14297102
 OpenBabel05082101323D

 28 27  0  0  1  0  0  0  0  0999 V2000
   -3.2554    1.3548    0.5580 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9549   -0.0141   -0.2200 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7070   -0.6962    0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147   -0.3760   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2883   -0.4868    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7793   -1.1417    0.3115 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8574    1.5126   -0.1299 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5122    0.1627   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1076   -0.8774   -0.3927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5626    0.5619   -0.3254 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9782   -0.2725   -1.2879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6251   -0.4232    1.4387 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8629   -1.7824    0.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8154    0.6974   -0.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5356   -0.6432   -1.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2952   -0.2971    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3656   -1.5735    0.2607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8608   -0.8650    1.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5717   -2.2179    0.2756 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6744    2.0072   -0.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9385    1.8881   -0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8753    1.8475    0.9127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6081    1.2142    0.0452 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191   -0.3460    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4822    0.0936   -1.3324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0187   -1.1428   -1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9017   -1.4960    0.0382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2859    0.8556   -1.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  2 11  1  6  0  0  0
  3  4  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
14297102

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.45
28 0.06
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 7 hydrophobe
1 8 hydrophobe
3 2 3 5 hydrophobe
3 4 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
00DA280E00000018

>  <PUBCHEM_MMFF94_ENERGY>
6.2274

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.619

>  <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18131068242778219114
12162725 195 18412262869677467141
124424 183 18408038511432810194
12932764 1 16660628696191194714
14144814 61 18333445439201971571
14325111 11 18336826484702016390
14390081 3 18411134766594793883
15775835 57 18187645769595686297
17802600 8 18410285922101460709
18342897 14 18334011696797058396
190213 19 13695584442879816390
1986462 14 18411419531289899031
20645477 70 17917153793271604222
20671657 1 17970918983951062892
23402539 116 18272361002060061503
93112 12 18340484568488189295

>  <PUBCHEM_SHAPE_MULTIPOLES>
199.93
8.06
1.31
0.72
1.71
0.35
0
1.04
-0.35
-0.52
0.1
-0.08
0
-0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
357.754

>  <PUBCHEM_SHAPE_VOLUME>
129.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
