53383451
  -OEChem-04192407463D

 66 69  0     1  0  0  0  0  0999 V2000
   -6.6609   -1.8267    1.4090 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2751   -3.5008    1.3398 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0783   -2.6703   -0.5022 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6480    1.4696    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8722   -4.2643    0.2948 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5203    2.2798   -2.1617 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8506   -3.1197    0.2718 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3597    1.5737    0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2232    2.4876    1.0260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4723    0.1948   -2.4561 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6746   -0.4961   -0.0424 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0731   -0.8172   -0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -1.3911    1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2138   -2.3045   -0.8892 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5052   -2.8678    0.8028 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6147    0.9446    0.3617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1572    0.8918   -0.2503 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1680    2.9421    0.6592 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7456   -4.0715    0.7591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1080    1.3165    0.4824 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1317    3.3661    0.9860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1046    1.2133   -1.7168 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2138    3.8781    0.6982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2685    0.3737    0.5458 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2794   -4.9004    1.9292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3577    4.6994    1.3582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6613    0.2659   -3.8871 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9747    5.2041    1.0668 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6899    5.6152    1.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1193   -0.8776    1.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4996    0.7465    0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5727   -0.2516   -4.6156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9082   -0.5077   -4.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2009   -1.7563    1.2018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5814   -0.1321    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4320   -1.3835    0.6622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5884   -2.3235    0.7246 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0003   -0.7020   -0.8781 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2828   -0.2271   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8409   -0.5514    0.1623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073   -1.2164    1.5022 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862   -1.1433    1.9954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2374   -2.5190   -1.2124 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5456   -2.5890   -1.7108 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7892   -3.1647    0.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2942   -3.4734    1.6858 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2432   -0.1857   -0.1196 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2261    3.6361    0.3951 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0586   -5.6202    2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0931   -4.2595    2.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3782   -5.4591    1.6631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7355   -0.6680   -1.9884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3590    5.0288    1.6266 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    1.3192   -4.1577 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7935    5.9178    1.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5029    6.6455    1.6856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1701   -1.1788    1.5776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6274    1.7171   -0.4659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4452   -0.1818   -5.7008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4609    0.3284   -4.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7734   -1.2983   -4.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0827   -0.4293   -5.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7926   -0.1179   -3.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8198   -1.5697   -4.0400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0642   -2.7254    1.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5363    0.1666   -0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 16  2  0  0  0  0
  5 19  2  0  0  0  0
  6 22  2  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 27  1  0  0  0  0
 10 52  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 15  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 17 20  1  0  0  0  0
 17 22  1  0  0  0  0
 17 47  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  2  0  0  0  0
 19 25  1  0  0  0  0
 20 24  1  0  0  0  0
 21 26  2  0  0  0  0
 23 28  1  0  0  0  0
 23 48  1  0  0  0  0
 24 30  2  0  0  0  0
 24 31  1  0  0  0  0
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 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 29  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  1  0  0  0  0
 27 33  1  0  0  0  0
 27 54  1  0  0  0  0
 28 29  2  0  0  0  0
 28 55  1  0  0  0  0
 29 56  1  0  0  0  0
 30 34  1  0  0  0  0
 30 57  1  0  0  0  0
 31 35  2  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 32 60  1  0  0  0  0
 32 61  1  0  0  0  0
 33 62  1  0  0  0  0
 33 63  1  0  0  0  0
 33 64  1  0  0  0  0
 34 36  2  0  0  0  0
 34 65  1  0  0  0  0
 35 36  1  0  0  0  0
 35 66  1  0  0  0  0
 36 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53383451

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
42
1 -0.34
10 -0.73
11 0.06
14 0.3
15 0.3
16 0.57
17 0.42
18 0.12
19 0.57
2 -0.34
20 0.3
21 0.18
22 0.57
23 -0.15
24 0.09
25 0.06
26 -0.15
27 0.3
28 -0.15
29 -0.15
3 -0.34
30 -0.15
31 -0.15
34 -0.15
35 -0.15
36 -0.14
37 1.16
4 -0.57
48 0.15
5 -0.57
52 0.37
53 0.15
55 0.15
56 0.15
57 0.15
58 0.15
6 -0.57
65 0.15
66 0.15
7 -0.66
8 -0.48
9 -0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 10 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 9 acceptor
3 27 32 33 hydrophobe
6 18 21 23 26 28 29 rings
6 24 30 31 34 35 36 rings
6 7 11 12 13 14 15 rings
6 8 9 17 18 20 21 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
5

> <PUBCHEM_CONFORMER_ID>
032E911B00000001

> <PUBCHEM_MMFF94_ENERGY>
105.1774

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.777

> <PUBCHEM_SHAPE_FINGERPRINT>
10305334 12 16683720291542624114
11093857 51 17461738477595860894
11445158 3 17826213371327632076
11578080 2 17460845562485340053
11763715 3 18193586422093437056
12107183 9 18200334134429367833
12128747 34 18334565868175320597
12202916 173 17769924685376770469
12422481 6 16988285266113875695
12608794 3 17261561476358374009
12633046 712 18335974290534820749
12969540 37 18335421330543428146
13583140 156 18268983358021459093
13692114 37 17190652902319955904
14856354 85 17837213671809759286
14866123 147 17835242242591041057
14910700 183 18125708244284764056
15400415 2 17547010093193277737
15878777 1 14491007438075145925
17980427 26 17910669087911669253
18681886 176 16269980006335504977
19315092 285 18188789266210628702
19319366 153 17768809019886149729
20775530 9 17968664800124670770
23559900 14 18410567392956992001
23569914 152 17979037581059814559
23845131 108 17260180519817969800
244849 19 18190153828913033277
25222932 49 17623861519183951695
3383291 50 17546729248832681856
4616759 239 17407373869039301546
484985 159 17612868201974943770
497634 4 17827085000717247246
5081480 168 15430334550433651575
5309563 4 18341620304128654770
563151 248 17129866273599397328
57527585 103 17829579818138606568
6058803 2 17756445772616265362
613672 6 18194937708972718154
6697151 62 18270663317341182613
6700243 42 16588578838286750303

> <PUBCHEM_SHAPE_MULTIPOLES>
702.09
10.58
7.51
3.18
4.85
6.58
6.73
-20.64
-5.27
-5.2
-6.1
1.18
-0.77
-0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
1507.458

> <PUBCHEM_SHAPE_VOLUME>
386.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$