60159924
  -OEChem-04252410023D

 47 48  0     0  0  0  0  0  0999 V2000
    3.5713    1.4032    2.1507 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.9000   -0.4983   -0.8352 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4137   -0.9869   -1.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9139   -1.1755    0.1585 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6871   -0.8463    0.7032 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5622   -0.4177    0.6413 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762   -2.6032    0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402   -2.8810    0.9893 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9805   -3.3283    0.7938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3822   -3.0897   -1.2717 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -0.2387   -0.3448 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4040    1.1811   -0.3051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4427   -0.7718   -0.1161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    2.0024    0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7048    1.6971   -1.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8914   -0.2378    0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116    3.3400    0.7754 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3090    3.0347   -1.4014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    0.1210    1.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6123    3.8562   -0.3157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2005    0.2989    0.6601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2049   -0.4188   -1.1523 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5141    0.1179   -0.6870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5163   -0.2409   -1.5933 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2680    0.6823    1.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6096   -3.9593    1.0917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3528   -2.4623    1.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3446   -2.4611    0.5392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -4.4021    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7682   -3.0081    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0666   -3.2679    0.1938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4903   -4.1804   -1.2997 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2786   -2.6725   -1.7403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5296   -2.8281   -1.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6702   -0.6267    1.6935 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652    1.0691   -2.2504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -0.2711    1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5400    3.9934    1.6136 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7649    3.4366   -2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6461    0.2607    2.1519 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3040    4.8976   -0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4887   -0.6968   -1.9125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5323    0.2516   -1.0426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7618   -0.3821   -2.6419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7108   -0.2141    2.0736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8657    1.3112    2.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0604    1.2577    1.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 11  2  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 35  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 16 19  1  0  0  0  0
 16 22  2  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 21  2  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 42  1  0  0  0  0
 23 24  2  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60159924

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.18
11 0.54
12 0.09
13 0.69
14 0.18
15 -0.15
16 0.12
17 -0.15
18 -0.15
19 -0.15
2 -0.57
20 -0.15
21 -0.14
22 -0.15
23 -0.15
24 -0.15
25 0.14
3 -0.57
35 0.37
36 0.15
37 0.37
38 0.15
39 0.15
4 -0.36
40 0.15
41 0.15
42 0.15
43 0.15
44 0.15
5 -0.43
6 -0.55
7 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 5 donor
1 6 donor
4 7 8 9 10 hydrophobe
6 12 14 15 17 18 20 rings
6 16 19 21 22 23 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0395F7B400000001

> <PUBCHEM_MMFF94_ENERGY>
83.2059

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.574

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18117867545389724548
12403259 327 16805872000429889584
12633257 1 17749662004071947641
13134695 92 18335699395236867766
13140716 1 18191586565208839888
13583140 156 18333454253219031775
13878862 14 18263348236670474173
15081414 286 18408888408330904972
151778 21 18043263528990987877
15420108 30 18057303159091468146
17818456 19 17559124168515395249
17844677 252 18335987459537272965
1813 80 18126853689881115703
20511986 3 17631718457260913089
21033648 144 18339072787495510045
21033648 29 17676480641027132861
21041028 32 18193271893079818164
21344244 78 18270110206851752227
21641784 216 17826254908166621406
21860390 5 18413112740373215758
22122407 14 18197237888337587385
22149856 69 18127706027185635467
22289505 5 18260544472527182405
23558518 356 18050563251191637662
23559900 14 18334299760085199187
283562 15 17902799561908236938
2838139 119 16126390397760839368
3060560 45 18341896303328154646
4409770 3 16969144735489319278
474 4 18339355395953332657
49207404 50 17970923386318369153
57527573 199 17701532038218906856
5895379 119 15769232560616991001
633830 44 18271250537901677141
6443956 14 18336547114486153812
6823239 73 16588319275720786159
9777508 108 17971485236618589163

> <PUBCHEM_SHAPE_MULTIPOLES>
489.68
10.59
4.19
1.65
20.77
0.57
-0.14
1.1
-2.56
-6.98
0.09
0.22
0.35
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
1026.043

> <PUBCHEM_SHAPE_VOLUME>
277.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$