207   -1.2992    1.3325 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0232   -1.2865   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6809   -2.0682   -0.0912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6642   -0.6844   -0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5968   -1.0278   -1.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2213    0.6070   -1.7039 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5560    0.2130   -2.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7222    1.3832   -1.5544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2780    0.9570    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5124    1.8856   -0.5428 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1708    2.3440    0.5151 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5298    1.4241    1.1753 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6690   -1.7463   -0.8073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6317   -1.2154    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9261   -0.5506   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  1  0  0  0
  2  4  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  2  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
68128

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 0.14
10 0.14
11 -0.3
12 -0.29
13 -0.28
14 0.14
15 0.14
23 0.15
3 0.14
31 0.15
32 0.15
33 0.15
4 0.14
5 -0.28
6 -0.28
7 -0.29
8 0.14
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
3 13 14 15 hydrophobe
4 5 8 9 12 hydrophobe
6 1 2 3 4 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
00010A2000000045

>  <PUBCHEM_MMFF94_ENERGY>
22.3269

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.368

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 17167864187919984237
11128504 68 15410613735573850512
11132069 177 17821732736536081652
11315181 36 18113904866553381464
11401426 45 17313099761201597879
11543360 7 17989203728854802390
11615757 297 17346882247491073642
12119455 92 18334572434731818878
12186901 62 12823025192078443961
124424 183 14923948954937629261
12616999 72 15267351725787656324
128620 24 16774077358475698116
13533116 47 17749943354589877466
13675066 3 12829493648970390500
14004511 7 12829209979165164715
14123238 8 14764626413454555418
14289901 80 17988645147062612138
14943859 89 15213018246056408475
15375358 24 18040435490415361722
17834072 14 17967816084511166396
17834072 33 18131067143255944726
17834072 8 9223241731995028554
1813 80 13398630575695775864
187816 3 18260544520446931899
19489759 90 18113333111415908440
200 152 18131068233929665799
20279233 1 18187373107739094146
20300324 65 18272650138883796961
20528008 55 18259985968097040058
20645477 56 18188215278096342789
20645477 70 18272371919782863206
20871999 31 18271513222881745021
22094290 60 13614525138338989651
22854114 59 18408324393578774968
23402539 116 18408601444786728205
23557571 272 17917718954695124521
23559900 14 18261110777377458792
265663 24 18060700572379283094
2838139 119 14201659971949785247
296302 2 18260829293468051911
328317 168 18335698355770281774
351380 180 18410854356844027136

>  <PUBCHEM_SHAPE_MULTIPOLES>
308.69
10.38
1.47
1.1
8.18
0.23
0.04
0.71
-1.82
0.3
0.16
-0.85
-0.05
0.36

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.689

>  <PUBCHEM_SHAPE_VOLUME>
184.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
