3117
 OpenBabel05082101303D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -0.7148    2.0157    0.7281 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7077    2.0106   -0.7654 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6891    1.7725   -1.4863 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.6815    1.7847    1.4509 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4743   -0.0470    0.5767 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4682   -0.0504   -0.5986 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5408   -0.9145    0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8867   -0.5201    1.8326 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400   -0.8819   -0.0452 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8831   -0.5939   -1.8283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0009   -1.9486   -0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7233   -1.4572    1.5825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -1.8965    0.9423 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7546   -1.5582   -1.5267 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0514    1.1418   -0.0518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0447    1.1430    0.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0686   -1.3993    0.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2884   -0.3026   -0.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5725    0.3109    2.4693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6558   -1.0412    2.4150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0832   -1.3855   -0.8527 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2787   -0.2488    0.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5235    0.2065   -2.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -1.1042   -2.4039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3751   -1.5005   -1.6756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4232   -2.7258   -0.3973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8351   -2.4545   -1.3974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9857   -2.3342    0.9937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0994   -0.9362    1.0955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3405   -1.8225    2.5419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3281   -1.4477    1.6768 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4840   -2.7226    0.4539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8362   -2.3445    1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0434   -2.4033   -0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809   -1.0407   -1.0570 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3752   -1.9731   -2.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  3 15  2  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3117

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
182
46
170
164
38
95
112
56
33
127
18
16
35
61
40
19
185
6
138
51
47
34
125
111
159
2
171
80
99
142
167
67
135
173
162
116
63
82
49
55
86
42
69
77
75
37
50
48
140
28
22
4
78
45
100
53
70
9
184
87
186
169
166
120
165
152
73
172
133
131
90
41
11
62
59
168
108
52
3
181
122
106
60
145
36
141
134
76
115
17
143
44
84
119
81
158
160
117
183
149
23
161
155
118
130
27
7
10
146
97
79
150
129
64
92
126
180
156
15
113
30
93
29
20
31
114
39
32
157
54
65
109
68
137
178
21
71
174
148
105
89
96
132
154
74
12
25
128
176
123
144
88
175
153
139
124
58
91
177
72
151
107
94
85
104
66
83
102
110
43
98
103
24
14
8
5
57
13
101
26
121
147
163
179
136

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.14
10 0.3
15 0.58
16 0.58
2 -0.14
3 -0.38
4 -0.38
5 -0.66
6 -0.66
7 0.3
8 0.3
9 0.3

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
00000C2D0000002E

>  <PUBCHEM_MMFF94_ENERGY>
36.2073

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
128993 33 9223231849127710519
14251745 187 18115020784618631344
15207287 21 18122895435294007812
15775835 57 17844817073160418536
15881359 60 18196914772592228797
16945 1 18058173816916907628
17834072 14 18339345422886335957
18522851 268 18271806847698326869
23557571 272 18201717310675883851
23559900 14 18262508218081375240
3797600 57 16127250198277497600
568465 68 17559664058683447544

>  <PUBCHEM_SHAPE_MULTIPOLES>
334.71
6
2.71
1.87
0.02
0.36
-0.01
-1.67
0
0.02
0.04
0.01
-0.27
0.73

>  <PUBCHEM_SHAPE_SELFOVERLAP>
579.593

>  <PUBCHEM_SHAPE_VOLUME>
224.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
