67678
  -OEChem-06282409283D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.4126   -0.2308    0.9457 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.4167   -0.2255   -0.9335 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2409   -1.5942   -1.0036 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2471   -1.5935    1.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0463   -0.8876    0.9959 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.8862   -1.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7666    1.6853   -0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7656    1.6866    0.4017 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7275    0.6575   -0.3169 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7276    0.6574    0.3168 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7150    1.0301    0.7677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095    1.0285   -0.7631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4158   -0.6642   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4162   -0.6634    0.0279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2525    0.6060   -1.3016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636    0.6043    1.3063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2455    1.9981    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2087    1.1165    1.7427 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2428    1.9974   -0.5517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1990    1.1168   -1.7401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3813    1.4827   -1.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3379    2.5884   -0.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3357    2.5849    0.6209 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2079    1.8067   -0.5093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6831   -2.4417   -0.7833 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6893   -2.4404    0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  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 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67678

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
98
63
36
21
16
100
88
62
73
133
35
119
106
87
15
116
107
26
38
82
6
122
20
34
127
47
3
129
76
79
83
105
125
57
117
74
32
72
11
31
42
110
58
114
78
121
56
12
44
39
23
102
84
96
30
43
69
59
95
67
28
80
99
94
53
68
48
101
103
49
123
111
27
5
112
109
113
50
17
104
64
118
71
132
46
19
126
120
77
41
52
13
134
4
65
29
85
51
18
108
8
55
131
24
91
60
90
66
89
22
7
124
2
40
25
130
10
37
45
81
128
9
54
75
14
61
33
115
93
97
70
92
86

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.23
10 0.33
11 0.23
12 0.23
13 0.66
14 0.66
2 -0.23
21 0.36
22 0.36
23 0.36
24 0.36
25 0.5
26 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>
7

> <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 13 anion
3 4 6 14 anion
4 1 2 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0001085E00000001

> <PUBCHEM_MMFF94_ENERGY>
7.9801

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18335133155539061595
12932764 1 18410582785539577056
13167823 11 18410856559639997442
13296908 3 18411416215358803476
14144814 61 18040151816383558784
14289901 80 18339356469584478001
14325111 11 18410573993757450344
177051 138 18342740723504045294
17834072 33 18341900714491383812
18186145 218 18333448720588673032
19026448 4 18410855464423408421
20281475 54 17095523972201876874
20645477 56 18264776463440875013
20645477 70 18271804601330321334
22485316 2 18410570686616814660
23402655 69 18336266756274883916
23559900 14 17988360365309262646
57812782 119 18410854360616709408
58051976 100 18335702711262752463
581208 293 17967531294357695224
633830 44 16153713067925178113

> <PUBCHEM_SHAPE_MULTIPOLES>
262.37
8.78
1.61
1.11
0.01
0.12
0
-0.96
0.01
0
0
0
-0.19
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.476

> <PUBCHEM_SHAPE_VOLUME>
168.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
