78160
 OpenBabel05082101303D

 20 19  0  0  0  0  0  0  0  0999 V2000
    2.6172    0.3575   -0.1152 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9700   -2.1925    0.2702 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1875    0.4751   -0.4343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2540    0.7243    1.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1861    1.7390    0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1262   -0.3652    0.6269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9662    1.0910   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3959   -1.1720   -0.6821 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0835   -0.6573   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8241    1.2575    2.0177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    0.2924    1.7750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.3081   -0.2197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8289    2.4793    0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6271   -0.9478   -0.1436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4369   -1.0561    1.4180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3562    0.4019   -1.5527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    1.8833   -1.6508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445   -0.9334   -1.1704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7530   -1.6825   -1.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.8336    0.1642 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  9  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
78160

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
162
117
66
103
119
22
2
127
147
151
71
47
150
163
65
5
154
25
140
16
135
9
152
144
49
29
43
142
68
123
82
146
10
122
40
132
107
116
128
104
160
141
32
46
89
113
149
53
17
90
139
96
50
98
118
20
120
23
67
133
6
126
75
145
7
59
63
44
24
159
83
42
130
101
11
157
34
86
106
143
148
77
48
74
108
69
37
4
27
31
136
54
153
12
124
62
70
14
45
155
87
72
33
112
55
79
13
110
99
18
115
21
88
91
105
156
137
161
26
76
95
3
158
19
111
15
109
121
78
60
58
36
61
131
8
92
129
138
51
80
93
102
134
38
125
114
56
100
84
41
97
28
73
52
81
30
85
57
35
94
39
64

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
2 -0.27
3 -0.55
6 0.23
7 0.25
8 0.23
9 0.57

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 8 hydrophobe
4 1 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>
0001315000000075

>  <PUBCHEM_MMFF94_ENERGY>
15.5463

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18337382738922703616
12897270 3 18259981557181399340
12932764 1 17822289046559883544
14128692 85 18189903186899579732
14390081 3 8574448524963590219
18342897 96 15647890397277620772
19766037 51 17415594002076660830
20201158 50 18201719505472776350
20711978 78 17767672124967965429
20711983 138 18060701675758629859
21028194 46 8286209361292888706
21061003 4 16988843865454965962
23211744 25 17385997420630458281
29004967 10 17774714359357412752
528716 315 18260556649002156782

>  <PUBCHEM_SHAPE_MULTIPOLES>
187.93
4.41
2.01
1.02
2.73
0.5
-0.11
2.46
1.02
-0.8
0.03
0.1
-0.16
0.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.492

>  <PUBCHEM_SHAPE_VOLUME>
126.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
