5282109
 OpenBabel05082101313D

 31 30  0  0  0  0  0  0  0  0999 V2000
    2.2271   -0.0180   -0.8184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9560    1.2982    0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6589   -1.8244    0.8042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5542   -0.6550    0.3738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -1.8266    0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9554    0.6839    0.7053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5353    1.6400   -0.1445 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8018   -1.2260    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2320   -2.5395   -1.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.1565    0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9505    2.9229    0.3836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6057    1.5630   -1.6431 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    1.1381   -0.2266 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5261   -1.7917    1.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1697   -2.7736    0.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5108   -0.7348    0.9051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7980   -0.7511   -0.6876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8556    0.8719    1.7740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7024   -0.7060    1.5900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0787   -2.2396   -1.8128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2917   -3.6217   -1.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6666   -2.3275   -1.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4005   -2.0426   -0.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9314   -1.1270    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5519    3.7768    0.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113    2.9455    1.4778 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0714    3.0546    0.0134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6079    1.7077   -2.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9772    0.6082   -2.0190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2626    2.3494   -2.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6393    1.9367   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5282109

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.42
11 0.14
12 0.14
13 0.66
18 0.15
19 0.15
2 -0.57
3 0.14
31 0.06
4 0.14
5 -0.28
6 -0.29
7 -0.28
8 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
3 7 11 12 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0050993D0000000A

>  <PUBCHEM_MMFF94_ENERGY>
14.2062

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.304

>  <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17977387453775007171
10989021 7 17332523982541778155
14251711 518 18265050408806834386
14614273 12 18334286604257057555
14817 1 14289972951148473311
15775835 57 18335434425840561288
16945 1 17967821586533096903
18219364 16 17322686166956388665
19973954 147 18121225277036574331
21524375 3 18264770960928249315
220403 375 18116698639130645055
22802520 49 18198927888394231566
23419403 2 16263442404368888091
23590187 152 18196073655056200080
2748010 2 18410862040023334021
44154327 71 18189641408922710125
66348 1 18264773155656414072

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
3.91
3.25
1.18
1.93
0.23
-0.38
1.65
0.3
-0.62
-0.12
-0.26
0.02
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
480.447

>  <PUBCHEM_SHAPE_VOLUME>
158.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
