42626417
  -OEChem-05042416573D

 32 31  0     1  0  0  0  0  0999 V2000
   -0.0618    2.3888   -0.1369 P   0  0  1  0  0  0  0  0  0  0  0  0
    1.0890    1.2996    0.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4192    1.5274   -0.2985 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562   -1.2288    0.8889 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8917   -0.6841    0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2479    3.1688    1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2480    3.2874   -1.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2681   -0.7989   -1.7317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1024   -2.3967   -0.3483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2205   -2.9598   -0.4014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7942   -0.5707    1.5296 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5357   -0.5645   -0.2826 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4413    0.3604   -0.8031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1257   -0.0477    0.3392 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8217    0.6378    0.7376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7883    0.2140    0.0979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8524   -1.2225   -0.5804 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4227   -2.4104    0.6701 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8017   -1.2931   -1.0594 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5501   -0.2186   -1.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7801    0.8955   -1.6964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8008    0.6419   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9638    1.2344    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -0.0917    0.9268 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6887    0.6889    1.0794 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0243    0.9742   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6935   -0.9734    1.2675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0041    0.1949    2.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6745   -0.1597    0.3929 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3938    3.8703    1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1022   -2.8189    1.6408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0763   -1.5442   -2.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 13  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 18  1  0  0  0  0
  5 16  1  0  0  0  0
  5 29  1  0  0  0  0
  6 30  1  0  0  0  0
  8 17  1  0  0  0  0
  8 32  1  0  0  0  0
  9 17  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
 18 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
42626417

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 1.51
10 -0.57
11 -0.99
12 0.28
13 0.28
14 0.33
15 0.28
16 0.28
17 0.66
18 0.66
2 -0.55
27 0.36
28 0.36
29 0.4
3 -0.55
30 0.5
31 0.06
32 0.5
4 -0.43
5 -0.68
6 -0.77
7 -0.7
8 -0.65
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 cation
1 11 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 8 9 17 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
028A6D7100000001

> <PUBCHEM_MMFF94_ENERGY>
5.0219

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.818

> <PUBCHEM_SHAPE_FINGERPRINT>
108231 29 18340763853437676456
11321824 6 18127114295843343367
12553582 1 18410007732579351331
12596599 1 17987255467402243855
14081887 123 18199170820466011368
14251751 93 18126849288146129766
14787075 74 18339359794622595896
15375462 189 18409452491912715979
19433438 48 18273215321961924827
20291156 8 18411139138544551067
20645477 70 17972307689012251743
21061003 4 18410289254858724525
2255824 54 18119821449922634133
23388829 49 18408888421184099668
23402539 116 18411416216007585022
23598291 2 18199764694400416589
34934 24 18337108952085314801
474229 33 18409167710650061170
81228 2 18119524328237879809

> <PUBCHEM_SHAPE_MULTIPOLES>
316.48
6.49
3.51
1.17
2.15
1.35
-0.06
-3.55
0.81
-0.08
-0.16
-0.72
0.17
-0.56

> <PUBCHEM_SHAPE_SELFOVERLAP>
597.666

> <PUBCHEM_SHAPE_VOLUME>
195.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$