16833
 OpenBabel05082101303D

 41 40  0  0  0  0  0  0  0  0999 V2000
   -2.5972   -0.4978   -0.3809 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0524    1.2141    1.1009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858    1.5005   -1.1394 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1197    0.1582   -0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0651    2.4057   -0.0740 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1831    0.3501    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1494    1.7452    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6769   -0.9656    1.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2888   -1.9187    0.1188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2177    1.4063   -0.4542 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4419   -1.2640   -0.6264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3900    0.7195    0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7014   -1.2464    0.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3918   -2.7320    0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9615   -0.8751   -0.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5637    2.0104   -1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0119    1.3426   -1.9866 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2713   -0.4184   -0.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5361   -0.4306   -1.3705 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7513    3.3407   -0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7937    2.6961    0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7716    0.9314    1.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0253    0.9321    0.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5692    2.4484    1.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1303    0.8598    1.1591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8427   -1.4722    1.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4183   -0.7405    1.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6643   -2.8033    0.6470 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5358   -2.2781   -0.5899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5889    2.3047   -0.9594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8326    0.7363   -1.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1742   -0.8386    0.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9570   -2.0106   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0984   -0.4745   -1.3010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8497   -1.0248    1.2015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4789   -2.9704    0.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -3.3398    0.4286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2100   -3.0216   -1.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1818    0.1924   -0.5258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8261   -1.4423   -0.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8367   -1.0669   -1.7013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  6  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
16833

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
12 0.66
13 0.28
2 -0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
3 13 14 15 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <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>
000041C100000038

>  <PUBCHEM_MMFF94_ENERGY>
10.2081

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18411703157966012547
11046707 91 18410573946823910044
12006461 19 18411134740592972600
122479 349 10519692415393258636
12410352 35 18334285474728599442
12555020 224 18337660993476075279
13533116 47 18271240646723804761
14178342 30 17845388660472602145
1420 369 18411698802795399355
14251710 61 18411135823114635118
14251731 5 18409167731264931162
14251764 30 17774169998729564662
15342168 16 11023829496034084129
15352361 1 18410572894367317278
1798214 55 9655576318423506266
18915474 69 18261118448363278750
193927 3 18411707581903724726
19784866 240 18409731763951018293
20281475 54 18409735062249057436
20291156 8 18408038494516691666
20388580 30 18260548935420449180
20403669 9 18413108346600741422
20621476 21 17629492891619435502
20621476 51 17771898596200304999
20645477 70 18115020934805420837
22620623 9 17024298635573213988
22646028 28 18409729573116790050
23503958 8 18273215278853769395
235170 7 14490479642793285978
23559900 14 18338790225549590969
23598291 2 18187939364738433308
351380 3 18259990340321201514
556388 4 18050001400744478167
559249 180 18337951186935274229
58143232 49 18409450246140861020
88748 71 18261396710388493051

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
10.89
2.75
0.99
1.85
0.33
-0.04
9.08
0.63
-0.38
0
0.36
-0.13
-0.53

>  <PUBCHEM_SHAPE_SELFOVERLAP>
547.239

>  <PUBCHEM_SHAPE_VOLUME>
188.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
