162053
 OpenBabel05082101313D

 37 36  0  0  1  0  0  0  0  0999 V2000
    3.7443    0.2432    0.1887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4235   -0.7057    0.2349 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5446    0.7955    0.4395 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0860    0.9589    0.9246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0557    0.3436   -0.0322 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3756    0.5931    0.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4755   -0.0604   -0.3951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0128   -0.6790    0.4589 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7587    1.4199   -0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503    0.5411   -1.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3297   -1.5818   -0.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3389   -1.5849   -0.5660 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8449   -0.2835    1.5016 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804    1.3547    1.1398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    0.5098    1.9200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8729    2.0293    1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1658    0.7638   -1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1662   -0.7311   -0.0865 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    1.6726    0.5435 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4058    0.2149    1.4934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8532   -1.1025    1.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4735    2.4782   -0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8166    1.3823   -1.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1900    0.9527   -1.7482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5495    0.2742   -2.3646 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3169    0.1951   -2.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5282    1.6337   -1.7643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0230   -2.0282    0.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5643   -1.8700   -1.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2699   -2.0566   -0.7775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0482   -2.3516   -0.9034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5096   -2.1403   -0.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971   -1.0845   -1.4724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -0.1845    0.9399 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2847    0.3107    2.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959   -0.1780    1.7945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -1.3471    1.5931 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 34  1  0  0  0  0
  3  4  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 14  1  1  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  1  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162053

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.56
13 0.28
2 -0.68
34 0.4
7 0.28
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 2 donor
1 9 hydrophobe
3 7 10 11 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00027905000000A8

>  <PUBCHEM_MMFF94_ENERGY>
43.4053

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.454

>  <PUBCHEM_SHAPE_FINGERPRINT>
107287 299 16200436883794399804
10922523 26 18188492354556745351
12162725 195 17312828173065711261
12916754 54 12757449244919687473
12932764 1 18334585641355359929
13296908 3 17846505798456068452
14144814 61 18059580148165294283
14252887 29 16988574518964836494
14350558 41 18411143519516688046
14445660 50 13830130602744523737
15309172 13 15195567896405645701
15375358 24 17704347749767893185
18186145 218 17916596344711839304
19107657 162 17203619193695731439
200 152 16950560004273026899
20201158 50 18131071545360247355
20279233 1 18131910442598722213
20281407 28 18272941548114536651
20645477 56 18335981952846614597
20645477 70 15791726387205253106
21069387 34 17168141213548011930
22169311 21 18270956847763500902
22485316 2 17989487420477671435
23402539 116 17458335313319741308
23557571 272 18410577253827766068
23559900 14 18201720592426166254
3248919 1 17895206492770759424
3286 77 16370443371195938742
58051976 100 17822572711864238223
5902787 121 18199746010759623977
81228 2 17344363154419705592
9882013 296 16630519669765503850

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.69
1.43
1.3
0.36
0.38
-0.22
1.15
0.92
0.8
-0.24
-1
-0.21
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.863

>  <PUBCHEM_SHAPE_VOLUME>
162.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
