6427080
  -OEChem-09042103193D

 23 22  0     0  0  0  0  0  0999 V2000
   -3.2743    1.7223   -0.0348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0298   -0.1471   -0.4091 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7499   -0.5345    0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0932    0.3821    0.5542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3422   -1.1002   -0.5759 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3777    0.7405   -0.1761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6222   -1.4109    0.1468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5944   -0.5109    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4175    0.8588   -0.1806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7985    0.6166   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -1.0221   -0.9438 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9912   -1.2771    1.1096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3700    0.3495    0.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7150    1.2693    1.0754 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3141   -0.3733    1.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0235   -2.0466   -0.9979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4975   -0.4669   -1.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7996   -0.1347   -0.6803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1232    1.1175    0.5311 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1984    1.5167   -0.9269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7474   -2.4145    0.5436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5074   -0.7555    0.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4790    1.1123   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  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  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6427080

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
69
56
85
55
95
16
94
42
1
83
8
72
96
43
38
84
88
40
23
91
86
37
27
15
92
24
90
21
29
81
54
3
25
46
77
19
47
52
60
87
50
66
5
89
74
62
44
32
2
93
59
48
6
39
76
65
33
7
63
31
70
41
71
75
13
49
73
12
61
9
18
67
17
64
35
58
30
34
68
36
45
78
14
57
80
22
11
79
26
82
28
10
20
51
53

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
21 0.15
22 0.15
23 0.06
5 0.14
7 -0.29
8 -0.14
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
006211C800000004

> <PUBCHEM_MMFF94_ENERGY>
4.4689

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17845930840069791922
14251710 61 9295281768217569932
14325111 11 18410855460418513530
14390081 3 18413388717949815027
15775835 57 18334012761437439937
177051 138 8862940580767061016
17834072 32 18409167692658490901
18342897 55 15554447427034323350
20211469 26 11818994101823230883
20645477 70 16845028861597437558
20711983 171 18410290315778761750
20765181 27 17774999120231842778
20828058 44 8502385416620138524
21119208 17 13183027306319242291
21293036 1 17060616715639979831
22485316 2 10519716570394521028
23402539 116 18337946909143164135
23500284 214 18340495473805766969
305870 269 18260827055743040394
3248919 1 17603588564354702190
528716 315 11095887089708053748

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
7.07
1.44
0.73
5.4
0.25
0
3.24
0.19
-1.4
-0.06
0.13
-0.06
0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
323.24

> <PUBCHEM_SHAPE_VOLUME>
115.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$