60408079
  -OEChem-05062422463D

 49 49  0     0  0  0  0  0  0999 V2000
   -5.6961   -0.7200   -0.1985 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0507    1.9492   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6859   -2.5637    0.2798 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3427    1.8599    0.0958 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3950   -0.5616   -0.8079 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9390   -0.0551    1.2724 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1653   -0.3271    0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6635   -0.0207    0.3312 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3417    0.2268    1.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8224   -0.6688   -0.5003 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1929    0.2727   -1.9939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0498    0.7916    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.5116   -0.0221 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6590    0.2551    0.6278 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0549   -0.8335    0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7434    1.4430   -0.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3278    0.9488    0.0417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0743    1.0295   -0.3233 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3857   -1.2472    0.1007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3954   -0.3156   -0.1409 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1964   -1.1092   -1.4757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6322    2.5841    0.5774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5947   -3.4500    0.5219 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7464    0.0786   -0.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0188   -1.4143    0.1941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8291    1.0590    0.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0260   -0.4840    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6728   -0.2197    2.3516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4806    1.3112    1.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6013   -0.9263    1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9855   -1.3420    0.3488 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2673    0.3042   -0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3679   -1.0996   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1457    0.2841   -2.3100 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7562   -0.1323   -2.8428 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    1.3069   -1.8352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500   -1.5398    0.3167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5041    2.4946   -0.4067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4989   -0.6890    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1201    1.9063   -0.4302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2424   -1.4053   -1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6335   -1.9626   -1.8666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1473   -0.2728   -2.1800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1064    1.8452    1.2310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8739    3.1456    1.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3971    3.2821    0.2262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9166   -3.5006   -0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0746   -3.2076    1.4551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0179   -4.4521    0.6484 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  1  0  0  0  0
  3 23  1  0  0  0  0
  4 12  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 17  2  0  0  0  0
 14 39  1  0  0  0  0
 15 19  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 20  2  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60408079

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.36
10 0.27
11 0.27
12 0.62
13 0.03
14 -0.14
15 -0.15
16 -0.15
17 -0.18
18 0.08
19 0.08
2 -0.36
20 0.08
21 0.28
22 0.28
23 0.28
3 -0.36
30 0.37
37 0.15
38 0.15
39 0.15
4 -0.57
40 0.15
5 -0.81
6 -0.73
8 0.27
9 0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
6 13 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
2

> <PUBCHEM_CONFORMER_ID>
0399C10F0000000B

> <PUBCHEM_MMFF94_ENERGY>
82.4239

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.531

> <PUBCHEM_SHAPE_FINGERPRINT>
10299344 5 18114181913392377864
10638233 991 17095244726762028084
11315181 36 18040716987167517777
11524674 6 17561359591091260270
13288520 33 18412821404821336881
13533116 47 14692569915160763234
13668630 136 17203609298376041494
13685833 64 17203610385456174832
13885169 127 18130506353592354720
13914758 101 15123513558032036665
15042514 8 18191301796847411819
15183329 4 18040151821211379948
15352257 5 18272934912780954822
15510794 2 17917707994956339482
1768 4 14346095135141342804
18927931 339 18410008879815829599
21150785 3 16660644072179265802
21267235 1 18335702780193219339
21623969 137 17060063644950135894
21781055 127 18057628528623589489
220451 1 18040431067078952392
2297311 6 18413387635417927848
2303208 19 17989208183511290074
23035841 295 18408321069358360786
23081809 10 17822563928772416224
23402539 116 18268976727139943447
23522609 53 17895489016189761852
23559900 14 18266450095688606033
3004659 81 18334290985851992216
335352 9 18335976511597492789
4073 2 18260829354151567130
4214541 1 18409158927078184545
4325135 7 17748544836587985150
5265222 85 18337396053706598970
559249 180 18413101745536154929
58902169 19 17603310367329394262
59755656 215 18341892978981301654
636775 8 18041286564388021675

> <PUBCHEM_SHAPE_MULTIPOLES>
439.89
22.41
2.39
1.16
43.88
1.2
0.3
1.83
7.96
-5.36
-0.36
1.4
0.04
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
883.167

> <PUBCHEM_SHAPE_VOLUME>
261.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$