164793
  -OEChem-05092416123D

 27 26  0     1  0  0  0  0  0999 V2000
   -1.2570   -1.6671   -0.1002 P   0  0  1  0  0  0  0  0  0  0  0  0
    0.2616   -1.1614   -0.3475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193   -0.3945    0.5479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578   -1.7684   -1.5997 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3710   -2.9375    0.6927 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2279    0.5553   -1.8315 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3459    2.0004   -0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2876   -0.1121    1.4718 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7155    3.1715    0.0664 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4473   -0.4130    0.3140 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0672   -0.8676    0.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9854    0.8622   -0.1067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7724    1.8770    0.7048 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3409    0.8553   -0.5111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9350   -1.1843   -0.2925 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -1.7691    1.3985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5743   -0.0876    1.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9438    1.1823   -0.2148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4184    0.7552   -1.1073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8132    1.5487    0.8019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3694    1.9357    1.7224 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3915   -0.9504    2.0429 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8247    0.5734    2.0683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7321   -2.1930   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7491    3.4901    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2078    3.8572    0.6373 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1529    1.3622   -2.3843 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  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4 24  1  0  0  0  0
  6 14  1  0  0  0  0
  6 27  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  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
M  END
> <PUBCHEM_COMPOUND_CID>
164793

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.51
10 0.33
11 0.28
12 0.28
13 0.27
14 0.66
2 -0.55
22 0.36
23 0.36
24 0.5
25 0.36
26 0.36
27 0.5
3 -0.55
4 -0.77
5 -0.7
6 -0.65
7 -0.57
8 -0.99
9 -0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
1 8 donor
1 9 cation
1 9 donor
3 6 7 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
000283B900000001

> <PUBCHEM_MMFF94_ENERGY>
-8.8015

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.74

> <PUBCHEM_SHAPE_FINGERPRINT>
100427 49 17693372656817577763
12932764 1 17345485958076873350
13618510 140 18194408792440688313
14251711 518 18336551623990934700
15775835 57 18261404333728427484
17357990 137 18114754754281019980
20539926 19 18337681793105981560
21524375 3 18269556035927553603
22802520 49 18056505991195773550
23557571 272 17560232656165467794
305870 269 18120932806901277667
6992083 37 18041823035698796690
81228 2 18199470033721042163

> <PUBCHEM_SHAPE_MULTIPOLES>
246.79
5.09
3.01
1.23
0.92
0.19
-0.34
3.14
0.7
-2.88
0.06
0.57
-0.2
-0.77

> <PUBCHEM_SHAPE_SELFOVERLAP>
453.901

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$