2266
  -OEChem-06042102303D

 29 28  0     0  0  0  0  0  0999 V2000
    6.1587   -0.5503    0.0634 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1728   -0.5526    0.0948 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0195    1.4228    0.0409 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0304    1.4103   -0.0033 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0161    0.1683   -0.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2833   -0.6889   -0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2757   -0.6533   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    0.1822   -0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5415    0.2044   -0.0512 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8021   -0.6682    0.0399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7923   -0.6622    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0300    0.2003    0.0407 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0370    0.1872    0.0478 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0199    0.8519    0.7407 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0255    0.7931   -1.0193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3118   -1.3403   -0.9617 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2576   -1.3392    0.8028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3049   -1.3081   -0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2599   -1.3076    0.7918 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4934    0.8531    0.8308 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5723    0.8210   -0.9281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4954    0.8896    0.8045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5855    0.8275   -0.9531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7992   -1.2656    0.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -1.3377   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7744   -1.2442    0.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8436   -1.3467   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9675    0.0046    0.0741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9766    0.0097    0.0866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 28  1  0  0  0  0
  2 13  1  0  0  0  0
  2 29  1  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2266

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.65
10 0.06
11 0.06
12 0.66
13 0.66
2 -0.65
28 0.5
29 0.5
3 -0.57
4 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 1 3 12 anion
3 2 4 13 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
000008DA00000001

> <PUBCHEM_MMFF94_ENERGY>
4.2511

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.562

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18410294735078693122
117890 112 18412545396673420816
12091667 2 18343019995605716159
13533116 47 17240473664381986114
14123238 8 17894348878038246359
1420 363 18187369830594573387
14251718 22 18272088314248769403
14251732 16 18335140959447081035
14251764 46 18411134736102878307
17834072 33 18131067168619527398
17834076 25 18060700593411033727
187816 3 15123511415086143479
20281389 69 18408602560819101857
20621476 66 18058458612810998761
20645477 70 17774729645542002822
20767249 213 18342176682607753743
220451 1 16877943832490125378
23402539 116 18272645757837722839
23536379 177 18410855443017001058
42788 4 18410856559639828559
8209 1 18410573985151568142

> <PUBCHEM_SHAPE_MULTIPOLES>
244.06
16.28
1.03
0.59
0.18
0.24
0
1.66
-0.72
-0.02
0
0
-0.01
0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
455.489

> <PUBCHEM_SHAPE_VOLUME>
151.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
