54664473
  -OEChem-05132423103D

 70 74  0     1  0  0  0  0  0999 V2000
    2.7934   -0.1211   -1.9910 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -0.1299    1.2874 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8951    0.8207   -2.0451 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320    3.6614    0.6063 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1184   -2.3688    0.5263 N   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5344   -0.7997   -1.1117 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -1.6180    0.7733 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5295   -1.8705   -1.7368 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0124   -2.4816   -0.4071 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6900   -1.0417   -1.3311 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2921   -1.9134   -0.2324 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7019   -1.0641   -2.2792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1774   -1.5982   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6471   -0.7883   -2.4885 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629   -3.6105    1.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -1.1186    0.6962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8229   -1.5030    1.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.1228   -1.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    0.2249    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520   -4.0177    2.0680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -0.5653    1.2488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3934    1.1574    0.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4745   -1.0168    1.5850 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5721    0.9576   -0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3581    2.1438    1.2856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8194    1.7323   -0.1104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4557    3.1531    1.4582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4648    3.1539    0.3094 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2519    0.0204    0.8273 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0290    1.3755    1.0721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1963   -0.3708   -0.1218 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7507    2.3394    0.3678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    0.5930   -0.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6952    1.9482   -0.5813 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3036    4.5937   -0.1498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2278   -2.6530   -2.4450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -3.5072   -0.6049 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3818   -0.0696   -0.9192 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8271   -2.7623   -0.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4142   -0.1278   -2.7673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3034   -1.6529   -2.9811 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1761   -0.1599   -3.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9676   -1.7251   -2.9565 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6266   -4.4245    0.5645 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2071   -3.4835    1.9396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5881   -2.0868    1.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0742   -3.2756    2.8400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7425   -4.2220    1.4690 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6230   -4.9497    2.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4085   -0.5349    2.2149 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6970   -2.4338    0.2251 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3898    0.0267   -2.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1440   -1.8180    1.9181 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0189   -0.5851    2.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3051    1.2839   -1.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8318   -0.1066   -0.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5013    2.2533    1.9467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5468    1.7517   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2994    1.2133    0.7292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0183    4.1539    1.5488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9713    2.9420    2.4027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3681    3.6956    0.6115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0434    3.6918   -0.5495 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2931    1.6886    1.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3779   -1.4235   -0.3214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6526    0.2873   -1.5654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2900    2.6434   -1.1637 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3732    4.4994    0.0662 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0881    4.5189   -1.2211 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0005    5.5968    0.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 52  1  0  0  0  0
  2 16  2  0  0  0  0
  3 18  2  0  0  0  0
  4 32  1  0  0  0  0
  4 35  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 18  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  1  0  0  0  0
  7 51  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 36  1  0  0  0  0
  9 13  1  0  0  0  0
  9 37  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
 12 41  1  0  0  0  0
 13 17  2  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 15 20  1  0  0  0  0
 15 44  1  0  0  0  0
 15 45  1  0  0  0  0
 17 21  1  0  0  0  0
 17 46  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  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 26  1  0  0  0  0
 24 55  1  0  0  0  0
 24 56  1  0  0  0  0
 25 27  1  0  0  0  0
 25 57  1  0  0  0  0
 26 28  1  0  0  0  0
 26 58  1  0  0  0  0
 26 59  1  0  0  0  0
 27 28  1  0  0  0  0
 27 60  1  0  0  0  0
 27 61  1  0  0  0  0
 28 62  1  0  0  0  0
 28 63  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 30 32  1  0  0  0  0
 30 64  1  0  0  0  0
 31 33  2  0  0  0  0
 31 65  1  0  0  0  0
 32 34  2  0  0  0  0
 33 34  1  0  0  0  0
 33 66  1  0  0  0  0
 34 67  1  0  0  0  0
 35 68  1  0  0  0  0
 35 69  1  0  0  0  0
 35 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54664473

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
39
1 -0.68
11 0.33
12 0.3
13 -0.03
14 0.28
15 0.27
16 0.57
17 -0.15
18 0.62
19 0.01
2 -0.57
21 -0.15
22 -0.14
23 0.44
24 0.14
25 -0.29
27 0.14
29 -0.14
3 -0.57
30 -0.15
31 -0.15
32 0.08
33 -0.15
34 -0.15
35 0.28
4 -0.36
46 0.15
5 -0.81
50 0.15
51 0.37
52 0.4
57 0.15
6 -0.47
64 0.15
65 0.15
66 0.15
67 0.15
7 -0.73
9 0.41

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 7 donor
5 5 8 9 10 11 rings
5 6 8 9 12 13 rings
6 22 24 25 26 27 28 rings
6 29 30 31 32 33 34 rings
6 6 13 17 18 19 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
03421D1900000001

> <PUBCHEM_MMFF94_ENERGY>
89.9163

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.368

> <PUBCHEM_SHAPE_FINGERPRINT>
10 15 17022905622891408239
10693767 8 10375860875056792476
11497681 19 8502382152867234032
11578821 258 18195807368013210977
11991303 11 17060052709061678215
1200032 147 17702956820746783011
12013929 29 18338241595830147780
12422481 6 16877936140446440814
131258 38 11460719406143948793
1361 4 8574441924221796904
13885169 86 18409728477890073913
14415360 78 18260535758629525021
14565420 104 18188487974070431635
14931854 50 14476957849026719003
15183329 4 15195570104493556878
15320295 40 14189294808433168934
15324884 4 16156217673804755215
15338160 23 18043252542206285834
15357212 105 17969515986151043140
15475509 35 11891337569216742340
15840311 113 18334858299064678204
16096371 109 17969779687851255139
16112460 7 18413389856111763864
18393751 57 18040995120976495395
19315092 285 11097857372170816926
19438510 23 18341336621659813203
19958102 18 13973966514893311548
2026 5 10447660080037653508
20691028 202 18409165554070446880
20775438 99 10662372693233533676
21033648 29 18114455747559141082
21521239 73 13110959816945852182
22122407 14 18411705395644104392
23536364 44 13182745840001726659
27425 322 18413670201480193662
2838139 119 17846770823787182850
3504750 166 8573617315743150726
3552219 110 18267008644076126567
4112364 45 17676785239786297757
4258327 124 18202561792120702325
50009960 94 14130209372649131441
5718773 13 9223225243805723553
57724786 102 18340482283924368286
5911458 16 18272370853982276457
59682541 52 15554448457731652644
70251023 43 9871742499178558434

> <PUBCHEM_SHAPE_MULTIPOLES>
681.86
20.65
4.59
1.97
2.44
2.13
0.72
28.75
-2.77
-1.85
-2.02
0.3
-0.99
-1.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
1471.899

> <PUBCHEM_SHAPE_VOLUME>
376.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$