137795652
  -OEChem-07212422533D

 58 61  0     1  0  0  0  0  0999 V2000
   -6.0537   -1.6663   -0.6050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -1.7490    0.2721 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -7.8064    1.0433   -0.8365 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.9126    0.8030   -1.3088 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.9608   -0.3428   -2.9497 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1766    1.4587    2.7584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0484    0.9745   -1.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7700   -0.9749   -3.3497 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1478    1.6053   -0.7096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3030    1.5431   -0.7848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1121   -1.0597   -2.0522 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0612   -0.1162   -2.1364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1518    1.3988    0.7757 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3845    1.3561    0.7012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1402    1.4115    1.5327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6525   -2.4880   -1.7602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2799    1.1749    1.4654 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5445    1.1097    1.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3503   -2.7161   -0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6362    1.1256    0.8989 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8639    1.0179    0.6838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9360   -2.4901    0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3577   -3.1525    0.5629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1661   -0.0878    0.4603 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5951   -0.1677    0.7563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3919    2.2937    0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849    2.1181    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2147   -2.7005    1.5430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0790   -3.3626    1.9134 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -3.1365    2.4035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4518   -0.1333   -0.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8474   -0.2533    0.1478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6774    2.2483    0.2588 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6372    2.0326   -0.6055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2075    1.0348   -0.1796 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3684    0.8471   -0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0786    2.6793   -0.9244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0430    1.2501   -1.2223 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1288    1.0599   -1.3143 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3116    2.6094   -1.0387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8298   -0.7725   -1.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2259   -2.7628   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4341   -3.2026   -2.0548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2568    1.0107    2.5404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5721    0.9337    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1559   -0.0402   -3.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5643   -1.6133   -3.3754 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7304   -2.1507   -0.4667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641   -3.3309    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5778   -0.9983    0.5445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1878   -1.0243    1.2893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9921    3.2469    1.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8354    3.0544   -0.0572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2156   -2.5255    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8639   -3.7010    2.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4241   -3.2994    3.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    3.1683    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0287    2.9004   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  3 35  1  0  0  0  0
  4 36  1  0  0  0  0
  5 12  2  0  0  0  0
  6 15  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 46  1  0  0  0  0
  8 47  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
  9 38  1  0  0  0  0
 10 14  1  0  0  0  0
 10 39  1  0  0  0  0
 10 40  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 41  1  0  0  0  0
 13 15  1  0  0  0  0
 13 17  2  3  0  0  0
 14 15  1  0  0  0  0
 14 18  2  3  0  0  0
 16 19  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 26  1  0  0  0  0
 21 25  2  0  0  0  0
 21 27  1  0  0  0  0
 22 28  1  0  0  0  0
 22 48  1  0  0  0  0
 23 29  2  0  0  0  0
 23 49  1  0  0  0  0
 24 31  1  0  0  0  0
 24 50  1  0  0  0  0
 25 32  1  0  0  0  0
 25 51  1  0  0  0  0
 26 33  2  0  0  0  0
 26 52  1  0  0  0  0
 27 34  2  0  0  0  0
 27 53  1  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 30  1  0  0  0  0
 29 55  1  0  0  0  0
 30 56  1  0  0  0  0
 31 35  2  0  0  0  0
 32 36  2  0  0  0  0
 33 35  1  0  0  0  0
 33 57  1  0  0  0  0
 34 36  1  0  0  0  0
 34 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
137795652

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
51
1 -0.18
10 0.44
11 0.33
12 0.57
13 -0.12
14 -0.12
15 0.54
16 0.14
17 -0.18
18 -0.18
19 -0.14
2 -0.18
20 0.03
21 0.03
22 -0.15
23 -0.15
24 -0.15
25 -0.15
26 -0.15
27 -0.15
28 -0.15
29 -0.15
3 -0.18
30 -0.15
31 0.18
32 0.18
33 -0.15
34 -0.15
35 0.18
36 0.18
4 -0.18
44 0.15
45 0.15
46 0.36
47 0.36
48 0.15
49 0.15
5 -0.57
50 0.15
51 0.15
52 0.15
53 0.15
54 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.57
7 -0.66
8 -0.99
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 5 acceptor
1 6 acceptor
1 8 cation
1 8 donor
6 19 22 23 28 29 30 rings
6 20 24 26 31 33 35 rings
6 21 25 27 32 34 36 rings
6 7 9 10 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
2

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_CONFORMER_ID>
0836984400000001

> <PUBCHEM_MMFF94_ENERGY>
100.2969

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.597

> <PUBCHEM_SHAPE_FINGERPRINT>
10674148 151 18343016706172320968
11007060 377 18340772644940703160
11578080 2 17679849428753753885
11991303 11 18410008883751841471
12156800 1 17826550852255544758
12422481 6 16950285100253745262
1361 2 18113621162309601888
14840074 17 17240482520029536630
15131766 46 17024890392548029636
15849732 13 17603872225242711892
15968369 153 18058718251392891098
18365409 1 18042409195998740867
22121540 332 16009848620298994165
3383291 50 17060620001611689190
3411729 13 18268431235543044193
469060 322 16009306647403604914
5265222 85 18270966876818579516
59755656 215 17704355454986987677
59755656 520 18410289228841014158

> <PUBCHEM_SHAPE_MULTIPOLES>
726.64
16.59
3.65
2.32
5.3
3.34
0.94
-8.36
3.5
-0.67
-1.44
-0.3
0.83
-1.15

> <PUBCHEM_SHAPE_SELFOVERLAP>
1537.689

> <PUBCHEM_SHAPE_VOLUME>
409.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
