645576
  -OEChem-04232410333D

 33 33  0     0  0  0  0  0  0999 V2000
    0.3405    1.0477    0.5839 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5531    1.5650    0.6289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110   -0.9659   -0.5378 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1813    1.1074    0.3179 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -1.2539    0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2919    3.2459   -0.2502 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1214   -0.1513   -0.2687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0263    0.6767   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979    0.0943    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7256   -2.0269    0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9765   -1.5300   -0.1603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9235   -0.1214    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3258    0.4422    0.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4657    0.3980   -0.6243 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4390   -0.4947   -0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5324   -3.5012    0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8539    0.0094   -0.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1733    2.0978   -0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1028   -0.6392   -0.4675 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8129   -2.2014   -0.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7617   -0.3677   -1.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8783   -1.0320    0.6405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2743   -0.7229   -1.3146 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3483   -1.4094    0.3406 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4164    0.9579   -1.5641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8367    1.0531    0.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2078   -0.3965   -0.7603 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4970   -3.7415    0.5551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7624   -3.9959   -0.6573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1823   -3.9066    1.0737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3210    0.2261   -1.1005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3940   -0.4441    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6722   -1.4964   -0.8365 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 17  1  0  0  0  0
  3 19  1  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  2  0  0  0  0
  6 18  3  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  7 14  1  0  0  0  0
  8  9  2  0  0  0  0
  8 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 13 15  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 17  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
645576

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.33
10 0.17
11 -0.15
12 0.29
13 0.45
14 0.14
15 0.12
16 0.14
17 0.66
18 0.48
19 0.28
2 -0.57
20 0.15
3 -0.43
4 -0.57
5 -0.62
6 -0.56
7 -0.14
8 0.07
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 15 anion
1 2 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
6 5 7 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0009D9C800000001

> <PUBCHEM_MMFF94_ENERGY>
36.1383

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.455

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18040726844059459432
10411042 1 18049158874759869650
10595046 47 18413388752858264041
10693767 8 18128546977302641270
10912923 1 18131918157087901977
11471102 20 18408326571148234658
12107183 9 17693100660896999961
12236239 1 18060422399789343817
12730499 353 18261681453576450402
12788726 201 17561091280737411763
13167823 11 18343300353880373943
13533116 47 18411700972107162259
13836976 161 18408326609813561582
13955234 65 18410853278543284410
14528608 73 18410012173659905517
14576447 43 18341051831005364218
15183329 4 18410851024397882733
15250474 111 18200859765122271007
15477762 27 18338518539235552714
15537594 2 18130783469309245919
17492 89 18126848192333597487
17834072 33 18412544323337505877
17844677 252 18410860936897669205
18681886 176 18202561774756307682
19427546 62 18191305081663338992
200 152 18272932713419569337
20645477 70 18410009905658963519
21054139 6 18342170120009015222
21267235 1 18343590628696447879
221357 26 18408603647456416388
2255824 54 18410577288714563784
23522609 53 17844554252171576897
23557571 272 17095518474786222013
23559900 14 18336545018405047825
239999 70 18272938228147242502
2871803 45 18334576823840021458
29717793 49 17988929972119121157
3004659 81 18343301461475417137
3060560 45 18409453596573944350
314194 84 18343300405699653779
335352 9 18409173234362885740
33824 294 18408322173044039154
351380 3 17846775209312892943
3545911 37 18334296487256432495
4073 2 18187651357638497091
4214541 1 18339924810270605193
42630746 31 18412823620961255624
46194498 28 17749391485388108493
465052 167 17917993901759220207
5104073 3 18272088262999189715
5281201 14 18187926136249457821
6025842 7 18410011069784589220
6327066 14 17829332733176577420
8272917 22 18411422782690846846
9709674 26 18336553724377817667
9999458 23 18408604799214059500

> <PUBCHEM_SHAPE_MULTIPOLES>
367.29
14.51
2.75
0.72
25.37
0.65
0
1.19
-3.12
-4.18
0.17
0.01
-0.02
-0.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
737.898

> <PUBCHEM_SHAPE_VOLUME>
216.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$