21125622
  -OEChem-06042102493D

 37 36  0     1  0  0  0  0  0999 V2000
   -2.7988   -1.6164    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -0.1200    1.9429 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9672    3.6381    0.3675 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5140    1.8192   -0.9659 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1147   -3.9711   -0.0962 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6329    2.9343   -1.3280 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7655    1.1057    1.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7517   -2.6687   -0.0254 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8450   -1.0117   -1.2663 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6847   -0.8361    0.9900 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0615    0.6903   -0.0211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9739   -0.8386   -0.1500 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9695    1.4868    0.6016 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8850    0.0869   -0.9839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2593   -1.8273   -1.0900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9664   -0.0596    0.7135 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2627    0.6986    0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9668    0.1702   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1597    2.7309   -0.2417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7375    1.0402   -0.1670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4127   -2.8412   -0.3567 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -0.6105   -0.1228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5800    1.8243    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2899    0.6877   -1.6807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5878   -0.5277   -1.5610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6126   -1.3187   -1.8144 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9938   -2.3859   -1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.3317    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0425   -0.1517    1.5012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1058    0.6763   -1.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417    1.0123   -1.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2909   -0.4890   -0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -1.0119    1.3120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0767    4.4501   -0.1720 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0777    2.4294   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5760   -4.6339    0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6741   -1.5028   -1.0822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 33  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 34  1  0  0  0  0
  4 20  1  0  0  0  0
  4 35  1  0  0  0  0
  5 21  1  0  0  0  0
  5 36  1  0  0  0  0
  6 19  2  0  0  0  0
  7 20  2  0  0  0  0
  8 21  2  0  0  0  0
  9 22  1  0  0  0  0
  9 37  1  0  0  0  0
 10 22  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 19  1  0  0  0  0
 13 23  1  0  0  0  0
 14 20  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 21  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 17 18  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
21125622

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.68
10 -0.57
11 -0.73
12 0.34
13 0.36
14 0.06
15 0.06
16 0.57
18 0.06
19 0.66
2 -0.57
20 0.66
21 0.66
22 0.66
3 -0.65
30 0.37
33 0.4
34 0.5
35 0.5
36 0.5
37 0.5
4 -0.65
5 -0.65
6 -0.57
7 -0.57
8 -0.57
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11

> <PUBCHEM_PHARMACOPHORE_FEATURES>
16
1 1 acceptor
1 1 donor
1 10 acceptor
1 11 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
3 3 6 19 anion
3 4 7 20 anion
3 5 8 21 anion
3 9 10 22 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
014259F600000001

> <PUBCHEM_MMFF94_ENERGY>
31.2887

> <PUBCHEM_FEATURE_SELFOVERLAP>
81.455

> <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 18340497707573758962
12592029 89 18410860928107222979
12788726 201 18190184477968416440
13140716 1 18339650031047721449
13544592 145 18273493451596662824
14178342 30 17833817645020804424
14790565 3 18339088073105651412
15099037 51 18411417284853055196
1601671 61 18265049146018007529
20600515 1 18201450155468407740
21069387 34 17561077042346169509
21285901 2 18195530294390360180
21330990 113 18193556666586546780
23558518 356 18046620384981819010
23559900 14 17989202686016669400
266924 87 17906733605336532764
3060560 45 18340192012733056461
3084891 72 18339356353572647617
3084891 8 18048872996554898813
350125 39 18338524148499835923
45790113 53 18194970857830780779
59755656 215 18337947871484688565
6138700 20 18268991977736037206
7164475 11 17981032334815855639
74978 22 18339359798268456728
9709674 26 18126560360868176510

> <PUBCHEM_SHAPE_MULTIPOLES>
389.08
7.49
3.87
1.19
3.53
0.55
-0.12
-0.56
0.79
0
0.64
-0.11
-0.14
0.3

> <PUBCHEM_SHAPE_SELFOVERLAP>
777.917

> <PUBCHEM_SHAPE_VOLUME>
225.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
