1474487
  -OEChem-04262410373D

 27 28  0     0  0  0  0  0  0999 V2000
    4.8111    2.1053   -0.6689 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.6335    0.0197    2.0248 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -3.9734   -2.2360    0.5434 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5438   -0.3997   -0.4550 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2164    1.0764   -1.8004 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529   -1.4323   -1.8533 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739   -0.7265   -0.4272 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.5255    0.6224 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5326   -1.0947   -1.0892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8064    0.1150   -0.2030 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328    0.3582   -0.8503 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826   -0.6668   -0.9411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7924    0.6408   -0.0894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8216   -0.5165    0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6946    1.4924   -0.2406 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1295   -0.1404    0.9428 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2048   -1.2426    1.2466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7620    0.2576    1.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6348    2.2666    0.4392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6685    1.6492    1.1433 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3875   -2.1788   -1.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5820   -0.8017   -2.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8967    1.9847   -0.7893 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4843   -1.8864    2.0972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5737   -0.2077    1.7212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5629    3.3501    0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4008    2.2521    1.6723 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 16  1  0  0  0  0
  3 14  1  0  0  0  0
  4  9  1  0  0  0  0
  4 12  1  0  0  0  0
  5 11  2  0  0  0  0
  6 12  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 13 16  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  1  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 17 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 20  2  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1474487

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.11
10 0.09
11 0.62
12 0.63
13 0.12
14 0.18
15 -0.15
16 0.12
17 0.38
18 -0.15
19 -0.15
2 -0.11
20 -0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.18
4 -0.43
5 -0.57
6 -0.57
7 -0.3
8 -0.51
9 0.58

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 hydrophobe
1 2 hydrophobe
1 5 acceptor
1 6 acceptor
1 8 acceptor
6 10 14 15 18 19 20 rings
6 7 8 11 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
00167FB700000002

> <PUBCHEM_MMFF94_ENERGY>
52.7323

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.522

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 16845290527409414561
11552529 35 17970070160663436795
11796584 16 11819262352732975736
12107183 9 17756983415598687601
12363563 72 13551199878829218199
12403259 118 18411980260856036809
12596602 18 18041559238575328960
12633257 1 17458349632292320114
12788726 201 17981036728420440574
12892183 10 17968101901868689693
13103583 49 17895185546537075448
13583140 156 18188194438640501757
13675066 3 18271806791758562158
14252887 29 16153423952834657220
14341114 176 18186527596007851256
14341114 328 18334019405783372001
14739800 52 17912346922146508168
15183329 4 10807944759922667304
15188451 53 16950568805025078859
15238133 3 18343301457803254224
15475509 8 18337964407541093524
15880784 105 16950278533232665648
1798214 20 8862938364363508696
19050596 39 18259989279501013947
19377110 9 18187655763937033731
193927 3 13045950092067395789
19862831 5 9727629509945707239
20645477 56 17346883376904130615
20715895 44 17904479602516523381
20739085 24 17748827406712875788
20871999 31 9799689311649598655
21033648 29 17489874829668128113
21065198 48 18260830414248807298
21503847 285 18336835208397584788
21756936 100 18268712886829523124
21864079 5 18059570338608111948
23402655 69 12103850076984626338
23403322 49 11746943092234061209
23503953 91 18187649076662391171
23557571 272 17131561651060280789
23559900 14 18125739893424144007
27216 239 18060137622747576163
341906 21 18060419096985932073
3472631 163 17489579069604051072
3737641 26 16880182305389823146
38570 142 17970651760293103516
5104073 3 18186521033530159480
559249 180 9078573468280466837
5924683 9 18335417998144990499
633830 44 18410294735669621742
7097593 13 18115585920594842331
7808743 9 18059295473691402500
7970288 3 13118297957381325065
960060 61 12031790271122885192

> <PUBCHEM_SHAPE_MULTIPOLES>
397.78
13
2.16
1.64
3.81
0.45
0.05
3.18
6.5
-1.14
0.07
0.98
-0.12
-1.88

> <PUBCHEM_SHAPE_SELFOVERLAP>
810.657

> <PUBCHEM_SHAPE_VOLUME>
235.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$