61984
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    0.1909   -1.1589    0.2504 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602    1.0571    0.6239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0671    1.1017    0.6668 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5602   -0.8358    1.1147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9619    0.5215    0.5308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980   -1.8387    0.0588 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1290    0.4384   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8649   -1.3403   -0.6831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    1.7988   -1.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6937    0.1031    0.3481 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1391    0.1223    0.0093 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8279   -0.6618   -0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1546   -0.1763   -0.7383 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1219    0.8691    0.1552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4207   -1.2625    1.6452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7813   -0.6892    1.8716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2458    1.1802    1.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1282    1.0107    0.0285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8976   -2.0770   -0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472   -2.7732    0.5765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8987   -0.2456   -1.2763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.0509    0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5413   -2.1090   -1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.4354   -1.2676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2836    1.7201   -1.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7088    2.5215   -0.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5813    2.1903   -1.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4674   -1.4799   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0257   -0.5422   -1.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8703    1.5445    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  2  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61984

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.43
10 0.81
11 0.05
12 -0.15
13 -0.15
14 -0.01
2 -0.28
28 0.15
29 0.15
3 -0.57
30 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0000F22000000079

>  <PUBCHEM_MMFF94_ENERGY>
22.6128

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18411134779084232273
10922523 26 18342185504507685054
11471102 20 18060140942583138124
11543360 7 13901907829901898874
124424 183 18202286909275420426
12500047 106 18409166636180535710
12555020 224 17774730766180262070
13296908 3 18130235963963034674
13675066 3 18334584576409075554
14251752 14 18114189593063208190
14445660 50 15140685790837790211
14993402 34 17132393917059186669
15375358 24 18201999941119726300
17834072 32 18260266318077688749
17834072 8 18340493283382982574
18186145 218 18272100408676247434
200 152 16200154283082609354
20279233 1 18202286913649418014
20645477 56 18411423950974562491
20645477 70 17846790580879779694
22926399 65 18407477760624035197
231179 274 18334011657773068183
23402539 116 16487262049578330659
23402655 69 17989202608243008005
23559900 14 18202005434963166098
4028521 119 18412260619225536157
4175511 318 18260548922545888829
633830 44 17022626390167317738
6430166 295 18334290950790341345
69090 78 17847062185673165766

>  <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.99
1.62
1
0.1
0.13
0.04
-3.77
1.86
-1.45
0.17
-0.32
-0.05
1.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
541.009

>  <PUBCHEM_SHAPE_VOLUME>
160.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
