15462739
  -OEChem-04262423503D

 76 80  0     1  0  0  0  0  0999 V2000
   -0.1287    5.4053   -3.4066 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.8576    7.7500   -1.4073 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3178   -5.7156   -1.3810 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -8.0912   -3.2126   -1.0908 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6224    2.3834    2.1906 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4908   -0.2339   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5271   -1.5444    0.2157 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5383    0.5451    0.0241 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256    0.8626    1.1315 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4180   -2.5501   -0.3599 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0418   -3.9404    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -2.2087   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757   -0.2023   -0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1252   -1.8519   -0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    0.8533    0.3332 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1903   -0.7964    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0004   -5.0096   -0.3571 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8307   -3.2802   -0.5460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7505    2.3345    0.7537 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4527   -4.6680   -0.0362 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6470    1.5513    0.5978 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2087    1.2749    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2238    2.0226    0.3943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.7065    0.1884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5478    0.9591    2.5787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    1.2305    2.8912 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4034    3.9329   -1.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0774    4.7115    1.0529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3561   -0.1811    0.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8924   -1.3042    1.3095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0358    5.1771   -1.6953 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4451    5.9556    0.5407 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    6.1884   -0.8334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5033   -2.3690    0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8536   -2.3009    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7171   -3.4212   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2858   -4.4129   -0.8079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4223   -3.2926   -0.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6383   -4.3486   -1.1424 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3130   -2.5588   -1.4550 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0473   -3.9529    1.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0465   -4.2537   -0.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1999   -1.2742   -0.4927 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0058   -2.1014    1.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8414   -0.1512   -1.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8760    0.1005    0.0556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8061   -2.7954    0.3592 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9624   -1.9225   -1.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0971    0.9132    1.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2072    1.8296   -0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2272   -0.8440    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879   -1.0992    0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8812   -5.1099   -1.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7453   -5.9804    0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8551   -3.0419   -0.2377 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8190   -3.2796   -1.6430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660    2.5317    0.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7405    1.5697    1.6908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6056   -4.7113    1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1153   -5.4180   -0.4823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280    0.3006    0.5369 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1398    1.2292   -0.9172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8692    2.8631    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3523    1.8757   -0.6832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    1.7990    2.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8843    0.0666    3.1075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9712    1.4297    3.9616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4557    0.3667    2.6602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7365    3.1510   -1.8605 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1382    4.5728    2.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6395   -0.9090    2.0078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0772   -1.7372    1.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7740    6.7325    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4623   -1.4754    0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6620   -3.4680    0.2514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0818   -5.1220   -1.7658 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 31  1  0  0  0  0
  2 33  1  0  0  0  0
  3 37  1  0  0  0  0
  4 38  1  0  0  0  0
  5 19  1  0  0  0  0
  5 26  1  0  0  0  0
  6 29  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 21  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 40  1  0  0  0  0
 11 17  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 18  1  0  0  0  0
 12 43  1  0  0  0  0
 12 44  1  0  0  0  0
 13 15  1  0  0  0  0
 13 45  1  0  0  0  0
 13 46  1  0  0  0  0
 14 16  1  0  0  0  0
 14 47  1  0  0  0  0
 14 48  1  0  0  0  0
 15 49  1  0  0  0  0
 15 50  1  0  0  0  0
 16 51  1  0  0  0  0
 16 52  1  0  0  0  0
 17 20  1  0  0  0  0
 17 53  1  0  0  0  0
 17 54  1  0  0  0  0
 18 20  1  0  0  0  0
 18 55  1  0  0  0  0
 18 56  1  0  0  0  0
 19 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
 21 22  1  0  0  0  0
 21 57  1  0  0  0  0
 21 58  1  0  0  0  0
 22 61  1  0  0  0  0
 22 62  1  0  0  0  0
 23 63  1  0  0  0  0
 23 64  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 25 26  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 31  1  0  0  0  0
 27 69  1  0  0  0  0
 28 32  2  0  0  0  0
 28 70  1  0  0  0  0
 29 30  1  0  0  0  0
 30 34  1  0  0  0  0
 30 71  1  0  0  0  0
 30 72  1  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
 32 73  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 38  1  0  0  0  0
 35 74  1  0  0  0  0
 36 37  2  0  0  0  0
 36 75  1  0  0  0  0
 37 39  1  0  0  0  0
 38 39  2  0  0  0  0
 39 76  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
15462739

> <PUBCHEM_CONFORMER_RMSD>
1.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
33
45
77
76
46
85
52
119
137
53
91
100
41
126
138
113
70
21
105
82
38
74
112
129
58
87
101
13
123
20
14
69
92
128
25
64
89
78
63
7
116
118
30
108
121
95
80
73
99
115
125
90
117
94
8
67
134
124
111
107
106
66
135
61
15
120
93
142
109
84
50
49
2
34
72
9
32
57
55
139
40
62
143
26
103
43
130
86
16
122
36
27
114
4
132
59
28
79
75
88
54
71
127
68
17
19
60
10
39
81
65
29
131
3
97
37
35
141
23
133
51
140
12
11
42
98
6
96
136
47
102
144
104
5
48
24
18
56
22
110
83
31
44

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.18
10 0.27
13 0.27
14 0.27
15 0.27
16 0.27
19 0.42
2 -0.18
21 0.27
23 0.3
24 -0.14
25 0.3
26 0.28
27 -0.15
28 -0.15
29 0.57
3 -0.18
30 0.2
31 0.18
32 -0.15
33 0.18
34 -0.14
35 -0.15
36 -0.15
37 0.18
38 0.18
39 -0.15
4 -0.18
5 -0.56
6 -0.57
69 0.15
7 -0.81
70 0.15
73 0.15
74 0.15
75 0.15
76 0.15
8 -0.81
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 cation
6 10 11 12 17 18 20 rings
6 24 27 28 31 32 33 rings
6 34 35 36 37 38 39 rings
6 5 9 19 23 25 26 rings
6 7 8 13 14 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00EBF15300000001

> <PUBCHEM_MMFF94_ENERGY>
92.9161

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.676

> <PUBCHEM_SHAPE_FINGERPRINT>
10319688 140 18050288373326111937
10319688 45 18339645529684358418
10319688 77 18409171008425295825
10622 236 18270686471299203851
11069576 57 17979915239718290693
11093857 51 17690842684804389152
11136131 41 17692237952096000802
11763715 3 18263949703568878540
12522641 68 17325486601908935900
13690498 29 18118412739647059048
14068700 675 18202288026141303099
15400415 2 17259060693822772464
15664458 157 17471286258456557717
15803439 3 17177131722265026661
16989713 51 18266748978832717374
19319366 153 17479174618872205741
21779490 112 16462777377031475518
25019877 29 17543366955366300157
4017518 198 17183910168885168316
4046055 25 18410856572529979212
44426699 300 18271508841245399287
504843 32 17762334713464497428
6057620 51 18337115657394531222
6058803 2 18055377948723152241
6636735 143 17546132257976359938
6677587 24 16964317308899035861
7970288 3 18341893025714615834

> <PUBCHEM_SHAPE_MULTIPOLES>
783.4
17.19
13.26
1.95
4.56
16.96
0.03
-46.31
-4.34
6.52
-8.25
-1.6
2.94
-2.62

> <PUBCHEM_SHAPE_SELFOVERLAP>
1625.33

> <PUBCHEM_SHAPE_VOLUME>
449.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$