5280393
  -OEChem-04182415243D

 22 21  0     0  0  0  0  0  0999 V2000
   -0.8872    0.6839   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9840   -1.3639   -1.4830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8019   -0.0676    0.6748 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5343    1.1551   -0.7545 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4206    1.8979    0.8656 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0669    1.1990   -0.8328 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0568   -0.9921    0.7065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941   -0.1959    0.1272 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4737   -0.5055    0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1752   -1.2671   -0.2736 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5310   -1.4316    0.3253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6192    0.2955    0.1106 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3277   -0.3697    0.4903 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8480    0.9620    0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4303   -0.4410    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3174   -1.9650    1.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6774   -1.5631    0.4789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4425   -0.3277    1.7582 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8286   -2.4270    0.6310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2987   -0.4603    0.9624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5541    0.4430    0.3065 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1333    2.8055    0.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 10  2  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 12  2  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 19  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5280393

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.57
10 0.49
11 -0.14
12 0.66
13 -0.14
14 0.71
19 0.15
2 -0.57
20 0.15
21 0.5
22 0.5
3 -0.65
4 -0.57
5 -0.65
6 -0.57
7 0.12
8 0.45
9 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 anion
1 9 anion
3 3 4 12 anion
3 5 6 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
8

> <PUBCHEM_CONFORMER_ID>
0050928900000001

> <PUBCHEM_MMFF94_ENERGY>
26.7162

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.151

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18334290933805910885
10980938 120 18411139151350299160
11031198 65 17346881130546745543
13922767 16 18335697200656304770
14123255 52 17973452289043820844
15219456 202 18261107452745834349
15775835 57 18200591518390889800
17834072 33 18131626803807658069
18186145 218 18336274431428765243
19786989 88 18130787845548266631
20231682 184 18343585152787348814
20606313 2 18411699872337065200
21639500 275 18130495409799296129
22096605 113 18341890805263308051
23532345 42 17530967990087228277
23557571 272 17603586271295399045
3060560 45 17917437505836066118
3248919 1 17846503582501149451
4047638 21 18413111653735796979
449060 62 18410299133299322984
4990 188 12031785859911747651
522135 26 8934999261347364331
7364860 26 18044369426961021371

> <PUBCHEM_SHAPE_MULTIPOLES>
252.9
7.53
1.57
0.99
6.36
0.25
0.17
2.13
-1.46
-1.4
0.03
-0.13
-0.06
0.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
503.374

> <PUBCHEM_SHAPE_VOLUME>
146.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$