63124483
  -OEChem-04162410553D

 38 40  0     0  0  0  0  0  0999 V2000
    2.1926    1.6994    0.3417 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8169   -1.9426   -0.1735 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8772    0.0121   -1.3446 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0147    0.7979   -0.2373 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.4201   -1.1185 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6431   -0.1002    0.7682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3531   -0.9216    0.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2843    1.3807    0.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3218   -0.6356   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2201    1.5852   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4589   -0.2233    2.0293 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0132    1.0478   -1.2477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5091   -0.6384   -0.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3852    0.6675   -0.7578 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5335    0.6156    0.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2595   -0.4640   -0.4864 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7410    0.7136    1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2301   -1.4800   -0.6239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6844   -0.3053    0.9148 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4343   -1.3888    0.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5636   -1.9980    0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8925   -0.6903    1.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9039    1.8085    1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1767    1.9628    0.2937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6943   -1.0104   -1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4205   -1.2109    0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9687    2.6530   -0.5449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6237    1.3335   -1.5131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9388    0.2025    2.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -1.2666    2.2788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4195    0.2986    1.9379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0440    2.1151   -1.5080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2064    0.5197   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3717   -2.3056   -0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9431    1.5567    1.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0450   -2.3310   -1.2734 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6255   -0.2487    1.4554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1798   -2.1719   -0.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 13  1  0  0  0  0
  2 34  1  0  0  0  0
  3 13  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  5 14  2  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 35  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63124483

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.08
10 0.27
12 0.45
13 0.66
14 0.2
15 0.04
16 0.23
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
3 -0.57
34 0.5
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.81
5 -0.57
6 0.06
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 cation
1 5 acceptor
3 2 3 13 anion
5 1 5 14 15 16 rings
6 15 16 17 18 19 20 rings
6 4 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1

> <PUBCHEM_CONFORMER_ID>
03C3340300000001

> <PUBCHEM_MMFF94_ENERGY>
37.5628

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.723

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 16845570929351104872
10366900 7 18271250520579474008
10498660 4 11383830442080818130
10670039 82 13470424274759716914
10803635 8 15791729706914435067
11046707 91 17385726876477352044
11315181 36 18333730221382848676
11595378 159 14836130914167415738
11796584 16 16877941629155909410
12107183 9 17054447149886110402
12236239 1 15430037652155247818
12390115 104 9439142969677310159
12403259 118 16200435758244138321
12507557 5 16702301252341828121
12596602 18 16917347035153348322
12633257 1 18202010953104747656
12730499 353 9583522057349083916
12788726 201 13985202376930768749
128620 24 12247683768144535954
12892183 10 17846780676663842216
13544653 18 18409733962679238452
13583140 156 17131824348746025245
13675066 3 18272086068070693876
13914758 101 18339917131164375197
14252887 29 18201722804555934926
14341114 176 18343589534076009960
14341114 328 16558757818680687059
14528608 73 11097858505661822658
14848160 23 18409724084433617431
15183329 4 14129051504456502887
15188451 53 18412537739031646623
15788980 27 17894631460984644135
15880784 105 18202002139847862354
16752209 62 16370993097040222165
17349148 13 18187653521911455087
17844677 252 18341615897708850408
17857418 61 18409162208005885086
17870717 6 16660364779620948019
17959699 21 8718835296696067742
1813 80 17458349628524880180
18222031 100 17967813855850401436
18785283 64 18269267036543531592
18927931 339 18335709325528316543
19377110 9 16487259906585114455
193927 3 17894641352415678608
19489759 90 18113330895450199653
19862831 5 13984660356268597068
200 152 18131345319866687533
20325693 3 13839984426490521083
20374829 77 17748824115891992926
20645477 56 11384111946890314565
21033648 29 17631716185070025464
21065199 12 18202000997766291576
21637258 2 17386277706834755074
21673915 165 18413106177821702366
22646028 1 18335424573127562053
22854114 59 17917993879972952116
23198884 109 11963390739185075839
23402539 116 18413102849443321213
23402655 69 10737289047916700712
23559900 14 18187359977918835181
26918003 58 18273213075577945465
2916195 48 12391505386884969866
29717793 49 14924222678263411026
3004659 81 14562525176942406488
312425 54 18201446839210317386
314173 85 17967816033177501588
339767 52 17022614286848991386
3472631 163 12751234787760971000
351380 180 18342173375456646577
351380 3 16877949330079587978
4325135 7 15841547500911353469
44062 13 16588310535715735059
5104073 3 18060702771054353594
542803 24 14979955874133507472
543368 44 8646765591072066855
559249 180 17168134599092556369
5924683 9 18131348635613192351
59755656 215 17822566115042573239
602551 16 17967534558659402090
633830 44 8718825366837154848
7495541 125 17060049397752343618
960060 61 13695586659367602370

> <PUBCHEM_SHAPE_MULTIPOLES>
393.74
13.49
1.63
1.31
3.3
0.04
0.26
-4.83
2.9
-0.02
-0.09
-0.79
0.02
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
831.081

> <PUBCHEM_SHAPE_VOLUME>
223.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$