18893787
  -OEChem-05042419393D

 49 51  0     1  0  0  0  0  0999 V2000
   -5.0108   -1.9737    2.3151 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1813    0.5203    0.0724 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7669    1.6961    2.3792 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    4.7149   -1.0963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7878   -2.3459   -0.9345 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673   -3.0849    1.0603 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0676    0.1443   -2.3058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7528   -3.7667    0.6967 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9098    3.2855    0.6716 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7072    1.3402   -0.0230 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0106   -2.0496   -0.8898 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1036    2.1339    0.9045 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2990    3.2948   -0.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2903    2.3246    1.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0792    3.8615   -0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3004    3.6576    0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456    0.2249    0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567   -1.0625    0.0747 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8384   -1.2151    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6245   -2.2566    0.1432 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553   -0.0916   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0457    1.1524   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2338   -1.4448   -0.5155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9156   -3.4802   -0.9811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7385   -0.3590   -1.2312 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3803   -3.1287   -0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9363   -1.9442    0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9454    0.2277   -0.8501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1435   -1.3580    0.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6480   -0.2720    0.2465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6592    1.2550   -2.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133    2.1790    1.7372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9174    4.0752    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7356    3.0186   -1.0287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.8005    1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3457    4.4533    1.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7141    4.0297   -0.0932 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2919   -2.2025    0.0708 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7348   -0.1865   -0.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6380    2.0601   -0.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7088   -3.7055   -2.0326 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692   -4.3704   -0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5528   -1.6315   -1.6971 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6012   -2.7810    1.1772 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3983    1.0736   -1.3554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5869    0.1947    0.5335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9931    1.5234   -3.8029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7225    2.1330   -2.3240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6255    0.9923   -3.4200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 12  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 20  1  0  0  0  0
  5 24  1  0  0  0  0
  6 20  2  0  0  0  0
  7 25  1  0  0  0  0
  7 31  1  0  0  0  0
  8 26  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  2  0  0  0  0
 11 23  1  0  0  0  0
 11 26  1  0  0  0  0
 11 43  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 21 22  1  0  0  0  0
 21 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 25  2  0  0  0  0
 23 27  1  0  0  0  0
 24 26  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 25 28  1  0  0  0  0
 27 29  2  0  0  0  0
 27 44  1  0  0  0  0
 28 30  2  0  0  0  0
 28 45  1  0  0  0  0
 29 30  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18893787

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
5
4
21
40
69
33
29
76
75
8
38
13
61
25
36
10
24
19
64
37
41
39
3
55
81
71
34
31
28
62
57
9
35
18
44
12
48
20
54
26
59
30
47
16
14
6
23
78
79
32
11
2
67
17
7
73
51
49
65
27
1
56
80
50
70
53
15
68
58
63
74
60
72
45
52
77
46
43
66
42
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.18
10 -0.62
11 -0.55
12 0.29
13 0.06
14 0.57
15 0.57
16 0.3
17 0.41
18 0.09
19 -0.15
2 -0.33
20 0.63
21 -0.15
22 0.16
23 0.12
24 0.34
25 0.08
26 0.57
27 -0.15
28 -0.15
29 0.18
3 -0.57
30 -0.15
31 0.28
38 0.15
39 0.15
4 -0.57
40 0.15
43 0.37
44 0.15
45 0.15
46 0.15
5 -0.43
6 -0.57
7 -0.36
8 -0.57
9 -0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 acceptor
1 11 donor
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
5 9 12 13 14 15 rings
6 10 17 18 19 21 22 rings
6 23 25 27 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
8

> <PUBCHEM_CONFORMER_ID>
01204BDB00000005

> <PUBCHEM_MMFF94_ENERGY>
88.4208

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.751

> <PUBCHEM_SHAPE_FINGERPRINT>
10670039 82 18269569260596387438
1100329 8 18124317361795570818
11513181 2 17630039347964348031
12156800 1 17838941124303401765
12422481 6 17701286666805110745
12553582 1 18342165700597976048
12633257 1 18198072580143610991
12788726 201 18272930480089219128
13122387 1 16613074461870705800
13140716 1 18124308569960729186
13402501 40 18335417989159286935
14363568 33 18192999437466318513
14765038 42 17986125216830557344
14840074 17 18060707212013529242
151778 21 17977959204332637417
15274700 242 18261664888388691792
18785283 64 18121798380545982139
19311894 1 18270674407021510214
19930381 70 18268427009516933411
20764821 26 18051401070303234692
22113638 7 18270398424753348790
238 59 17835194121772266551
3027735 51 18199743652854402016
350125 39 18052257598509846031
469060 322 18338533953367023121
6287921 2 17394733221176039117
7226269 152 18339063996151291458

> <PUBCHEM_SHAPE_MULTIPOLES>
593.53
9.35
5.64
1.8
3.85
3.2
-0.48
-3.91
1.71
-0.2
0.33
-2.53
0.41
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1249.061

> <PUBCHEM_SHAPE_VOLUME>
336.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$