60210741
  -OEChem-04262416383D

 61 64  0     1  0  0  0  0  0999 V2000
    1.4215    0.1469    2.4432 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5414    2.3659   -1.4062 S   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7005    1.4006    0.4977 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320    2.7562    1.0991 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0824    0.6974    0.4704 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    0.1066   -0.2822 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3181    0.1643    0.1009 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8882   -1.5722   -1.0051 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2418    1.1310   -0.7180 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4556   -1.0579   -1.2276 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7695    4.0764   -0.6350 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7613    0.3380   -0.9165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9644    1.4393    1.0656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5093   -0.5399   -0.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6849    0.5989    1.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3103    1.4900    0.5236 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0914   -0.2998   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5334    0.5924    0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0857    0.6385   -0.4927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    0.7969   -1.0285 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1806    0.1986   -0.8205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6097   -1.8789   -1.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9661   -1.0857    0.5582 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3982    0.9148    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406    2.0521   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4903   -2.2175   -0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0942   -1.2259    1.6379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3456   -3.2768   -1.7428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1426   -3.4894    0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -2.1006   -1.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7269    2.9673    0.1854 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7466   -2.4978    2.0933 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2709   -3.6295    1.4686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035    1.2399   -1.5238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5793   -0.2243   -1.3789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1963    1.7021    2.1049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7888    2.3773    0.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7101   -1.5191   -0.5268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2601   -0.7051   -2.0360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.2172    1.4606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7961   -0.2567    1.7458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3357    2.2753   -0.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3833    2.0207    1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5601   -0.1276    1.2498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5709    0.0452   -0.5212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2716    1.6605   -0.1833 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    0.1875   -1.9361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0810    1.9359   -0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9713    0.5206    1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4657    0.8031    0.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0845   -3.5840   -2.4893 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6492   -3.3679   -2.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4049   -3.9559   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5397   -4.3819   -0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8834   -3.0669   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531   -1.4171   -1.0045 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8956   -1.7596   -2.1178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0677   -2.6245    2.9327 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990   -4.6198    1.8221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0987    4.2325   -1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4871    4.7838   -0.5153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 20  1  0  0  0  0
  2 25  1  0  0  0  0
  3 18  1  0  0  0  0
  3 50  1  0  0  0  0
  4 31  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 48  1  0  0  0  0
 10 21  2  0  0  0  0
 10 22  1  0  0  0  0
 11 31  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 28  1  0  0  0  0
 23 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 25  2  0  0  0  0
 24 49  1  0  0  0  0
 25 31  1  0  0  0  0
 26 29  1  0  0  0  0
 26 30  1  0  0  0  0
 27 32  2  0  0  0  0
 28 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 29 33  2  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60210741

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.18
10 -0.62
11 -0.8
12 0.27
13 0.27
14 0.37
15 0.37
16 0.27
17 0.41
18 0.28
19 -0.15
2 -0.33
20 0.97
21 0.41
22 0.48
23 0.1
24 -0.05
25 0.12
26 -0.14
27 0.18
28 0.14
29 -0.15
3 -0.68
30 0.14
31 0.62
32 -0.15
33 -0.15
4 -0.57
46 0.15
48 0.4
49 0.15
5 -0.81
50 0.4
54 0.15
58 0.15
59 0.15
6 -0.84
60 0.37
61 0.37
7 -0.57
8 -0.62
9 -0.87

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
14
1 11 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 cation
1 6 cation
1 7 cation
1 9 donor
3 8 10 22 cation
3 9 10 21 cation
5 2 7 20 24 25 rings
6 23 26 27 29 32 33 rings
6 5 6 12 13 14 15 rings
6 8 10 17 19 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0396BE3500000001

> <PUBCHEM_MMFF94_ENERGY>
120.1994

> <PUBCHEM_FEATURE_SELFOVERLAP>
71.189

> <PUBCHEM_SHAPE_FINGERPRINT>
10554248 39 18058157342229469573
10906281 52 18043254750710785796
11112241 14 18113902692978176849
1200032 147 18343306984866682834
12596602 18 18410296917549807867
12788726 201 17131843053138728640
13533116 47 18041565728793048459
13540713 5 18199449091023436974
13726171 33 17346334673368456288
13955234 65 18115018607123564234
14675020 138 15864066564158287817
15001296 14 18411982442678350351
15238133 3 17632566163609018778
15392192 104 17386587867766225117
1577012 14 18131066044377501829
15840311 113 18410015433266088581
17349148 13 18199739268310140655
19319366 153 18409160035121484498
1979834 28 17676209078344383044
20505436 4 18342736359770261470
20511986 3 18271515472859344605
21130935 74 18261117332120389331
21421861 104 18262224552655077602
244849 19 16806987884489069111
3178227 256 18040428881415267946
3411729 13 18410857672247458974
394071 54 18113616785505889845
4073 2 18261960747295337107
4093350 32 18411140208307905867
4340502 62 17676486167895551665
4516262 110 18409161147196735085
4874694 18 18040432227200196275
58260988 587 18260550030979877762
70251023 43 18192716635824566530
8509985 295 17632003148888287579

> <PUBCHEM_SHAPE_MULTIPOLES>
638.24
18.55
4.09
1.75
45.74
0.7
0.5
-16.92
3.48
-9.07
-0.01
-0.75
0.82
-1.67

> <PUBCHEM_SHAPE_SELFOVERLAP>
1338.953

> <PUBCHEM_SHAPE_VOLUME>
363.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$