78120
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
   -2.7643    1.6058    0.3851 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3112   -0.5024   -0.6654 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5179   -1.2499   -0.0711 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3995   -0.0524   -1.0160 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3486   -1.3691    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2658    1.2563   -0.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0153   -1.5907    0.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4872    1.5154    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9284    0.3870   -0.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5715   -2.1640   -0.6758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4592   -1.2089    0.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3259   -0.0089   -1.6056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6194   -0.1685   -1.7698 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3146   -0.5052    1.5852 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -2.2307    1.5628 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1766    2.0752   -0.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3840    1.3090    0.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -1.7074    1.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0000   -2.5303   -0.2981 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4131    1.4365    0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4392    2.5286    1.0451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    0.8254    1.4783 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  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 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78120

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
126
120
67
26
91
112
3
122
114
14
128
77
135
31
2
57
104
38
116
131
10
107
8
111
24
102
119
130
62
86
47
137
50
29
113
35
17
118
99
13
97
65
58
4
15
94
73
115
5
82
39
138
85
43
123
109
136
72
98
125
106
75
88
101
70
21
132
110
12
59
44
127
9
80
71
105
45
84
23
11
129
46
134
83
49
7
89
30
95
74
133
6
79
61
103
41
16
48
20
42
51
96
78
76
64
18
63
121
69
124
60
92
32
100
93
117
55
56
27
25
90
40
19
53
108
87
33
34
66
68
22
28
81
52
36
37
54

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.27
2 -0.55
7 0.25
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 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>
0001312800000078

>  <PUBCHEM_MMFF94_ENERGY>
10.5511

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16733848414449192097
13839132 238 18339928224452932164
14390081 3 18342738533181656477
15775835 57 18338244751891917533
17834069 17 17973201441235817633
18185500 45 17977100154600908603
18342897 96 18270400610749355749
19973954 147 18266744764788648620
20653085 51 18130520685607681096
21040471 1 18260837024256256014
230 275 18409728456473025713
23211744 41 17914056662083276476
23552449 1 17330272183007401422
305870 269 18334568019225526152
5084963 1 17676491639842382623
66348 1 18121503449157294337

>  <PUBCHEM_SHAPE_MULTIPOLES>
184.08
3.68
2.09
0.95
1.6
0.07
0.01
2.22
-0.3
-0.24
-0.46
-0.2
-0.04
0.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
327.59

>  <PUBCHEM_SHAPE_VOLUME>
119.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
