78499
  -OEChem-10101915423D

 47 46  0     0  0  0  0  0  0999 V2000
    5.0655    0.5623   -0.0184 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7400   -0.7009    0.0564 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4946    0.3768   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1870   -0.4201   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7455   -0.5059   -0.0301 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0631    0.4610   -0.0163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0169    0.3426    0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3390   -0.3838   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3039   -0.4875    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5901    0.4998   -0.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5762    0.3627    0.0767 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8921   -0.3028   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8278   -0.5135    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0951    0.3259   -0.0186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2909   -0.2239    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5106    0.6939    0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7557   -0.0866    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5275    1.0339   -0.9294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4999    1.0282    0.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1598   -1.0382   -0.9752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1757   -1.1094    0.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7741   -1.1235   -0.9355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7016   -1.1882    0.8271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0508    1.1620   -0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0519    1.0591    0.9028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0432    1.0383   -0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9844    0.9542    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3431   -0.9964   -0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3586   -1.0712    0.7857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3119   -1.1302   -0.8274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3008   -1.1537    0.9335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5798    1.1580   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5553    1.1504    0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5635    1.0534   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5999    0.9726    0.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9162   -0.9615   -0.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.9401    0.8689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7955   -1.1379   -0.8950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8583   -1.1891    0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0566    1.1601   -0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1748    0.9416    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1104    0.9885   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9770   -0.3204   -0.0679 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3399   -0.8846   -0.8640 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3076   -0.8618    0.9046 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5047    1.3439   -0.8569 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4788    1.3473    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2 17  3  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 14  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 16  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 17  1  0  0  0  0
 16 46  1  0  0  0  0
 16 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
78499

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.9
12 0.27
15 0.27
16 0.2
17 0.36
2 -0.56
40 0.36

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 cation
1 1 donor
1 14 hydrophobe
1 2 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
000132A300000001

> <PUBCHEM_MMFF94_ENERGY>
-6.4571

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
14123256 10 18410856559645070828
14251764 18 18410855451559365409
14251764 46 17894349982187680835
155225 1 10159689206854009362
22224240 67 17676487263107132475
232437 2 18335138695698804523
23521765 1 18341895194640646149
23581129 1 18409449184756236294
33684 2 18410855460128161794
67123 10 18410856572524691461
8209 1 18410856563934756869

> <PUBCHEM_SHAPE_MULTIPOLES>
339.89
37.58
0.81
0.61
1.05
0
0
-1.25
0.88
0.1
0
-0.07
0
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
611.833

> <PUBCHEM_SHAPE_VOLUME>
215.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$