46861532
  -OEChem-04182423473D

 61 65  0     0  0  0  0  0  0999 V2000
    1.3261    4.1256    2.2785 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2175    0.5211   -0.2953 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2731   -1.0715   -1.8042 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6879   -1.0697    0.5207 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2673    0.9462   -1.1347 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8500   -0.2769   -0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9121   -0.4939   -1.7215 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6778   -1.4017   -1.1260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0223   -1.3615    0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1922   -0.5004    1.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4538   -2.4495   -0.0760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0880   -0.0038    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3433   -1.9204   -1.1997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5349   -1.1416   -0.6548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421   -0.5138    0.3030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4358   -0.5610    0.1013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2638   -1.2533    0.4065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3735    0.6335   -0.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    0.4440   -0.7227 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.7508   -0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    1.1361   -1.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3925    2.4190   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3950    0.1015   -1.4407 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7874    0.7149   -1.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1402    3.2081   -0.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8985   -1.0385    0.2037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0799   -1.7522    0.0556 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1093    4.1829    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    3.0768    1.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0530   -1.1669    1.3038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -2.6590    1.0528 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0977    4.7592    1.2677 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4511   -2.0747    2.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6355   -2.8078    2.1702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6061   -1.8531    1.7998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8060   -1.0994    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8289    0.3584    1.9677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5815   -2.9497   -0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0109   -3.2188    0.4744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5867    0.7671   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9734    0.4786    0.6871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7014   -2.7597   -1.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7570   -1.2769   -1.8665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1245   -0.7388   -1.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1920   -1.8205   -0.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6399   -1.9480    1.0327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2982   -2.1820    0.9704 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2377    1.2195   -0.8963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8633   -1.3020    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1573    2.0471   -1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7215    2.7080   -2.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3891    2.6688   -1.7420 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0902    1.1127   -2.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8466    1.4902   -0.5702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    4.4555   -0.7636 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7114    2.4173    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1387   -0.5939    1.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850   -3.2321    0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5730    5.5225    1.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8270   -2.2110    3.1712 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9165   -3.5048    2.9556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3 23  2  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  4 46  1  0  0  0  0
  5 19  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  2  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 13  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 14  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 14 45  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  2  0  0  0  0
 18 48  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 25  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 24  1  0  0  0  0
 24 53  1  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 29  2  0  0  0  0
 26 27  1  0  0  0  0
 26 30  2  0  0  0  0
 27 31  2  0  0  0  0
 28 32  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 33  1  0  0  0  0
 30 57  1  0  0  0  0
 31 34  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 34  2  0  0  0  0
 33 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46861532

> <PUBCHEM_CONFORMER_RMSD>
1.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
41
1 -0.08
15 0.57
16 0.12
17 -0.15
18 -0.15
19 0.12
2 -0.57
20 -0.15
21 -0.15
22 0.48
23 0.57
24 0.32
25 -0.18
26 -0.15
27 0.23
28 -0.15
29 -0.11
3 -0.57
30 -0.15
31 -0.15
32 -0.11
33 -0.15
34 -0.15
4 -0.55
46 0.37
47 0.15
48 0.15
49 0.15
5 -0.48
50 0.15
55 0.15
56 0.15
57 0.15
58 0.15
59 0.15
6 0.31
60 0.15
61 0.15
7 -0.42
8 -0.23
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 2 acceptor
1 3 acceptor
1 4 donor
5 1 25 28 29 32 rings
5 6 7 8 26 27 rings
6 16 17 18 19 20 21 rings
6 26 27 30 31 33 34 rings
6 9 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_CONFORMER_ID>
02CB0CDC00000001

> <PUBCHEM_MMFF94_ENERGY>
90.2784

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.703

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 14620792708724253583
11136131 41 17982729981033886673
11297750 10 18335692845465560917
11411753 29 17773878602879312770
11456790 92 18338251396992256937
117089 54 18047195142703417490
12047536 79 18059846272913858096
12166972 35 18113623386606802044
12539745 222 17630898097602084122
12608794 3 17988910211343559423
12758862 65 18413393155057610602
12788726 201 18338243652939043296
13383668 262 14996846644921508491
13533116 47 17821730541945313646
13560911 23 18201167598502356385
13782708 43 18187643635324072655
14068700 675 18273217495632160481
14400156 413 18113892818554010789
15021287 119 18060700620061695813
15183329 4 18187367636425753279
15347590 135 18409719678752129912
15927050 60 17906176505428924094
16993427 108 18336253544924138522
19301679 30 18269276751421821486
21033648 29 16773515464820526833
21344244 78 17489872652267714249
21639891 77 18338790096732870089
21703447 108 17763181736433852274
21716022 299 13047034185385617392
21792965 20 18118092897590154929
23522609 53 17898322474254142261
23559900 14 17676773192750704395
23569943 247 18114458986197299379
27425 322 12180425607324839050
345986 75 18261384504322884032
397830 11 15338829919794452735
4112364 45 15051440669779027000
439807 62 17603868879642711807
5219985 9 18408885118253807832
57527293 21 17559934637797808614
6086070 43 18411130326005343889
6697151 62 18340758343253280533
9962374 69 18201153373539504095

> <PUBCHEM_SHAPE_MULTIPOLES>
666.91
21.37
4.71
1.88
32.51
7.27
-0.47
-23.95
-1.41
-4.56
-2.85
-2.55
0.08
-1.58

> <PUBCHEM_SHAPE_SELFOVERLAP>
1432.879

> <PUBCHEM_SHAPE_VOLUME>
368.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$