1474461
  -OEChem-04242400303D

 27 28  0     0  0  0  0  0  0999 V2000
    4.6455   -1.9503   -0.8755 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325    2.1859    0.5969 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -0.3338    1.8300 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5265    0.4782   -0.3553 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.8417   -1.8717 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    1.5308   -1.7635 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7897    0.8066   -0.2827 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903    1.4678    0.8438 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5523    1.2275   -0.9195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7823   -0.1027   -0.2063 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965   -0.2461   -0.8564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7542    0.7339   -0.8750 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.6463   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8360    0.4745    0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6348   -1.4742   -0.2979 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1557   -0.0051    0.9256 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2905    1.0808    1.3945 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7791   -0.3501    1.0879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5780   -2.2989    0.3156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6500   -1.7366    1.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6032    1.0509   -1.9998 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4046    2.2968   -0.7289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -1.9236   -0.8385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6240    1.6070    2.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6205    0.0718    1.6317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782   -3.3786    0.2528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3845   -2.3788    1.4858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 16  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>
1474461

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.14
10 0.09
11 0.62
12 0.63
13 0.15
14 0.18
15 -0.15
16 0.15
17 0.38
18 -0.15
19 -0.15
2 -0.18
20 -0.15
23 0.15
24 0.06
25 0.15
26 0.15
27 0.15
3 -0.14
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>
5
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>
00167F9D00000001

> <PUBCHEM_MMFF94_ENERGY>
52.6822

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10928967 22 17458344156251521579
11046707 91 17894347800286324157
11089746 13 13183013013179777698
11370993 144 18201999880694921460
11543360 7 11746934308730470321
11552529 35 17416679357149649263
11796584 16 17753035117427085122
12363563 72 17822010960206724989
12507560 40 18060704978778481673
12553582 1 17385445436044749109
12633257 1 18129659832406725042
12670546 177 11241968178809766385
13583140 156 18264465369978846340
13675066 3 18060422399889628997
14123260 362 12967133834729654769
14178342 30 18335985272613156661
1420 369 17894630387306416163
14251751 18 18040709239194352234
14341114 176 17989212533980728120
14420673 8 18266470797320481871
14739800 52 11527653130442617702
15188451 53 18337946904906095531
15239191 94 17603584149006541385
15475509 84 16199313062989618890
15537594 2 17531253798770486258
16126227 98 17548130487079322776
17349148 13 16443059478865795288
17780758 139 18409719647474100656
1813 80 17458350766379892837
193927 3 17967823794367917891
20281475 54 18187368761195144205
20645477 70 13551193252127145168
21065198 57 18272371966415203065
21065199 12 18201720673503121825
22393880 68 10953457431752157520
22646028 1 16805320006863900850
22646028 28 17821728372738571515
23402539 116 15285910313601249796
23402655 69 8718558224060569018
235170 7 12179845000291099643
23559900 14 18341625801407251453
23598288 3 16298947524964006925
26918003 58 18272645740547272200
2838139 119 11527077102514039234
312423 11 17749121022923939125
316301 35 18335417946584563298
351380 3 17022623074120054835
474 4 13686308967188263189
5104073 3 18409721872699813248
559249 180 17676195854614604539
5924683 9 17846210129240608111
602551 16 18260831501123524682
7970288 3 17312820515339866675

> <PUBCHEM_SHAPE_MULTIPOLES>
389.63
12.54
2.1
1.55
3.74
0.35
0.03
3.67
-5.62
-1.71
-0.02
1.16
-0.1
1.44

> <PUBCHEM_SHAPE_SELFOVERLAP>
805.102

> <PUBCHEM_SHAPE_VOLUME>
223.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$