89560
 OpenBabel05082101313D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -1.4964    1.9415   -0.0755 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3695   -1.3234   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1391   -0.4465   -0.4803 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3336   -0.7376    0.8072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6726   -0.1538    0.7881 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8500    0.6331    0.3673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9123    0.7006    0.4919 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6210    0.5449   -0.9402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8190    0.0080   -0.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4129   -1.1667   -0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0326   -2.3018    0.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8814   -1.5225   -1.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4827   -0.9810   -1.2083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4370    0.4860   -0.9716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1789   -1.4258    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586   -0.6600    1.7906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0499    0.4066    1.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -1.0922    1.2807 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0456    1.3708    0.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5292    1.0047    1.1445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4589    0.9248    1.4145 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    1.4979   -1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3886   -0.2345   -0.9005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9629    0.3464   -1.7909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0071    0.4922   -1.4404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9175    2.3800    0.5711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0589   -1.6162   -0.9929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.6957    0.6897 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 26  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  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  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  2  0  0  0  0
  9 25  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
89560

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.3
25 0.15
26 0.4
27 0.15
28 0.15
7 0.42
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 8 hydrophobe
5 2 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00015DD800000088

>  <PUBCHEM_MMFF94_ENERGY>
7.9994

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.375

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 16153421766073869775
12162725 195 18187362095527115960
124424 183 11097849700841962403
12897270 3 18272929414488982019
12932764 1 18189625929617709403
14325111 11 18413106134813487314
14390081 3 18410857637940474488
15310529 11 18272082760587049871
15775835 57 18341900666671886272
170605 34 18334015012601559674
18511873 20 9295294945129449599
190213 19 13973963216300405619
19973954 147 18196652899904194776
20711983 171 18339082588268215044
20871999 31 18336813287169791247
21028194 46 18272649039440754010
21293036 1 17846501469508783768
23552423 10 18195245516462641235
25610 137 18410576223198658059
3248919 1 18199739259102877731
528716 315 18341896307448717023

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
6.15
1.4
0.93
0.76
0.27
0.01
0.03
-1.06
-0.4
-0.04
0.36
-0.01
-0.34

>  <PUBCHEM_SHAPE_SELFOVERLAP>
361.456

>  <PUBCHEM_SHAPE_VOLUME>
128.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
