16337544
  -OEChem-04252407443D

 35 36  0     1  0  0  0  0  0999 V2000
    5.6686   -2.1742    0.1144 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.2888    0.5756    0.5086 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6736    2.1023    1.3535 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9632   -0.4419   -1.6774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8905    1.3370   -0.6906 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4160    1.3120   -0.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1859   -1.3790   -0.9398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9207   -1.5155    1.4515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2564    1.7412   -0.4390 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.8732    1.7481    0.1928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8905    3.1259   -0.4143 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6674    0.4017   -0.3021 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2751    0.3820   -0.8212 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4090   -0.7605   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1732    1.5827    0.1998 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3626   -0.9422    0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7161   -0.7410    0.1464 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4803    1.6021    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2517    0.4403    0.6595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4818   -2.5250   -1.0461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2247   -2.6572    1.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719   -3.2145    0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2096    1.3976   -1.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9814    3.5187    0.6050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8846    3.1200   -0.8742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2698    3.8346   -0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0694    1.0667   -1.6524 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6579    1.9576    0.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9914   -1.6831   -0.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6172    2.5143    0.2084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9005    2.5235    1.0789 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2693    0.4708    1.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3326   -2.8850   -2.0585 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8629   -3.1273    2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4096   -4.1313   -0.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  5 27  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 20  2  0  0  0  0
  8 16  2  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 15 18  2  0  0  0  0
 15 30  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16337544

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
10 0.57
12 0.09
13 0.54
14 -0.15
15 -0.15
16 0.72
17 0.18
18 -0.15
19 -0.15
2 -0.33
20 0.16
21 0.16
22 -0.15
27 0.37
28 0.37
29 0.15
3 -0.57
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
4 -0.57
5 -0.43
6 -0.43
7 -0.62
8 -0.62
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 11 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 acceptor
3 7 8 16 cation
6 12 14 15 17 18 19 rings
6 7 8 16 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
4

> <PUBCHEM_CONFORMER_ID>
00F94A8800000005

> <PUBCHEM_MMFF94_ENERGY>
52.2858

> <PUBCHEM_FEATURE_SELFOVERLAP>
47.209

> <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17489866033512023345
11045977 3 18342454807953422956
11370993 144 18410571773618048262
11370993 70 18339078168825839325
11405975 8 18411980235291916104
11552529 35 17988081222083055898
12422481 6 18120125873331354555
12633257 1 17560537190716193467
13167823 11 18333448738190516048
13583140 156 18130499825510999160
13994607 96 13326579617735844999
14081887 123 18343015640049955448
14341114 176 18341898480934459256
15475509 84 12721096589943883112
20554085 129 17981580716668042177
21065198 57 18410853253064046096
21673915 165 18336543902235796674
23559900 14 18411978036458584096
23728640 28 18409171017574601107
4015057 19 18129644392337490449
4073 2 18335137601410305840
5104073 3 18341323440874784784
5364581 5 18197201767182839760
559249 180 18189895322999070530
5924683 9 18200587111654412463
9709674 26 18411983580865555390

> <PUBCHEM_SHAPE_MULTIPOLES>
426.81
11.7
3.58
1.15
13.06
1.21
-0.03
0.44
-1.76
-3.63
-0.23
-0.53
0.28
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
876.643

> <PUBCHEM_SHAPE_VOLUME>
247.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$