17345
  -OEChem-04192400273D

 26 25  0     0  0  0  0  0  0999 V2000
   -0.9269    1.1277    0.6692 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085    0.6232    0.7125 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6503    0.0314    0.0733 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5933   -0.0943   -1.5562 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3643   -1.5384    0.4310 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    1.8835    1.0594 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8104   -1.8020   -1.0723 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626    0.1068    0.0288 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4811    0.1551    0.0980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8043    0.8120    0.4510 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2420    0.7257    0.3578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    1.0495   -2.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3118   -1.9680    1.7814 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8813   -1.1123   -0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3932    0.0607   -0.9878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4201   -0.8254    0.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3132    0.8392    1.4439 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    1.7181   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0751    0.1175   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3817    0.8436   -3.3632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2809    1.9212   -1.9535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8595    1.2543   -2.4657 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.2263    2.4120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480   -2.9032    1.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -2.1490    2.1485 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8612   -1.4644   -0.8439 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>
000043C100000001

> <PUBCHEM_MMFF94_ENERGY>
18.1108

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10803635 8 17604995815043101470
11137873 295 18272367555578651383
12186901 62 17313387769118958487
12500047 106 17677311875337076032
12932764 1 17458334269321097673
13533116 47 12678915471670529589
18186145 218 18261108556399390200
20279233 1 18412831308509487082
20645477 56 17822005415335633997
20645477 70 18131635547818111374
22485316 2 17131827668513080616
23557571 272 17967250918687248228

> <PUBCHEM_SHAPE_MULTIPOLES>
271.2
8.44
1.83
1.66
3.3
0.95
0.58
0.23
0.67
-1.27
0.04
-0.22
-0.47
2.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.276

> <PUBCHEM_SHAPE_VOLUME>
182.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$