8878
 OpenBabel05082101303D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -1.8961    0.9193    0.1983 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3979    1.5352   -1.4438 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3858   -0.4570    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7559   -1.1371    0.9074 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    1.0684    0.9047 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5366   -0.7506   -0.3484 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1671    1.7757    0.9101 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.1253   -1.6124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7055    1.4009   -0.2675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5506   -0.0308   -0.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7083   -1.3124    0.0999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8885   -1.8864    0.3583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8770   -0.7477    1.8698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7563   -0.8223    0.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356   -0.8564    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6203   -2.2244    0.9453 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1096    1.4107    1.7647 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0485    1.3926    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4836   -1.3049   -0.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8142    0.3074   -0.3603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3561    1.5454    1.8462 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3031    2.8628    0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4418   -2.1662   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4346   -1.0119   -2.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -0.4795   -1.7789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5196    0.3941   -0.9317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9912   -0.2278   -1.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029   -1.8041    0.4458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9361   -2.8216    0.9054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -1.4389    0.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  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
  8 25  1  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  2  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8878

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.42
11 -0.29
12 -0.3
2 -0.57
28 0.15
29 0.15
30 0.15
7 0.06
9 0.66

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 12 hydrophobe
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
000022AE00000054

>  <PUBCHEM_MMFF94_ENERGY>
9.4074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.303

>  <PUBCHEM_SHAPE_FINGERPRINT>
12841375 7 18269549593260663575
14252887 29 18200875196232220987
15276787 5 15626231203737652707
17834069 15 10735882750953738212
18522851 12 18263373490160016827
19766037 51 17968386757232783827
20645477 70 18126829711537098815
20711983 138 17702380650319359282
20871998 22 18342173396894514489
20871999 31 17676480640773749735
23382010 3 14851889213526901137
23557571 272 16879043378330011653
4175511 376 16082501170175272500
4416823 128 18411417345183109379
449060 23 18411419527010697387
58734985 102 17604430824447166141
81228 2 17126469564047643536
94968 8 18262517116768127627

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.22
2.1
1.32
1.8
0.3
0.34
-4.97
0.15
0.69
-0.07
-0.77
-0.01
0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
432.491

>  <PUBCHEM_SHAPE_VOLUME>
148.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
