255999
  -OEChem-06191308183D

 42 42  0     0  0  0  0  0  0999 V2000
    8.6004   -0.7675    0.2818 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.6067   -0.7687   -0.2725 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.2904    1.5211   -0.4868 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2958    1.5220    0.4823 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9410   -0.0804   -0.7296 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9397   -0.0841    0.7306 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7669   -0.7659   -0.4093 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7532   -0.7652    0.4069 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0405    0.8302   -0.8917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0450    0.8319    0.8932 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6914    1.1995    0.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6980    1.1980   -0.4375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3676   -0.7655   -0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3733   -0.7652    0.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966   -1.9734   -0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6832   -1.9733    0.1006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6965    0.4425   -0.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6833    0.4426    0.0989 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3003    0.0246    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3081    0.0213   -1.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    0.3373   -0.5346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6210    0.3383    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7563    0.3647   -1.5757 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6748    1.7419   -1.3773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7585    0.3663    1.5794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6772    1.7439    1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9443    1.6766    1.0857 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690    1.9506    0.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9518    1.6734   -1.0863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4753    1.9498   -0.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370   -1.0763   -0.7502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1345   -1.0803    0.7537 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2245   -2.9199   -0.1804 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.9221    0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1591    1.4159   -0.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1477    1.4164    0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.6834   -0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1879   -1.6824    0.4727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7338    0.3739    2.1432 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5470   -0.7327    1.4371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7430    0.3682   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5550   -0.7366   -1.4309 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  5 31  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  6 32  1  0  0  0  0
  7 13  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8 14  1  0  0  0  0
  8 22  1  0  0  0  0
  8 38  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 20  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 17  1  0  0  0  0
 14 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 17 18  2  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
255999

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
46
61
2
47
49
39
32
45
59
56
25
6
33
42
17
35
24
54
52
31
50
44
16
70
48
74
8
30
21
43
37
69
19
5
34
68
63
67
65
18
73
28
26
40
51
60
7
4
53
27
58
9
64
10
55
29
72
36
3
13
71
11
15
66
62
20
57
12
41
23
22
38
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.29
10 0.3
13 0.12
14 0.12
15 -0.15
16 -0.15
17 -0.15
18 -0.15
19 0.29
2 -0.29
20 0.29
21 0.69
22 0.69
3 -0.57
31 0.37
32 0.37
33 0.15
34 0.15
35 0.15
36 0.15
37 0.37
38 0.37
4 -0.57
5 -0.73
6 -0.73
7 -0.55
8 -0.55
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 donor
1 6 donor
1 7 donor
1 8 donor
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
6

> <PUBCHEM_CONFORMER_ID>
0003E7FF00000001

> <PUBCHEM_MMFF94_ENERGY>
39.3727

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.621

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17894636975991878868
10883706 142 17203607082484048894
13422730 43 18342451560968664451
13685833 64 10015864275696387781
13968360 50 18410855434559669343
14123256 10 18202563986637980789
14251764 18 18409730659864835410
14251764 46 18410575084663098410
15131766 46 16301224841357343684
15301273 46 14345791634849703154
18335252 98 15626225727828144669
20281389 69 18186240641349664468
20554085 129 17846488228447085130
21049683 271 10952041269708843322
21150785 3 16056879139123010549
21403212 168 18113330899898414226
21591340 7 18410849980014058530
22224240 67 18408603669068149411
23035841 295 8935001455806770060
28498 318 15574427709273826170
335352 9 18410016550780167612
4325135 7 18343865524695689533
5283156 175 10735882772866470216
59755656 520 17313101990453687907

> <PUBCHEM_SHAPE_MULTIPOLES>
424.83
26.12
1.53
0.94
0.19
0.34
0
-3.76
0.04
0
0
-0.01
-0.11
-0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
830.971

> <PUBCHEM_SHAPE_VOLUME>
254.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$