61431
 OpenBabel05082101303D

 34 33  0  0  0  0  0  0  0  0999 V2000
    1.0904   -1.1155    0.0832 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3372   -0.5815   -0.3920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524    0.7500    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4070    1.7467    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    1.3015    0.6298 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6819    1.1519   -0.4829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2394    0.3211    0.6708 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1236   -0.1349    0.2270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5996   -0.2560   -0.6983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7762   -1.2153   -0.6033 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4177   -2.3565    0.6939 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    0.3887   -0.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8908    0.4028   -0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5750   -0.1005    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    2.0386    1.1643 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1399    2.6576   -0.4248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8857    1.6647    1.6501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    2.1782    0.0398 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4464    1.9331   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5145    0.9450   -1.5479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9955   -0.4984    1.3582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1111    0.8371    1.0916 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2965    0.0490    1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8464    0.5558   -1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7500   -0.8022   -1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656   -0.7079   -0.2161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5446   -2.0565    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0183   -1.6172   -1.5921 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5530   -3.0197    0.6048 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -2.2155    1.7557 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2659   -2.8265    0.1879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3942    0.8878    0.6623 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2913    1.1132   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3255   -0.1335   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  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
  9 10  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
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61431

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
11 0.28
12 0.28
2 -0.56
8 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 10 hydrophobe
1 2 acceptor
3 3 4 6 hydrophobe
3 5 7 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
12

>  <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>
0000EFF70000004A

>  <PUBCHEM_MMFF94_ENERGY>
24.185

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.423

>  <PUBCHEM_SHAPE_FINGERPRINT>
11806522 49 18341612641738212836
14251717 144 18408040731846460749
14252887 29 17775294862646799100
14576447 43 18411975888537138127
15375462 189 18341900662545542529
15757776 16 18335135379989105883
177051 138 18060700611018209885
18342897 14 10735880573072970844
19433438 38 17894622648212821919
200 152 18412823599407174397
20201158 50 18186243913613174931
20645477 70 18270958046629017669
21256008 61 18412261761449453505
22485316 2 18340205198224886081
23402539 116 18412262801211308476
23402655 69 18335701590255565941
2871803 45 18408881837062324103
449060 23 18129955485096808148
58051976 100 18411416199033710725
581208 293 18408323272339168160
8199 65 18408602565293430259

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
8.34
1.92
0.84
3.81
0.71
0.02
2.13
-1.9
-0.36
0.34
0.33
0.05
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
422.032

>  <PUBCHEM_SHAPE_VOLUME>
151.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
