5282818
  -OEChem-04252408033D

 50 49  0     0  0  0  0  0  0999 V2000
    0.3008    1.0654    1.5078 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6216    2.1552   -0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    0.4129    0.2596 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    1.5702   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505   -0.7707   -0.5800 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2974    2.7840    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7687   -1.5084   -1.3759 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2069    2.4986    1.3317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6449    0.7002   -0.7164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9939   -0.2315    0.3117 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7800    2.1432   -0.2237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8006   -1.6592   -0.2122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7178   -2.1293   -0.5005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3628    3.0894   -1.2619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9740    1.9108    0.6900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2253   -2.5902    0.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4056   -1.8809   -0.6248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9131   -2.8392    0.9419 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4023   -2.4858    0.2224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -2.2345    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.0457    1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2084    0.8042    0.8269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8831    1.2013   -1.1136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4683    1.9180   -1.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3545   -1.4818    0.0872 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6144   -0.4115   -1.2808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1720    3.1955    0.8215 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9488    3.5641   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2486   -2.3132   -1.9464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3218   -0.8347   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9150    3.4233    1.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5833    1.8034    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6366    0.3130   -0.9806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    0.6918   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0208    0.1830    0.6038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -0.2524    1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7940    2.5176    0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4133    2.1626    0.6712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2308   -1.6537   -1.1468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7822   -2.0626   -0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0681   -2.8255    0.2586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7308    3.1259   -2.1548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3648    2.7679   -1.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4371    4.1024   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9190   -3.0698    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0628   -1.1885   -1.3897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5810   -3.5230    1.7183 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7512   -3.1776    0.9860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2184   -1.5298   -0.6702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4920    0.6872    1.0709 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 50  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 21  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  5  7  1  0  0  0  0
  5 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6  8  1  0  0  0  0
  6 27  1  0  0  0  0
  6 28  1  0  0  0  0
  7 13  1  0  0  0  0
  7 29  1  0  0  0  0
  7 30  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 12  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 14  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  2  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 16 18  2  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 47  1  0  0  0  0
 19 20  2  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5282818

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.65
12 0.14
13 -0.29
15 0.66
16 -0.29
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
41 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.15
50 0.5
7 0.14
8 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
13

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
3 1 2 15 anion
5 9 10 11 12 16 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00509C0200000001

> <PUBCHEM_MMFF94_ENERGY>
8.5803

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.43

> <PUBCHEM_SHAPE_FINGERPRINT>
12422481 6 18196349620127609424
12769317 202 18265325106562457535
13402501 40 18410293605401976735
13944108 23 17400071981975030549
14251757 17 18412267267465671595
14251764 38 18336265764026422165
144659 178 18408612447903052180
15052358 14 18338240362324188180
15322687 12 18264766554856150025
17093844 170 18411132541786430072
17868525 174 18334851680974184290
20398071 114 18408600340832381517
20621476 13 18341054042766302822
21279426 13 18340492179486710198
21315763 129 18338797926463142230
21475661 188 18410007758249116662
21585483 110 17902507087604775093
23559900 14 18341899541739224950
3014063 31 18342182159039202800
325973 47 18338517546803513797
328310 1195 18202002139884844094
3680242 22 18263361382858310018
5047190 48 17402888315899396720
508706 21 18334292098069011439
54672768 99 18337952393262279028

> <PUBCHEM_SHAPE_MULTIPOLES>
399.85
11.71
4.66
1.19
7.38
0.72
-0.06
5.72
3.6
2.06
-0.32
-0.07
0.25
3.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.078

> <PUBCHEM_SHAPE_VOLUME>
247.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$