49850197
  -OEChem-04162404163D

 33 34  0     1  0  0  0  0  0999 V2000
    2.4313    1.7213    0.7274 S   0  0  1  0  0  0  0  0  0  0  0  0
    2.3665    3.2189    0.6757 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7905   -2.9432    1.1468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1496   -0.7345   -0.7395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3763    0.1467    1.2054 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4395   -1.3787    0.0440 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6704   -1.2699   -0.2363 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6255   -0.2735   -0.8749 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0998    1.0687   -0.3539 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1575   -0.1773   -1.0372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6460    1.1737   -0.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2275    1.0170    0.3805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3828    0.4887   -0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6506   -1.9775    0.4089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7333    0.3688    0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8354   -0.2168   -0.6449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1726   -0.2325    0.0605 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1388   -0.5500   -1.8164 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275    1.7700   -1.1953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -0.3474   -2.0687 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6428    1.1436   -0.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334    1.9143   -1.3310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1436    0.4077    1.2895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4883    2.0255    0.7281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -1.7281    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6537   -1.5122   -0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017    1.1444   -1.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1249   -0.5010   -0.8691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6153   -0.2565    1.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0346    1.3621    0.5933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5804   -1.2447   -0.9243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    0.3859   -1.5539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0200   -0.7502   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  1  0  0  0  0
  4 33  1  0  0  0  0
  5 17  2  0  0  0  0
  6  8  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
 10 11  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49850197

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 0.11
10 0.3
11 0.19
14 0.69
16 0.06
17 0.66
2 -0.5
25 0.37
26 0.37
3 -0.57
33 0.5
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.3
9 0.19

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 17 anion
4 12 13 15 16 hydrophobe
5 1 8 9 10 11 rings
5 6 7 8 10 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
02F8A75500000001

> <PUBCHEM_MMFF94_ENERGY>
26.7394

> <PUBCHEM_FEATURE_SELFOVERLAP>
51.388

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18261685825763493216
10912923 1 17846784035839697777
11405975 8 18338514128431260017
12107183 9 17838909135819231609
12616999 72 17676216774820126430
12730499 353 18262527007977349681
13167823 11 18130506422749311127
13533116 47 18409167701949357019
13955234 65 18411134779137071328
15375462 189 18341328916108786527
17834072 33 17988361568073932197
20369508 70 18411132524226245972
20645477 70 18343304768784910207
22224240 67 18267574883689600736
2255824 54 18342178899069685804
23558518 356 17334477798036234804
23559900 14 17967540098513105469
23596394 208 18187354416294395917
239999 70 18130231552846726444
268830 7 18060422430635181057
2871803 45 18334017176653056397
31174 14 18411411808938804812
3286 77 18262514797353535732
33824 294 18409447016093209392
42630746 31 18271239521231577832
474 4 18197213869830824097
4990 188 16298391253705354847
5104073 3 18272938228611102763
5281201 14 17749108855450102541
573450 72 17561366176098426953
621550 34 18189604098426200917
94968 8 18410296878520581502
9999458 23 18337672039836684876

> <PUBCHEM_SHAPE_MULTIPOLES>
320.26
10.94
2.4
1.01
21.93
0.1
0.05
2.2
-0.18
-3.97
1.01
-0.09
0.09
-0.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
638.115

> <PUBCHEM_SHAPE_VOLUME>
190.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$