7334
 OpenBabel05082101303D

 34 34  0  0  1  0  0  0  0  0999 V2000
    1.9552    1.0431    0.2676 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7633   -0.9872    1.0171 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2908   -1.3042   -0.2495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5691    0.1370    0.0093 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4168   -0.5866    0.8624 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3776   -2.2695    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5269   -1.7149   -1.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502    0.5378    0.6215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8422   -0.2323    0.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0183    0.7874   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2424    1.1890    0.7745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2099    0.6922   -1.4878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2941    1.5191    0.0970 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7598    1.1891   -1.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191    0.8413   -0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259   -0.8507    1.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8327   -2.0926    1.0668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1694   -2.2439   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9804   -3.2909    0.1117 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1232   -1.9910   -2.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1847   -0.9174   -1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1482   -2.5833   -1.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8271    0.6529    1.7044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5918    2.1738    0.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0467    0.4635    0.6147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0538    1.2440    1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9831   -0.0472   -1.7214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5240    1.6607   -1.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3003    0.3943   -2.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2710    2.6050    0.2343 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9727    1.1116    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7589    1.5945   -1.4880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7884    0.1064   -1.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0700    1.6018   -2.0488 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  6  0  0  0
  5  9  1  0  0  0  0
  5 16  1  1  0  0  0
  6 17  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 10  2  0  0  0  0
  8 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7334

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.28
15 0.1
16 0.1
2 -0.57
23 0.15
3 -0.19
4 -0.06
5 -0.1
6 0.09
7 0.09
8 -0.19
9 0.72

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 10 11 12 hydrophobe
3 3 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
00001CA600000009

>  <PUBCHEM_MMFF94_ENERGY>
25.0895

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10726558 24 18131080328494326476
10922049 32 18340781398110009699
10980938 120 18040710372780829408
11031198 65 17775569702236673355
11769659 78 10663826273243349456
12138202 97 18341895224879919599
12186901 62 18196107731241999102
12491281 212 18410009965914697099
12507560 40 16950562147282573845
13296909 8 15140674774721520709
13380535 21 18334298699154164010
13705890 14 13758064225377110680
14897335 6 18337099155359650392
15342168 16 18337117787202626109
15490181 8 18200880569399961779
15775835 57 18334577966364852956
16945 1 18264198123917810786
1741750 31 18271240633554137872
18186145 218 17918267662558150041
20281407 28 8646765608114344275
20645476 183 18338517542492098638
20645477 56 18128540564425474032
20671657 1 18342737373603874482
21499 59 18412821378750846349
21501502 16 18410285943212488690
21524375 3 18341602711815827707
22218785 32 18130516283461472836
23402539 116 17561358479079721888
23419403 2 17547629942029384651
23559900 14 18059861714465699672
25 1 18202007594577497865
2748010 2 17842827000063862801
458136 41 18269849639892246027
53812653 217 18056190517200198078
633830 44 18271811168488297581
81228 2 17836630187053232627
81539 233 18338234860618878815
9882013 296 14273743992113934492
9999458 23 17895196532741957418

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.56
1.96
1.28
0.5
0.85
-0.41
-4.67
-0.57
-0.1
-0.25
-0.09
0.04
-0.47

>  <PUBCHEM_SHAPE_SELFOVERLAP>
545.901

>  <PUBCHEM_SHAPE_VOLUME>
168.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
