60067815
  -OEChem-04182419183D

 65 67  0     1  0  0  0  0  0999 V2000
    2.1193    0.5256   -0.1866 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7327    0.6768   -1.2341 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9954    2.1311   -1.8292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1951   -0.9052   -1.9366 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9787   -1.6153   -0.4543 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1954   -1.1080    0.4352 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7675   -0.4740   -1.1377 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9666   -2.2955    1.0824 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8964   -2.5412    0.3386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1405   -0.1592   -0.3104 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0207   -1.0072   -1.8379 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9630   -1.7806   -0.8992 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2236   -2.5989    0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0133   -3.2953    1.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2807   -3.3821    1.3495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2032    0.3985    0.6259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9224   -3.0262    0.1339 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9695   -0.8599   -0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1303    1.3628   -0.1112 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2008    1.8055   -0.6661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5921    2.7818    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1968    1.9869    0.7817 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5442    2.7642    1.5913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9599    2.3505    1.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7396    4.1980   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2979    1.0159    1.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8208   -0.1214   -1.0709 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5676    0.0176    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1311    3.1549    1.1724 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5515   -2.2290   -1.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2504   -0.5350    1.2635 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1166   -0.0486   -1.9124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5546   -1.9070    1.9234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5841    0.6816   -0.7315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5918   -0.6730   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6998   -1.6858   -2.6401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5661   -0.1900   -2.3244 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5422   -2.4708   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360   -3.2774    0.7175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4068   -3.9726    2.4382 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9019   -4.1175    1.8538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7317    0.9077    1.4732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8059   -0.4131    1.0416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3824   -3.8870    0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7429   -2.3852   -0.1992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055   -3.4034   -0.7548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5120   -0.3229    0.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4070   -0.1387   -0.9009 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7922   -1.4496    0.2178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5284    2.1754   -0.5351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6304    2.8676    0.2930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7550    2.3211    1.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    3.4321    2.4004 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4943    1.7580    2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3794    3.1273    1.6609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8734    1.4457    1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806    2.1613    0.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768    4.9276    0.6488 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5426    4.2344   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    4.5285   -0.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8971    1.1382    1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3805   -0.6737    0.3814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059    2.5989    0.2985 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0771    4.2213    0.9323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5681    2.9718    1.9941 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 20  1  0  0  0  0
  2 19  1  0  0  0  0
  2 27  1  0  0  0  0
  3 20  2  0  0  0  0
  4 27  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 32  1  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 13  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  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 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 22  1  0  0  0  0
 19 50  1  0  0  0  0
 20 21  1  0  0  0  0
 21 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 29  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 24 57  1  0  0  0  0
 25 58  1  0  0  0  0
 25 59  1  0  0  0  0
 25 60  1  0  0  0  0
 26 28  2  0  0  0  0
 26 61  1  0  0  0  0
 27 28  1  0  0  0  0
 28 62  1  0  0  0  0
 29 63  1  0  0  0  0
 29 64  1  0  0  0  0
 29 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60067815

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
24
1 -0.43
12 0.14
13 -0.29
14 -0.29
15 -0.15
19 0.28
2 -0.43
20 0.66
21 0.06
22 0.14
26 -0.29
27 0.71
28 -0.14
3 -0.57
39 0.15
4 -0.57
40 0.15
41 0.15
5 0.14
61 0.15
62 0.15
7 0.28
8 0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 29 hydrophobe
1 3 acceptor
1 4 acceptor
3 21 24 25 hydrophobe
6 2 19 22 26 27 28 rings
6 5 6 8 9 14 15 rings
6 5 7 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
03948FE700000005

> <PUBCHEM_MMFF94_ENERGY>
60.1663

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

> <PUBCHEM_SHAPE_FINGERPRINT>
10930396 42 18189876683959150266
1100329 8 18409736149149817282
11646440 116 18339090272217935082
12156800 1 15835874153918949754
12166972 35 18042416729181051630
12633257 1 18116128104845228280
12788726 201 17910970040686087648
13009979 54 17398104959250326178
13140716 1 18336272331105348586
14068700 675 18129662981240297360
14251764 38 18267866257863814705
14787075 74 18337675205105853318
14849402 71 18410299124894400916
14931854 50 18337965475985546132
14955137 171 18123481479360939347
15775530 1 18193293003039854426
18681886 176 18060412482836880367
20764821 26 18337680826811900921
20775438 99 18055327366534844879
21033648 29 17603579708516961621
22122407 14 18124898772067824017
23558518 356 18191871342868162710
23559900 14 18410858806314068734
238 59 18200315553503720661
283562 15 17685503048745738122
3178227 256 18189918447313891931
3298306 158 18054789748097463968
3380486 145 17037552518065573178
350125 39 18189914156272765266
474 4 18338509858706052205
484989 97 18262813985213920179
5895379 119 16629138554370540889
6669772 16 18337382850459958770
7471813 234 18270396062325871220
9981440 41 17767671021151139584

> <PUBCHEM_SHAPE_MULTIPOLES>
573.33
10.02
4.98
1.57
12.38
1.43
0.24
2.01
2.28
-4.58
-2.09
0.11
-0.16
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
1188.875

> <PUBCHEM_SHAPE_VOLUME>
323.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$