8148
  -OEChem-10091909503D

 28 27  0     0  0  0  0  0  0999 V2000
   -0.0008   -0.3329   -0.0114 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002    0.4938   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1999    0.4930   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4497   -0.3853   -0.0015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496   -0.3856   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.4627   -0.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7216    0.4626    0.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9703   -0.4045    0.0228 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9703   -0.4039   -0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2101    1.1339    0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2161    1.1450   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2166    1.1469   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099    1.1308    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -1.0462   -0.8776 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -1.0285    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -1.0523    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4561   -1.0229   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0006   -0.9357   -0.8338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7291    1.1389    0.8469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7440    1.0862   -0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7351    1.1440   -0.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7364    1.0808    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8676    0.2222    0.0107 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9954   -1.0161    0.9304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0107   -1.0726   -0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8673    0.2228    0.0148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0026   -1.0099   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0042   -1.0774    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 18  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  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  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 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8148

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.9
18 0.36
2 0.27
3 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 8 hydrophobe
1 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00001FD400000001

> <PUBCHEM_MMFF94_ENERGY>
-8.9

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 18410575088958059200
14123238 8 18409730668338712349
17834072 33 18340769346289333013
17834076 25 18410293609686368262
20645477 70 18270401581781509198
20719005 15 18410855464438966338
20767249 13 18410572885639849347
22485316 2 18410571786128429451
23402539 116 18131345307076757149
366044 4 18409166618911106306
42788 4 18410573985151529093

> <PUBCHEM_SHAPE_MULTIPOLES>
180.23
11.11
0.79
0.61
0
0.02
0
-1.28
0.05
0
0
0
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.322

> <PUBCHEM_SHAPE_VOLUME>
120.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$