16821
 OpenBabel05082101303D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.2748   -0.1722    0.8484 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5231   -0.4487    1.2071 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3893   -0.2759   -0.2766 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1352    1.1128   -0.8454 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4450    2.0184    0.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1053   -1.2013   -1.2370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9209    1.4611    0.5779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8388    1.3034   -0.6356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5649   -0.9231   -0.9652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2166    0.7776   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1116   -0.6041    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5470   -0.5098    0.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4669   -1.1910    0.8235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4299   -1.3471   -0.3432 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4634   -0.7619    0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5789    1.0587   -1.7859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0928    1.5895   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3203    3.0168   -0.2620 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0683    2.1427    1.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8876   -2.2435   -0.9697 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8238   -1.0632   -2.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3815    2.1651    1.2827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7858    0.5305    1.1316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9592    2.2697   -1.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4222    0.6036   -1.3664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9420   -0.0948   -1.5714 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1766   -1.8164   -1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8381    0.7314   -1.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6971    1.4806    0.4638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6066   -1.2965   -0.2618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5119   -0.5624    1.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9308   -0.5603    1.5910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006   -2.1744    1.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9691   -1.9070   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3221   -1.8935   -0.0201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7625   -0.3776   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  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  6  1  0  0  0  0
  3 15  1  1  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  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
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16821

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
3 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 14 hydrophobe
1 2 acceptor
5 1 3 6 9 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
2

>  <PUBCHEM_CONFORMER_ID>
000041B500000061

>  <PUBCHEM_MMFF94_ENERGY>
8.7736

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 10447931693589220555
10447042 23 18041270036957837510
12363563 72 18336274495937514699
12892183 10 16630536111401524931
14123255 52 8502368906465198285
14178342 30 18196659492557733400
14251710 61 18411990147859942999
14251731 8 18187643579684676453
14251752 14 17023172796381189527
14252887 29 17989492896212924838
15375358 24 18200024028398788333
15422964 175 18272376321664905445
17834072 14 18411697677640561841
17834072 8 18187074058747537279
18186145 218 12107799479501348500
19107657 162 18272373009997135212
193927 3 18336558182949165243
200 152 16225767385013783524
20261772 1 17989486342087816615
20281475 54 18337400330992852893
20374829 77 18259982695885822339
20403669 9 18408888455939567803
20432913 95 17989210352200891851
20621476 91 18198318814692138434
20645477 70 18337390573554838399
20671657 53 17822013129218210573
20871998 22 18272378537773207845
20871999 31 17385442112046179965
21069387 34 16371011750362464842
21119208 17 15285356228254631571
21501925 9 18412545426880603653
21728266 224 17823120259980592400
231179 274 8935002568298102445
23253445 4 17417807374648883393
23402539 116 15357977811306326348
23402655 69 12901550143317465950
23532345 42 18413389821867076052
23559900 14 18123749760461282718
25 1 8214148451624831701
4416823 128 18409735079818894485
5902787 121 18334575737160781856
59682541 35 18268420421021245376
76465 3 17749100063578200640

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
9.91
1.81
1.11
6.85
0.59
0.01
-6.39
-1.38
0.76
0.15
-0.69
-0.17
0.41

>  <PUBCHEM_SHAPE_SELFOVERLAP>
531.776

>  <PUBCHEM_SHAPE_VOLUME>
169.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
