8176
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    3.1803   -0.9873    0.6828 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8622    0.0638   -1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9851    1.4794   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8759    0.2409   -0.0532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2857    1.4094    0.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1815    0.3418   -0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1594    0.2241    0.2549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0624   -0.8877   -0.6179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.1207    1.1214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3962   -1.0700    0.8540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6069   -0.9351   -0.6100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7151    1.6224   -1.2400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5549    2.3668    0.1152 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3461   -0.6518   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0800    0.1042    1.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    1.3284    1.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487    2.3426    0.5433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9607    0.4373   -1.9142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270    1.2454   -0.5466 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4051    0.3204   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6175   -0.7226    0.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9915   -0.7642   -1.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5679   -1.7883   -0.9991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0108    1.0345    1.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1348   -0.0542    2.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7555   -0.1390    1.3039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5388   -1.4340    1.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1878   -1.8195    0.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8166   -1.9615   -0.9484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8176

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
29 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 3 5 7 hydrophobe
3 4 6 8 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>
1

>  <PUBCHEM_CONFORMER_ID>
00001FF000000058

>  <PUBCHEM_MMFF94_ENERGY>
9.9399

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.397

>  <PUBCHEM_SHAPE_FINGERPRINT>
10751810 167 18041274396634226301
114248 4 16153712050339643339
11543360 7 16515684450778496127
12032990 46 18343580741876852753
13296908 3 18271793623378263617
14123255 352 8646480808775339990
14251710 61 18341895203541972995
14252887 29 17847053394249488514
14366163 111 15791724200987881869
14897335 6 7853575703597157729
15501527 24 18041009461792714388
177051 138 17989199369663392013
18342897 55 12757143580808290177
18915474 69 18113057133934234518
19766037 51 18335140916560594745
19782 4 9151178632062344939
20281407 28 18341325630685645369
20281475 54 18334292024722121649
20432913 95 17632854239602322895
20645477 70 18198041746762959613
20671657 53 18334010588184241312
20724930 31 18059853961421463146
20767249 442 7925912577793382436
20871999 31 17385438826390702637
21293036 1 17022623082667823537
21499 59 11530477831379429817
22096605 113 15502378924198127884
22485316 2 18342449340069450677
23382010 3 15502376755065830041
23402655 69 15357971227100291103
23500284 214 8286197292582590677
23590187 173 12107777519159393343
328317 168 13406799951358822534
42 15 15698004037106476047
53428517 29 14476963389391956803
548570 60 7925913673073638815
59345606 45 16298394582210141723
94968 8 18413387648640101954

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
9.06
1.36
1.12
1.73
0.26
-0.01
-4.76
0.85
0.2
-0.07
-0.27
-0.09
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
387.015

>  <PUBCHEM_SHAPE_VOLUME>
137.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
