60167843
  -OEChem-04232413413D

 61 64  0     0  0  0  0  0  0999 V2000
   -2.6025    4.1218    1.4007 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3916    0.4591   -0.4400 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1334    2.8980   -0.5727 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2028   -1.0058    1.4414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    1.0127   -0.4751 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3823    0.9833    1.0808 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6983    1.3644   -0.9978 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5873    2.0673    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764    0.7335   -2.0831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6255    1.1145    0.6252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6095   -0.2187   -1.4828 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3038    2.3412   -1.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6673   -0.0455   -0.1602 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6485   -0.0990   -1.1441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9919   -0.5071    1.1051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2273    2.2440   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9064   -0.6056   -0.8366 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1310   -1.0421    0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    2.9011    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6154    0.4487    0.1115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4905   -1.9196    1.3955 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9808   -0.8666   -0.3456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4538   -2.0097    0.2553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0109    2.2155    1.4860 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4697   -1.5916    0.8238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1195   -2.5290    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439   -2.5595    2.6810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8233   -3.2733   -0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8774   -0.9871   -1.4072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7200   -3.3939   -1.2672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2469   -2.2507   -1.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1561    0.5565   -0.4881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9915    2.4781    0.8556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1050    2.9122   -0.4406 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0955    1.5212   -2.6447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9535    0.1860   -2.8005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1246    0.3590    1.2435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2858    1.7006    1.2766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2451   -0.5867   -2.2964 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1077   -1.0921   -1.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    1.8547   -2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2289    3.1603   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8338    3.7640   -0.1374 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4553    0.2609   -2.1511 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2786   -0.5124    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6809   -0.6499   -1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2843   -0.8767    1.6577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6246    2.6514    2.2669 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2463   -0.8357    0.6699 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4973   -1.8945    1.8757 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6996   -2.4707    0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1795   -3.6085    0.8778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4110   -2.3652    1.8719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7020   -2.0649    0.1518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865   -3.6403    2.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0096   -2.1175    2.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3555   -2.3968    3.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4276   -4.1795    0.2447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2980   -0.1066   -1.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080   -4.3776   -1.6262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9450   -2.3447   -2.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3 12  1  0  0  0  0
  3 16  1  0  0  0  0
  3 43  1  0  0  0  0
  4 15  1  0  0  0  0
  4 18  2  0  0  0  0
  5 16  2  0  0  0  0
  5 20  1  0  0  0  0
  6 20  2  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 32  1  0  0  0  0
  8 10  1  0  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  9 11  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 12 41  1  0  0  0  0
 12 42  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 14 17  2  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  1  0  0  0  0
 17 46  1  0  0  0  0
 18 25  1  0  0  0  0
 19 24  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 26  1  0  0  0  0
 21 27  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 29  2  0  0  0  0
 23 28  2  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
 27 56  1  0  0  0  0
 27 57  1  0  0  0  0
 28 30  1  0  0  0  0
 28 58  1  0  0  0  0
 29 31  1  0  0  0  0
 29 59  1  0  0  0  0
 30 31  2  0  0  0  0
 30 60  1  0  0  0  0
 31 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60167843

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
34
1 -0.19
10 0.37
11 0.37
12 0.37
13 0.1
14 -0.15
15 0.16
16 0.41
17 -0.15
18 0.17
19 0.19
2 -0.84
20 0.62
21 0.14
23 -0.14
24 0.16
25 0.14
28 -0.15
29 -0.15
3 -0.87
30 -0.15
31 -0.15
4 -0.62
43 0.4
44 0.15
45 0.15
46 0.15
48 0.15
5 -0.62
58 0.15
59 0.15
6 -0.62
60 0.15
61 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 cation
1 3 donor
1 4 acceptor
3 21 26 27 hydrophobe
3 3 5 16 cation
3 5 6 20 cation
6 2 7 8 9 10 11 rings
6 22 23 28 29 30 31 rings
6 4 13 14 15 17 18 rings
6 5 6 16 19 20 24 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
039616A300000001

> <PUBCHEM_MMFF94_ENERGY>
104.1248

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.887

> <PUBCHEM_SHAPE_FINGERPRINT>
10483366 6 18042946750216294733
11135609 149 17410746462185424279
11135926 11 14779823794491642024
11475781 23 11963384142780064758
11513181 2 18269837510752446598
12166972 35 17750793436160749727
12838863 1 18341320202111604999
12988421 55 17766288570090477489
13726171 33 11710940168098919959
13782708 43 18131353012422399966
14068700 675 18340481270185226301
14659021 117 18413387635734062057
14844126 61 18272371975601061207
14856354 85 18272374122990446180
15183329 4 17894346679706581330
15250474 111 18334012774934206410
15320295 40 18268127907709942119
15348495 7 18060414699646595224
17324776 126 17984121919557279510
17627616 140 17677880241324087802
17913733 40 16271929281700714758
19315092 285 16557618832546765103
20775438 99 16756602030261402639
22393880 68 12829498064497990580
23522609 53 18118432617051942252
23559900 14 18116991289659973237
3383291 50 18343311358014139971
397830 11 18130211736685664128
4403749 210 17989193842452114428
4616759 239 17702938111958639976
484985 159 18412537717883624519
49967989 163 18188792633782018998
508706 21 18342472442667524430
5364581 5 18060132176555764552
57035037 87 14476969961615007971
57527585 103 17678201419606216723
6009941 240 17702944726029368944
6034566 193 9366530062311912835
6691757 9 18201444619614467625

> <PUBCHEM_SHAPE_MULTIPOLES>
605.79
17.8
4.18
1.94
37.53
1.07
0.16
-12.88
0.91
-7.18
0.99
-1.31
-0.51
-2.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
1300.377

> <PUBCHEM_SHAPE_VOLUME>
334.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$