68134
  -OEChem-05092421473D

 29 28  0     1  0  0  0  0  0999 V2000
    1.4554    0.4613   -0.2938 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.4519    0.2950 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8775    1.8014    0.0945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8763    1.8018   -0.0932 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6231    0.0959    1.5685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6224    0.0973   -1.5684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0392   -1.4112   -0.9257 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0378   -1.4114    0.9250 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0885   -0.3108   -0.7549 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0871   -0.3109    0.7546 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6784   -0.8651   -0.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772   -0.8653    0.5419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -0.5814   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    0.5229    0.4214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5600    0.5236   -0.4211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1101    0.3062   -1.6615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1091    0.3054    1.6618 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3724   -1.4581   -1.4122 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6544   -1.5155    0.3393 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3736   -1.4604    1.4104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559   -1.5170   -0.3395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1742   -1.2096   -0.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.2105    0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9554   -1.0362   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7522   -1.9917   -1.7129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9539   -1.0366    1.1692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7507   -1.9923    1.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1636    2.3192    0.8772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1626    2.3201   -0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3 14  1  0  0  0  0
  3 28  1  0  0  0  0
  4 15  1  0  0  0  0
  4 29  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 22  1  0  0  0  0
 13 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68134

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.46
10 0.33
11 0.23
12 0.23
13 0.46
14 0.66
15 0.66
2 -0.46
24 0.36
25 0.36
26 0.36
27 0.36
28 0.5
29 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.99
8 -0.99
9 0.33

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
1 8 cation
1 8 donor
3 3 5 14 anion
3 4 6 15 anion
5 1 2 11 12 13 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
00010A2600000001

> <PUBCHEM_MMFF94_ENERGY>
18.69

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18410295838853548834
14123238 8 16128657452770097740
14251718 22 13110958751714730938
14528608 73 16271923848303431376
15375358 24 18410858758679207182
17834072 14 18410858758668748617
17834072 33 16343698846035208534
17844677 252 18411709780705492593
19489759 90 17748826328306598091
20281389 69 17095238095311274557
20621476 66 18200037227566966897
20645477 70 18060148613437446814
220451 1 17095529469559588507
23402539 116 17846498106449242213
23559900 14 18409455778259230822

> <PUBCHEM_SHAPE_MULTIPOLES>
282.95
14.95
1.37
1.11
0.03
0.25
0
1.02
0
0
0
0
-0.11
1.33

> <PUBCHEM_SHAPE_SELFOVERLAP>
512.512

> <PUBCHEM_SHAPE_VOLUME>
181.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$