68106786
  -OEChem-04242416373D

 45 47  0     0  0  0  0  0  0999 V2000
    4.8750    1.0355   -2.0876 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6739   -1.4734    1.6060 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9704    1.2867    1.5253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7382    1.9462   -0.7063 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487   -0.1174   -0.3948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2739   -2.0433   -1.1503 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7434   -0.8026   -0.2322 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    1.7333    0.0155 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3574   -0.8064   -1.6501 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1216   -0.3143   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6016   -2.1365    0.3477 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5255    0.5924   -2.2366 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2474    1.0732   -0.7094 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1439   -2.4332    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6380   -0.6783    1.2165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6501   -0.4631    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4917    0.9261    0.4187 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5774   -1.2651    0.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7874    0.7083    1.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2776    1.5152    0.7767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9377   -1.0417    0.0737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9538   -0.2550   -0.3081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8021    1.2307   -0.3543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2061   -0.9268   -0.6722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0410    2.7096    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3118   -1.1032   -1.7785 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9823   -1.5116   -2.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8217   -1.0021   -0.5788 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3948   -0.2493    0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1471   -2.1747    1.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0278   -2.9148   -0.2971 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2968    0.5780   -3.3070 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8486    1.3137   -1.7624 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6300    1.8112   -0.1836 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2866    1.4129   -0.6551 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -3.4180    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5351   -2.4751   -0.2490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6921   -2.3460    0.9015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2223    2.5973    0.7245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0291   -2.1228    0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4304    2.7397   -0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9131    3.0704    0.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3449    3.1834    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0503    2.9967    1.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1081   -0.5307   -0.6247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 19  1  0  0  0  0
  3 25  1  0  0  0  0
  4 23  2  0  0  0  0
  5 24  1  0  0  0  0
  5 45  1  0  0  0  0
  6 24  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 41  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 20 39  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68106786

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.56
10 0.27
11 0.27
12 0.28
13 0.28
14 0.28
15 0.08
16 0.03
17 0.12
18 -0.15
19 0.08
2 -0.36
20 -0.15
21 -0.18
22 0.03
23 0.62
24 0.71
25 0.28
3 -0.36
38 0.15
39 0.15
4 -0.57
40 0.15
41 0.37
45 0.5
5 -0.65
6 -0.57
7 -0.81
8 -0.55
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 8 donor
3 5 6 24 anion
6 1 7 9 10 12 13 rings
6 15 16 17 18 19 20 rings
6 8 16 17 21 22 23 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
4

> <PUBCHEM_CONFORMER_ID>
040F3A2200000002

> <PUBCHEM_MMFF94_ENERGY>
78.3924

> <PUBCHEM_FEATURE_SELFOVERLAP>
60.996

> <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 17201908448577970543
11128504 68 18040999527206583591
11370993 70 18040726895926147110
11796584 16 17131830984649988863
11961588 58 17603866757881115666
12166972 35 18115303372466885122
12670546 177 18335139752345071063
12892183 10 10590883576608542974
13103583 49 11455892451028511493
13617811 41 18040991882618607773
14251764 30 11527407969525099660
14420673 8 10303552597100984156
14767858 380 18261672666252912215
14790565 3 17550395033854457945
15183329 4 18060706074401337185
17492 54 18270132317733774910
17959699 21 17968098577495222884
1813 80 15267340704421429618
19319366 153 18187357723114311379
20567600 75 14836126512041909841
20645477 70 17632296834546710912
20715895 44 17894912876311938604
20775530 9 15050353098450555844
212916 134 12324243879657456339
21475661 188 14635160074429739566
23522609 53 18267889219535095641
23559900 14 18130216095159240249
2838139 119 16877663461272420372
3004659 81 18264205821000696418
3117164 225 10375866377157805599
3737641 26 13901087521519336588
46194498 28 17988643059550432732
474 4 17240210936689751118
6669772 16 18128526271059013248
67856867 119 18187920626291967138
6823239 73 18130496522237894347
7237137 82 18409444757431301805
8509985 295 7997965765184899990
9709674 26 18338221778596966459

> <PUBCHEM_SHAPE_MULTIPOLES>
469.31
12.54
2.41
1.65
7.23
0.19
0.48
-0.91
7.01
-0.45
-0.62
-1.93
0.26
-0.65

> <PUBCHEM_SHAPE_SELFOVERLAP>
1003.578

> <PUBCHEM_SHAPE_VOLUME>
259.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$