5134
  -OEChem-04242413483D

 51 53  0     1  0  0  0  0  0999 V2000
    2.4267    1.6241    1.5101 S   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5654    1.6247    0.8370 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0650    3.3991   -2.2095 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8872    3.4335   -1.1727 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8811   -3.1102    0.2956 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -2.4100   -1.8289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6653    0.6156    0.4236 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3915   -0.7776    0.6570 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9237   -0.9749   -0.1582 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2601   -0.8067   -1.1333 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7907   -3.2553   -0.2248 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0813   -3.7729    0.2362 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3337    2.1972   -0.1273 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4875    3.1976   -0.9229 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8325    2.5064   -0.9848 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5172    2.8243    0.5870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9156    1.8698    0.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0769    0.4824    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8158    2.4752    2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0609   -0.4839    0.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1801   -0.6360    0.1678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9978    0.4777    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -1.5032   -0.0208 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2655   -1.4844    0.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5291   -2.3613   -0.6355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0371   -2.8408    0.1075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8257   -2.3105   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    1.3912   -0.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5576    4.1676   -0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8720    1.7731   -1.7984 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2064    3.2981   -0.1179 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1837    3.5695    1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    2.5312    1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6834    1.0247    2.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2239   -0.0574   -0.0880 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    1.0859   -0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    2.7332    1.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4560    3.3803    2.6850 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2975    1.8254    2.9245 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8984    0.0692    1.4225 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5654   -1.0073    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5585    3.9525   -2.7102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432    4.0970   -0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6274    1.3234    0.9540 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507   -2.1582    0.4637 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5706   -0.3167   -1.7012 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7030   -1.4845   -1.7530 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1566   -2.6764   -0.6103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0124   -3.4659    0.4831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905   -4.7529    0.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1985   -3.6866   -0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  1 34  1  0  0  0  0
  2 13  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  1  0  0  0  0
  3 42  1  0  0  0  0
  4 15  1  0  0  0  0
  4 43  1  0  0  0  0
  5 25  1  0  0  0  0
  5 51  1  0  0  0  0
  6 25  2  0  0  0  0
  7 17  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 22  2  0  0  0  0
  8 24  1  0  0  0  0
  9 21  2  0  0  0  0
  9 27  1  0  0  0  0
 10 23  1  0  0  0  0
 10 46  1  0  0  0  0
 10 47  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  2  0  0  0  0
 12 26  1  0  0  0  0
 12 49  1  0  0  0  0
 12 50  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 23  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 22 44  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  2  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5134

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
18
1 10 cation
1 10 donor
1 12 cation
1 12 donor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
3 5 6 25 anion
3 7 8 22 cation
3 7 9 21 cation
3 9 11 27 cation
5 2 13 14 15 17 rings
5 7 8 21 22 24 rings
6 9 11 21 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000140E00000001

> <PUBCHEM_MMFF94_ENERGY>
51.8477

> <PUBCHEM_FEATURE_SELFOVERLAP>
92.013

> <PUBCHEM_SHAPE_FINGERPRINT>
107951 10 17098915828256322105
11513181 2 17630893896480588558
12403259 327 17130996528133177521
12422481 6 18269010803141685379
12553582 1 18118118297546961296
12633257 1 18059870436425472152
13122387 1 17620759379916460314
13402501 40 18271527473119165134
14251757 17 18198338442971924546
14251757 5 18266471918828750566
14790565 3 17259067285838637769
14863182 85 17616254019120584768
15927050 60 17548411510946992125
1813 80 17677320753098183093
1979834 28 17837491113131580730
20775530 9 18341050821398126850
22113638 7 17186705664187175570
22182313 1 18263065678839829813
23559900 14 18342735251958816792
3298306 158 17472120787739269749
508706 21 18338790109479738782
56633871 153 18339652243219629723
6287921 2 17981886651166141162
6823239 73 18273216413574493946

> <PUBCHEM_SHAPE_MULTIPOLES>
500.26
9.17
5.39
1.44
4.3
0.24
0.21
6.14
-1.43
-1.23
1.52
1.24
-1.09
2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1042.112

> <PUBCHEM_SHAPE_VOLUME>
286.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$