17345
 OpenBabel05082101303D

 26 25  0  0  0  0  0  0  0  0999 V2000
   -0.7407    1.3936   -1.1962 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1036   -1.1830   -1.5894 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1363    0.0148   -0.3729 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3562   -0.8015    0.8100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1520    0.8743    0.5775 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838   -1.5749   -0.4456 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3917   -0.0924    1.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3478    0.1957   -0.0607 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6145    0.3843   -1.8284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2682   -0.4382   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2817    1.6506    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0743   -1.6546    1.6860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6386    1.7651    1.5541 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4141   -0.5338    0.4892 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3413    0.9924   -2.3720 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2053   -0.3175   -2.5636 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3606    1.9549    0.5234 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3670    2.1120   -0.9634 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1174    2.0210    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -1.7757    2.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1998   -2.6349    1.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0517   -1.2395    1.9431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7037    1.3991    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3777    1.8662    2.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4762    2.7460    1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2928   -1.6168    0.3211 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 10  2  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
17345

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.48
10 0.57
11 0.3
12 0.28
13 0.28
14 0.57
2 -0.68
26 0.06
3 1.47
4 -0.55
5 -0.55
6 -0.57
7 -0.57
8 -0.42
9 0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 6 acceptor
1 7 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000043C100000038

>  <PUBCHEM_MMFF94_ENERGY>
26.4953

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
12162725 195 18272087227189481364
12251169 10 18260270733018796880
12382932 28 18187379717709392049
124424 183 16153697713485757911
12633257 1 18259982643966602168
13296908 3 15864070987758096836
13296909 8 17846493742630613749
15775835 57 16558744585944515768
16945 1 17894633617269236526
17834072 14 17751063915894204943
23402539 116 18041262314864862311
23557571 272 16988847181037817033
305870 269 16630526198564083318
3286 77 17987218088364968740
75552 356 17530960272157558886

>  <PUBCHEM_SHAPE_MULTIPOLES>
271.2
6.24
1.82
1.8
4.26
0.25
-0.14
1.23
-1.56
-0.48
-0.3
-1.67
-0.26
-0.29

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.109

>  <PUBCHEM_SHAPE_VOLUME>
181

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
