61989
 OpenBabel05082101303D

 25 24  0  0  0  0  0  0  0  0999 V2000
   -0.4268    0.8470   -0.7810 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4393   -0.7728   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3481    1.1247   -0.3580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2501    0.9486   -0.0849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9533   -0.6785    0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946   -0.2656   -0.4473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3753   -1.0683   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5119   -0.2001    0.0906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4135   -0.0357    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7401    0.5787    1.3598 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5190   -0.4781    0.9709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1532    1.0683    0.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7176    1.8612   -0.4698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8821   -0.5456    1.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3113   -1.5098   -0.2658 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1577   -0.3741   -1.5364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867   -1.1880   -0.0264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6245   -2.0161    0.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4697   -1.2435   -1.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0655    0.2229    2.1425 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6002    1.6470    1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7676    0.4184    1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0914   -0.8096    1.9202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0809   -1.2909    0.5043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1984    0.3576    1.1603 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  8  2  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61989

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
68
148
39
81
23
79
165
126
167
133
30
186
34
112
97
201
4
31
92
169
20
130
208
44
187
15
96
217
19
47
48
69
51
16
99
106
95
142
226
24
189
2
144
182
8
212
206
6
21
84
160
36
101
72
151
149
28
219
218
17
10
116
179
98
215
73
152
181
3
117
198
11
119
94
91
57
204
203
166
71
139
62
104
107
50
185
37
129
115
192
124
113
150
29
18
93
66
52
74
164
125
205
111
82
183
102
122
5
103
38
216
90
211
55
70
154
155
177
202
175
25
22
127
190
128
88
170
141
9
58
131
45
53
100
78
121
176
87
13
137
136
146
196
227
108
138
109
145
61
220
188
75
105
172
178
54
40
14
143
221
12
140
161
162
26
147
110
123
114
214
213
76
157
43
118
158
42
197
59
224
32
77
7
156
86
207
222
67
195
60
174
120
35
163
168
200
83
180
223
65
210
194
85
191
159
89
49
173
63
193
135
132
153
134
184
46
171
41
209
56
228
33
225
27
80
64
199

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
10 0.06
11 0.06
2 -0.57
3 -0.57
4 0.23
5 0.23
6 0.06
7 0.06
8 0.45
9 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
6

>  <PUBCHEM_CONFORMER_ID>
0000F22500000094

>  <PUBCHEM_MMFF94_ENERGY>
17.7132

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 15554450699572620923
114248 4 12973889225427879590
11987891 38 15357695283988573880
12616999 72 16660369156261545418
12932764 1 16588574405130648286
13675066 3 18411700993370859243
14123238 8 18343585170077825203
14252887 29 18411706469617945282
17834076 25 16487259880277000002
190213 19 17749387070261733309
19422 9 16515688844535353821
20281407 28 18259982669572641172
20281475 54 18114176462746901062
20871999 31 8934710047446501337
21119208 17 7853575703612559707
21293036 1 12251902598866483788
22485316 2 18411414016709996926
22959321 94 17894623773183082018
23402539 116 17346875642417142533
23402655 69 7997975669426534922
42 15 18410016541631024379
449060 50 18130783512253396952
548570 60 14189580715019459867
81539 233 12895083898344668084

>  <PUBCHEM_SHAPE_MULTIPOLES>
218.49
9.39
1.11
0.99
0.5
0.13
0.25
-1.47
2.33
-0.33
-0.13
0.37
0.04
0.52

>  <PUBCHEM_SHAPE_SELFOVERLAP>
390.864

>  <PUBCHEM_SHAPE_VOLUME>
141.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
