12293
 OpenBabel05082101303D

 29 28  0  0  0  0  0  0  0  0999 V2000
    0.5080   -0.1937    0.8444 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8208   -2.0801    0.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821   -0.5282   -1.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9274   -0.2900   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0295   -1.6404   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9474    0.8033   -0.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9172    1.0138    0.8011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9120   -1.3599    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5033    0.8314    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9643    1.1842   -0.4784 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0359    2.2595   -0.4683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5779   -0.8271   -2.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.4023   -1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4961   -0.0211    0.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4731   -1.2255    0.1535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4968   -2.5828   -0.7512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6770   -1.7620   -1.8120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4277    1.7460   -0.5585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5125    0.5370   -1.2515 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4706    0.0954    1.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3896    1.3239    1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6417    1.7941    0.5478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3316    0.4857    1.5562 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0469    1.6986    1.4155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3511    0.3088   -1.0105 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1222    1.5631   -1.0631 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9244    1.9214    0.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3369    2.5068   -1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6698    3.1747    0.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  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  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  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
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12293

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
5 0.06
8 0.66
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 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>
0000300500000090

>  <PUBCHEM_MMFF94_ENERGY>
22.1444

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 15647057040905425991
10922049 32 18264785409240047820
14123255 52 18338796826840777133
15775835 57 18342459282929641229
170605 34 18410299124688256861
19837323 101 17903638828075386510
201361 129 18409733958347153049
20379382 53 18261384499374126542
20653085 51 18196382630734633700
20671657 1 18342171163485107610
21501502 16 18412821400352601615
21524375 3 18339075020393278348
23419403 2 17332026767242215766
305870 269 18335414716399183260
430814 3 18336823211979128516
528862 383 18408880711496010319

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.15
2.21
1.1
3.54
0.29
-0.06
-4.11
0.46
-1.65
-0.08
0.01
0.09
-0.84

>  <PUBCHEM_SHAPE_SELFOVERLAP>
392.569

>  <PUBCHEM_SHAPE_VOLUME>
136.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
