46883034
  -OEChem-05092413203D

 49 51  0     1  0  0  0  0  0999 V2000
    6.4359   -2.2446    0.0876 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    2.8753    0.4314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0228   -2.1651   -0.0677 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1720   -1.5547   -2.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1766    2.3764   -0.4782 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7445    1.1683   -1.1281 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4578   -1.2328    2.7061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0173    0.7164   -0.1879 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7253    1.7884    0.7030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1150    1.4950   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1200   -0.0241   -0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7567    2.7920    1.3451 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8394    3.4203    0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2131   -0.3509    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0546   -0.8115   -0.0761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147    2.1845   -0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5348   -1.3625   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1438   -0.3305    1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259   -1.5279   -0.8601 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1819   -2.3095    0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1889   -2.2014    2.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8657    0.3528   -0.8376 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2691   -0.6272   -1.7447 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5666    0.5300    0.3552 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3730   -1.4303   -1.4586 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6705   -0.2732    0.6414 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0737   -1.2532   -0.2655 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4286    2.3622    0.0828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3282    1.3380    1.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5986    0.8063   -1.8652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7276    2.1420   -1.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.6995   -1.5619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796   -0.6972   -1.7276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406    2.3318    2.1211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3337    3.5810    1.8416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1110    4.0744    0.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4164    4.0402   -0.3939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5774   -0.1506    0.6213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209   -1.5798    0.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5454   -1.4335   -1.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6759    0.3769    2.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -3.1052    0.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2776    0.9514   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7340   -2.9141    2.6294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7053   -2.6357   -0.5920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7310   -0.7760   -2.6773 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2872    1.2515    1.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6756   -2.1903   -2.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2037   -0.1293    1.5778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  2 16  2  0  0  0  0
  3 19  1  0  0  0  0
  3 45  1  0  0  0  0
  4 19  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  6 43  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 12  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 17 20  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 27  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46883034

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.18
10 0.3
13 0.3
14 -0.14
15 0.06
16 0.69
17 -0.15
18 0.16
19 0.66
2 -0.57
20 -0.15
21 0.16
22 0.12
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 0.18
3 -0.65
4 -0.57
40 0.15
41 0.15
42 0.15
43 0.37
44 0.15
45 0.5
46 0.15
47 0.15
48 0.15
49 0.15
5 -0.66
6 -0.55
7 -0.62
8 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 6 donor
1 7 acceptor
3 3 4 19 anion
6 22 23 24 25 26 27 rings
6 5 8 9 10 12 13 rings
6 7 14 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB60DA00000001

> <PUBCHEM_MMFF94_ENERGY>
79.0346

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.73

> <PUBCHEM_SHAPE_FINGERPRINT>
10693767 8 18198325455255208879
10906281 52 17904769126003386441
11513181 2 17903916661153056210
1200032 147 15648722706933238237
12035759 4 18337102376843786437
12166972 35 17967816054694309142
12363563 72 18411430500878966300
12403260 363 18411140208434532534
12422481 6 17559421118337854875
13583140 156 15769202835596571544
15209289 33 18263938635295530072
15420108 30 17691695489485501001
16752209 62 17822289050860125452
17349148 13 18114190708968708286
20775438 99 17834657671635822231
20832881 197 18409731794216574173
21781051 124 16805891800957209019
22393880 68 18115288073782697759
23536364 44 18335127675545823205
23559900 14 17896323682721445716
3633792 109 17676483939250643694
463206 1 18340767164684031815
484989 97 17604441828443938451
57527585 103 17389138635178060307
58260988 393 15913337874748071490
6669772 16 17972584756661401066

> <PUBCHEM_SHAPE_MULTIPOLES>
524.97
11.08
3.44
1.8
5.68
2.02
0.53
-9.65
-3.99
-1.6
0.61
-0.54
-0.75
-0.96

> <PUBCHEM_SHAPE_SELFOVERLAP>
1106.06

> <PUBCHEM_SHAPE_VOLUME>
292.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$