18619538
  -OEChem-05052416523D

 78 81  0     1  0  0  0  0  0999 V2000
    6.0935   -0.3469   -2.8634 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2728    0.0487   -0.9521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493    0.8211    0.7666 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0840    0.7844    0.1128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1906   -1.2748    0.5101 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9471    1.5032    1.8372 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010    4.2133    1.8288 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -2.6657   -0.2013 N   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9428    0.5725   -0.5562 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5197   -1.0096   -0.4106 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0320   -2.3628   -0.8560 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7681   -3.7109    2.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4122   -3.9240    0.5242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8317    0.4663   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9347   -0.8123   -0.9455 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0195    1.1233    0.6496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0111   -0.6174   -1.1742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6799    1.6367    0.1282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6708   -0.0680   -1.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4520   -2.1025   -0.7850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342    0.2219   -0.2966 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5853   -0.6935   -0.9218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6397    0.2676   -0.1645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0822   -2.9238    2.1570 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6356   -2.9002    2.6706 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8967   -5.0576    2.7457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8505    1.7103   -0.2778 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923   -2.9227   -1.2711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0809   -0.1272    0.1046 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7226   -0.1756   -1.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136   -2.3864   -1.9022 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7242   -1.0138   -2.0602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5437    2.2790    0.7908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4393    2.5075   -1.3459 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8255    3.6452    0.7913 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7210    3.8736   -1.3454 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4141    4.4425   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0381    1.3627    2.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7481    5.6158    1.7510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5246   -0.9581    0.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7068   -3.1356   -0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1587   -2.3907   -1.9468 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4511   -4.4557    0.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1047   -4.6381    0.0703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1125    1.2191   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5146   -1.7342   -0.8245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -0.5267   -2.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8415    0.3978    1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5845    1.9515    1.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8207   -1.4545   -0.4894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5731   -1.0268   -2.0224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8345    2.4455   -0.5959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0939    2.0473    0.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -0.8742   -2.1191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8283    0.6965   -2.4288 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4213   -0.0876    0.7478 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959   -1.8843    1.8300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3874   -2.8831    3.2100 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8980   -3.4057    1.6083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6113   -1.8667    2.3165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7741   -2.8521    3.7573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3448   -3.3529    2.4852 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1257   -4.9160    3.8078 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6976   -5.6646    2.3093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9667   -5.6331    2.6782 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447   -4.0058   -1.2237 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8477    0.8965   -1.7001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3823   -3.0563   -2.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9102    2.0885   -2.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4032    4.4930   -2.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9125    0.4141    0.4853 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5980    5.5091   -0.3451 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1229    2.2296    3.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0019    1.2613    2.5870 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3120    0.4652    3.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3928    5.8656    0.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8156    6.1905    1.7505 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2940    5.8974    2.6575 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 10  1  0  0  0  0
  2 21  1  0  0  0  0
  3 23  2  0  0  0  0
  4 29  1  0  0  0  0
  4 71  1  0  0  0  0
  5 29  2  0  0  0  0
  6 33  1  0  0  0  0
  6 38  1  0  0  0  0
  7 35  1  0  0  0  0
  7 39  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 40  1  0  0  0  0
 11 41  1  0  0  0  0
 11 42  1  0  0  0  0
 12 13  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 45  1  0  0  0  0
 15 23  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 16 18  1  0  0  0  0
 16 48  1  0  0  0  0
 16 49  1  0  0  0  0
 17 19  1  0  0  0  0
 17 50  1  0  0  0  0
 17 51  1  0  0  0  0
 18 52  1  0  0  0  0
 18 53  1  0  0  0  0
 19 54  1  0  0  0  0
 19 55  1  0  0  0  0
 20 22  2  0  0  0  0
 20 28  1  0  0  0  0
 21 22  1  0  0  0  0
 21 27  1  0  0  0  0
 21 56  1  0  0  0  0
 22 30  1  0  0  0  0
 24 57  1  0  0  0  0
 24 58  1  0  0  0  0
 24 59  1  0  0  0  0
 25 60  1  0  0  0  0
 25 61  1  0  0  0  0
 25 62  1  0  0  0  0
 26 63  1  0  0  0  0
 26 64  1  0  0  0  0
 26 65  1  0  0  0  0
 27 33  2  0  0  0  0
 27 34  1  0  0  0  0
 28 31  2  0  0  0  0
 28 66  1  0  0  0  0
 30 32  2  0  0  0  0
 30 67  1  0  0  0  0
 31 32  1  0  0  0  0
 31 68  1  0  0  0  0
 33 35  1  0  0  0  0
 34 36  2  0  0  0  0
 34 69  1  0  0  0  0
 35 37  2  0  0  0  0
 36 37  1  0  0  0  0
 36 70  1  0  0  0  0
 37 72  1  0  0  0  0
 38 73  1  0  0  0  0
 38 74  1  0  0  0  0
 38 75  1  0  0  0  0
 39 76  1  0  0  0  0
 39 77  1  0  0  0  0
 39 78  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
18619538

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.18
10 0.28
11 0.37
13 0.37
14 0.06
15 0.06
18 0.3
19 0.3
2 -0.56
20 0.1
21 0.57
22 -0.14
23 0.57
27 -0.14
28 -0.15
29 0.66
3 -0.57
30 -0.15
31 -0.15
32 0.18
33 0.08
34 -0.15
35 0.08
36 -0.15
37 -0.15
38 0.28
39 0.28
4 -0.65
5 -0.57
6 -0.36
66 0.15
67 0.15
68 0.15
69 0.15
7 -0.36
70 0.15
71 0.5
72 0.15
8 -0.84
9 -0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
11.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 cation
3 4 5 29 anion
4 12 24 25 26 hydrophobe
6 20 22 28 30 31 32 rings
6 27 33 34 35 36 37 rings
6 9 14 16 17 18 19 rings
7 2 8 10 11 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
011C1C9200000001

> <PUBCHEM_MMFF94_ENERGY>
143.37

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.045

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17749119889316557926
10305334 12 17613399614753345728
10675989 125 18271241737160941849
11093857 5 17824834579351090283
11115154 58 17987257572078780340
11421498 54 18046631110127164706
12166972 35 17988932124029611365
12293681 160 18265636324736358470
12522641 24 18341899585025897537
12741549 16 16127809640103183066
12788726 201 17544761127587904618
13636023 20 18266184924460017398
14004852 214 16832926257543105129
14068700 675 17631459973112080864
14400156 188 18260822648948859514
14849402 71 18272095993218077029
15001296 14 18343011225514834007
15439362 3 18267872864162710060
15775530 1 17903652013962888022
18681886 176 17918274220957283199
19315092 285 17461159842253263826
19319366 153 18041003895268218286
23559900 14 18342739620098552583
376196 1 17912630599908210348
5776283 40 18267599055823571732
6086070 43 18335430066449464475
9896288 288 17328010488138154080
9962374 69 18130780154042789255
9981440 41 17624125406137202960

> <PUBCHEM_SHAPE_MULTIPOLES>
759.29
15.98
6.61
2.65
51.61
3.42
-1.18
1.53
5.07
-12.07
-5.3
-4.49
-1.2
1.38

> <PUBCHEM_SHAPE_SELFOVERLAP>
1596.764

> <PUBCHEM_SHAPE_VOLUME>
427.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$