7458
  -OEChem-05092413063D

 51 51  0     1  0  0  0  0  0999 V2000
   -6.5006    4.1202   -0.1759 I   0  0  0  0  0  0  0  0  0  0  0  0
    7.6536    0.8640    0.3979 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9517   -0.7271   -1.1162 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1118   -1.3370    0.2010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1964   -2.1735   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7513   -1.5428   -0.4714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6257   -1.9832    0.0660 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3765   -0.7147    0.1533 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7683   -0.9053   -0.4585 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8628   -0.0956    0.2398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0718   -0.5290    0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2400   -0.3881   -0.3656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7763   -2.6601    1.4338 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3474    0.4350    0.2930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5762   -0.0010   -1.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9768    0.2755    1.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9854    1.3313   -1.2331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3859    1.6078    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7208    0.1060   -0.2504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8901    2.1359   -0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0107    0.6365    0.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164    1.5453    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0393   -1.6108    1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3575   -0.2711    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9258   -3.2359   -0.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.9143   -1.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277   -1.2865   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4812   -2.6049   -0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3004   -2.5406   -0.6005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1090    0.3478    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4307   -0.9550    1.2229 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7324   -0.6306   -1.5198 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0262   -1.9709   -0.4171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8750   -0.3382    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6386    0.9741    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648   -1.4569   -0.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2224   -0.1778   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7953   -2.5416    1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5784   -3.7347    1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848   -2.2617    2.1823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604    1.5017    0.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3561    0.2395    1.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6538   -0.6171   -2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5775   -0.0980    2.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3751    1.7227   -2.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3006    2.2183    1.9865 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1222    0.8535   -1.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2754   -0.4100    0.1922 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6524    2.5953    0.6431 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8031    1.3528    1.8790 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9641    1.3972    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 21  1  0  0  0  0
  3 19  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 19  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 17  1  0  0  0  0
 15 43  1  0  0  0  0
 16 18  2  0  0  0  0
 16 44  1  0  0  0  0
 17 20  2  0  0  0  0
 17 45  1  0  0  0  0
 18 20  1  0  0  0  0
 18 46  1  0  0  0  0
 21 22  1  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7458

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.08
11 -0.14
14 0.06
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.66
2 -0.43
20 0.08
21 0.28
3 -0.57
43 0.15
44 0.15
45 0.15
46 0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 hydrophobe
1 13 hydrophobe
1 3 acceptor
6 11 15 16 17 18 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00001D2200000001

> <PUBCHEM_MMFF94_ENERGY>
29.0123

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
100830 39 18411982472658562897
10666366 153 18060430093436670686
11315181 36 17846780707087088593
11607047 191 12325062918312860607
12091667 2 18341895237759812855
12664476 115 18272370906112007011
13885169 127 18410293631736581458
14598715 104 18201427095709693008
14671636 106 9294994779056524748
14729087 3 18413669119538071078
14919807 6 18269006289041185406
15152005 1 9005611011019148689
15183329 4 18130786737489071058
15461852 350 17561077046788615815
155225 5 18196655094992140697
15716309 27 11025517220238688191
17093844 174 18335139816970254907
1754908 1 12685088220770872804
17780758 139 12757150161231067799
1818759 1 13406786706940380328
195137 175 18335424595356922060
20982279 24 13768757969218733688
21054139 6 11743836954157124973
22288116 15 13398629467557270373
23522609 53 17241631518576433838
23523788 1 12469216584563202729
270888 7 18193275184064445101
4169191 19 17418102026822933546
437795 83 17275390880256228456
444735 82 18266740372045465864
44555599 121 18113624529780447876
44802255 64 17632292380871419191
54039377 194 11815605420536219117
59567204 34 18413670197285361817
6327066 14 18265893563334086261
636775 72 18411698772947464717
9980921 7 18113893816215239093

> <PUBCHEM_SHAPE_MULTIPOLES>
452.95
30.79
3.39
1.09
82.49
2.44
0.07
22.83
1.82
-9.99
0.36
-1.11
-0.09
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
865.654

> <PUBCHEM_SHAPE_VOLUME>
280.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$