18083820
  -OEChem-04262416433D

 38 40  0     1  0  0  0  0  0999 V2000
    7.3968   -2.6076    0.7965 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592    0.6507    2.7111 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9660    1.0509   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.9366   -1.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0335    1.0635    0.9121 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1679    0.3434    0.1630 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6297   -0.6402    0.7208 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1417    1.6323   -0.1038 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7024    1.1621   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2532    3.1479   -0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9708    0.2222   -0.6711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984    0.6803    1.0896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3704    0.0369    0.7696 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5149   -0.3689    0.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628   -0.9249    0.0604 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3000    0.5251   -0.9662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3969    0.1452    2.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6839   -1.7689    0.4969 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3211   -0.3188   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4360   -0.4640   -1.3742 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0131   -1.4658    0.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5749   -0.8628   -2.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7412   -1.1505   -1.3646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7168   -1.0249    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772    1.3353    0.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6260    3.6337    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2911    3.4665   -0.0378 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9417    3.5101   -1.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5260    1.2906    1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6314   -1.1788    0.2896 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5453    1.4176   -1.5354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2043   -0.0363    2.8403 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4268   -2.6595    1.0646 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3517   -0.0680   -0.7677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5295   -0.2412   -1.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5540   -0.9494   -3.1472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6408   -1.4631   -1.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6003   -1.2375    0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  1  0  0  0  0
  4  9  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 29  1  0  0  0  0
  6 12  2  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 14 20  2  0  0  0  0
 15 18  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 21  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 20 22  1  0  0  0  0
 20 35  1  0  0  0  0
 22 23  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18083820

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.11
11 0.08
12 0.44
13 0.17
14 0.36
15 -0.15
16 -0.15
17 -0.11
18 -0.15
19 -0.15
2 -0.08
20 -0.15
21 0.11
22 -0.15
23 -0.15
24 0.16
29 0.37
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
4 -0.57
5 -0.49
6 -0.57
7 -0.62
8 0.34
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 donor
1 7 acceptor
5 2 6 12 13 17 rings
6 11 15 16 18 19 21 rings
6 7 14 20 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0113EFEC00000001

> <PUBCHEM_MMFF94_ENERGY>
60.6027

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.602

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14261344752696564134
10319926 262 15625393303231822630
10429389 16 16806440297686380366
10447042 23 18260833687884175630
106641 1 17275099553504871504
10670039 82 15213290898975283983
10753850 27 18131631205769367251
10835480 77 16733275646332667964
10883706 17 18196927993119576007
11088757 655 16486108747843898247
11443803 9 17273421793604763236
12166972 35 18201999953683388392
12236239 1 17988650708939804337
12555020 224 18187087264859843163
12596602 18 17489587840549385282
12616971 3 17988374753555218833
12670543 26 16660359272945386197
12760667 363 18114750317959650440
12954195 1 17241320275129075437
13177829 20 16917060071561653442
13533116 47 18201437029868971064
13668630 136 18333453148884889875
13914758 101 18410294679866870297
14068700 675 18131066030501050473
14251752 14 18273495663958767241
14341114 176 13614525143261554858
14931854 50 16660930955353804874
15052358 14 15936130742227851906
15119646 104 18410579448534864419
15183329 4 16732978695913380425
15188451 53 17632573842456441290
15320294 125 17704066313772989007
15519825 34 17274524491280289990
17349148 13 17989215862332572957
1768 4 12103548798272936434
17857418 61 18202285813979437261
18222031 100 18272941509734410468
20028762 73 17989207040781633678
20621476 91 16128654158936272675
21307412 95 17168435882569700218
21315764 119 14490476340353708674
2132832 1 17988650708998411905
21637258 2 18342735200524216872
22061861 79 17894912944635737463
2215653 11 17530965795348312416
22224240 67 12895070717495965309
22393880 68 17240765141794333563
23081809 10 18338529572853912608
23389318 12 18260836978299116806
23559900 14 17386011722840113156
3004659 81 17703516596408304821
3014063 24 18340204099256830638
312425 54 15338855139741999311
314194 84 18409176493673461498
3882209 13 16303698428972253802
397830 11 11959725014689410045
4015057 19 18115036297787901193
4098825 35 18261391127547744909
437815 12 17313104150552706028
5104073 3 16056039211846941035
5283384 97 18335137557975907666
5364581 5 14117217517000313619
559249 180 18131352986652199609
5718773 13 18188767233413781338
59682541 35 13614232715944471711
59682541 52 18187359956633474245
96874 4 18202273706298598238
9953998 17 14548734010874221999

> <PUBCHEM_SHAPE_MULTIPOLES>
477.02
20.46
2.17
1.87
2.62
0.6
0.72
-16.47
-3.33
3.43
-0.02
-2.45
0.13
-2.92

> <PUBCHEM_SHAPE_SELFOVERLAP>
1000.855

> <PUBCHEM_SHAPE_VOLUME>
274.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$