79547
 OpenBabel05082101303D

 42 42  0  0  0  0  0  0  0  0999 V2000
   -2.0812    1.6644    1.2474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9928    2.2284   -0.7898 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8709    1.2635   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4438    0.7349   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931    0.3100   -1.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5599    1.7398    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0008   -1.0699   -0.7932 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1239    1.2243    0.3758 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5622   -1.0112    0.6277 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7693    2.1970    1.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6639   -2.3991    1.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7258    1.4084    0.0750 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0778   -0.0302   -0.0305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7469   -0.5035   -1.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7390   -0.9085    0.9989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774   -1.8550   -1.2586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0695   -2.2600    0.8994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7387   -2.7332   -0.2294 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2968    1.4984    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8368    2.2133   -1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4499   -0.2089    0.0560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0183    0.5275   -1.4896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3999    0.1722   -2.4397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7710    0.7949   -1.5372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5556    2.6962   -0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9763    1.9284    1.2397 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6892   -1.6420   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -1.6214   -0.7965 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    1.0366   -0.6280 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    0.2548    0.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5517   -0.5403    0.6176 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9187   -0.4063    1.2742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8106    3.1754    0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    2.3519    2.1501 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6801   -2.8756    1.3007 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3226   -3.0422    0.6492 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0723   -2.3364    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0194    0.1642   -1.9723 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2211   -0.5844    1.8969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5984   -2.2237   -2.1373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066   -2.9444    1.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9961   -3.7855   -0.3067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  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 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  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 39  1  0  0  0  0
 16 18  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 18 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79547

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.43
10 0.28
12 0.63
13 0.09
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
38 0.15
39 0.15
40 0.15
41 0.15
42 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 13 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
000136BB0000005D

>  <PUBCHEM_MMFF94_ENERGY>
35.012

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 8646477532284843250
10803635 8 18261107414059844229
11159736 12 18408886218324539848
11211813 140 17389359560534371306
11796584 16 18341054000312086332
12410352 35 18408604734747578986
12616971 3 18041571239141208664
13887833 79 16515677849603874254
14251740 79 18187367644424727355
14251751 18 18343014481078815610
14251764 30 17607544706471775619
14480069 147 17894922827366575074
14848178 5 18410004430208547002
14950920 106 13973695996620993758
15239154 128 9439402411381510880
15250474 111 18335421240776590538
15342168 16 11459240473179216343
17857418 61 18335417950862991498
20403669 9 18201728391570051895
20621476 91 17274808195244248374
20843269 155 18341887528673376654
21054139 6 18335713780037072300
21315763 87 16845565439913961222
21728266 224 18412540990464028640
23403322 49 18341897449873003557
23559900 14 18339911718814953657
25122255 55 17987247646905069326
27216 239 8646777681594798861
312425 83 17023181669192851380
44062 13 18408324358612615725
5104073 3 18060142059043001472
5365585 94 18338531835895651542
559249 180 18264485100763321793
59682541 52 15937228080407445979
633830 44 16226058764681412148
7062679 13 18268430307392544167

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
13.39
3.13
1.36
17.52
0.72
0.04
9.54
1.74
-1.45
-0.71
0.22
0.2
-1.6

>  <PUBCHEM_SHAPE_SELFOVERLAP>
706.432

>  <PUBCHEM_SHAPE_VOLUME>
214.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
