16642938
  -OEChem-06192423203D

 33 34  0     1  0  0  0  0  0999 V2000
    0.1209    4.0254   -1.0174 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -0.9961   -0.3382 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9377   -2.3923   -0.6049 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5731    0.0560   -0.7245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3479    2.1276    0.8596 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0601    0.2558    0.1821 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0621   -0.7753    0.1733 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0322   -0.6094   -0.9945 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8698   -0.7076    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1978   -0.8037    1.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3458   -0.1394    0.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3705    1.6500    0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2335    0.1924    1.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7981   -0.8483   -1.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6543    2.5637   -0.3712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5734   -0.1843    1.0217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1382   -1.2250   -1.1148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0259   -0.8930   -0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4581   -1.2964   -0.1865 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5892   -1.7646    0.1311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8085   -1.2958   -1.8159 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0732    0.4108   -1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3951   -0.6135    2.4062 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9057   -0.7847    2.1334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8930    0.7382    1.9874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -1.1081   -1.8326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1511    2.0863   -1.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3932    2.8753    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    0.0803    1.8255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4792   -1.7743   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0371   -0.5122   -0.6843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5698   -2.2276   -0.7522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8861   -1.4719    0.8064 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  2  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 18 19  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>
16642938

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.29
10 -0.17
11 0.12
12 0.57
13 -0.15
14 -0.15
15 0.35
16 -0.15
17 -0.15
18 -0.14
19 0.14
2 1.21
23 0.15
24 0.15
25 0.15
26 0.15
29 0.15
3 -0.65
30 0.15
4 -0.65
5 -0.57
6 -0.48
7 0.44
8 0.11
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 3 acceptor
1 4 acceptor
1 5 acceptor
5 2 7 8 9 10 rings
6 11 13 14 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00FDF37A00000001

> <PUBCHEM_MMFF94_ENERGY>
65.5531

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.389

> <PUBCHEM_SHAPE_FINGERPRINT>
10989021 7 18412824715792885185
12119455 92 12175622863050904219
12507560 40 16559028285645772795
12553582 1 18410282618981615523
12633257 1 15410890769069372519
12707595 3 18187648037312188067
12788726 201 17898286104760865705
13583140 156 15267052606362522699
14347332 77 18195256520949692766
16945 1 17917991650906063577
17357779 13 18198603498104299621
17804303 29 17275107219262235843
1813 80 18411420613415753717
18186145 218 18262224638744515923
18222031 100 18343293786685682111
200 152 17748825193981902090
20097449 115 18408881841199334545
20361792 2 18410005542172313111
20645477 70 18337945822479222343
20671657 1 18121505914705684981
20671657 53 18410291419632849083
20871998 22 18342734109196348248
21029758 27 18411143545312800711
21296965 67 18409446977338426397
22112679 90 18266482943392861036
22182313 1 18265870575751577437
2255824 54 18265051525524445229
22950370 63 18411707568818531599
23175994 123 18187652401209723271
23402539 116 18337392647776427734
23419403 2 17912889955750995857
23557571 272 18201445723214639092
23558518 356 17608926478495867634
23559900 14 18264484160930498675
23566358 27 17975983386295950743
23598288 3 17977369552356721986
23598291 2 18272088352971871591
2748010 2 18265587983983064941
314173 41 18335138738907180739
465052 167 18341058514318004831
474 4 17976537531044448521
6049 1 17987222345078382232
6442390 28 17119747085061685721
7164475 11 18190183386882751478
7364860 26 17986670578666151969
7495541 125 17968380173021532147
7970288 3 18410292493228201283
81228 2 18265052418751529785
83771 10 18201721725912702874

> <PUBCHEM_SHAPE_MULTIPOLES>
374.14
8.37
2.94
1.27
3.3
4.53
-0.15
-6.63
0.76
-0.97
0.97
-0.21
-0.12
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
764.833

> <PUBCHEM_SHAPE_VOLUME>
218.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
