69951209
  -OEChem-04252406593D

 70 73  0     0  0  0  0  0  0999 V2000
    1.7386    3.4424    1.2881 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9752   -0.8641    0.2028 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7061    1.4869   -0.6499 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2128   -0.0505    1.6079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6686    0.5024   -0.4574 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4286   -1.9478   -1.6584 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5910   -0.8105   -1.3316 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8896   -2.5582    0.1718 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2246   -3.1671    2.0113 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8773   -0.0041   -1.4000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6746   -0.9692   -0.4755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9509    0.7772   -2.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7270   -0.2500    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9726    1.4757   -1.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0409   -0.8628   -2.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8934    0.9335   -0.6684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6755    1.1665    0.3693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    1.8310   -1.3973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7844    0.8837    0.7214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -3.2748   -1.7188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6893    0.1437    0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7406   -1.7642   -0.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7763    2.6785   -0.7366 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1049    1.7310    1.3822 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8852    2.6284    0.6532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3332    0.4486    2.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3142   -0.6237    2.6299 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7125   -0.6310   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226   -2.3523    0.8694 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.4011    0.5312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6488    0.3315   -0.9821 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1570   -1.2046    1.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8207    0.5329   -0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0754   -0.2358    0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5282    2.7999   -0.1221 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3533   -0.8219    1.2338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2110   -1.7066   -1.0893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0340   -1.5357    0.2087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4862    1.5232   -2.8663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4933    0.0888   -2.8743 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2666   -1.0258    0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2916    0.4105    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4816    2.2488   -0.7019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982    1.9843   -1.9533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3040   -0.2926   -2.9527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7039   -1.2775   -3.1469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2487    1.8991   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2253    1.6905    1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1840    1.8998   -2.4788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2998    0.1648    1.3434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3296   -4.0074   -2.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3874   -3.6027   -0.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9157   -3.2956   -2.3900 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3837    3.3780   -1.3033 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2034    1.6811    2.4626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8508    1.4101    2.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5380    0.5389    2.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8183   -1.5955    2.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1286   -0.7314    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7509   -0.3673    3.6000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4670    0.9417   -1.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3773   -1.7840    2.1682 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1652   -3.4744    2.2243 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4791   -3.8208    2.2213 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3093    3.4440   -0.5350 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6206    2.7924    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524    3.2015   -0.4136 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1791   -0.5572    1.8996 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6485   -0.5985    0.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1449   -1.8911    1.3420 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 21  2  0  0  0  0
  3 33  1  0  0  0  0
  3 35  1  0  0  0  0
  4 34  1  0  0  0  0
  4 36  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6 15  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  1  0  0  0  0
  7 22  2  0  0  0  0
  7 28  1  0  0  0  0
  8 22  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 63  1  0  0  0  0
  9 64  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  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 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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 47  1  0  0  0  0
 17 48  1  0  0  0  0
 18 23  1  0  0  0  0
 18 49  1  0  0  0  0
 19 24  2  0  0  0  0
 19 50  1  0  0  0  0
 20 51  1  0  0  0  0
 20 52  1  0  0  0  0
 20 53  1  0  0  0  0
 21 26  1  0  0  0  0
 23 25  2  0  0  0  0
 23 54  1  0  0  0  0
 24 25  1  0  0  0  0
 24 55  1  0  0  0  0
 26 27  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 58  1  0  0  0  0
 27 59  1  0  0  0  0
 27 60  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  2  0  0  0  0
 29 30  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  1  0  0  0  0
 31 61  1  0  0  0  0
 32 34  1  0  0  0  0
 32 62  1  0  0  0  0
 33 34  2  0  0  0  0
 35 65  1  0  0  0  0
 35 66  1  0  0  0  0
 35 67  1  0  0  0  0
 36 68  1  0  0  0  0
 36 69  1  0  0  0  0
 36 70  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69951209

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
40
1 -0.19
10 0.14
13 0.27
14 0.27
15 0.37
16 -0.14
17 0.33
18 -0.15
19 -0.15
2 -0.57
20 0.37
21 0.45
22 0.72
23 -0.15
24 -0.15
25 0.19
26 0.06
28 0.31
29 0.41
3 -0.36
31 -0.15
32 -0.15
33 0.08
34 0.08
35 0.28
36 0.28
4 -0.36
49 0.15
5 -0.81
50 0.15
54 0.15
55 0.15
6 -0.84
61 0.15
62 0.15
63 0.4
64 0.4
7 -0.62
8 -0.62
9 -0.9

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 27 hydrophobe
1 3 acceptor
1 4 acceptor
1 5 cation
1 9 donor
4 6 7 8 22 cation
6 16 18 19 23 24 25 rings
6 28 30 31 32 33 34 rings
6 5 10 11 12 13 14 rings
6 7 8 22 28 29 30 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
9

> <PUBCHEM_CONFORMER_ID>
042B5EE900000001

> <PUBCHEM_MMFF94_ENERGY>
144.1371

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.857

> <PUBCHEM_SHAPE_FINGERPRINT>
10162869 55 18060419119937640477
10258939 38 17749388135704500617
10290309 65 18264481780838784423
10674148 151 17275111626616021692
10906281 52 17703794764170449012
1100329 8 18270387412821068740
12035758 1 18411982460095245393
12788726 201 17845930723858034864
13140716 1 18197486522933431836
13726171 33 17985829470120893216
13782708 43 16733261227515596835
14020679 6 18335703883826196171
14114211 68 18187945992748093004
14394314 77 18269547411966676216
14790565 3 18272088275325642636
14840074 17 18272932717408899701
14849402 71 18129388249441882449
14955137 171 18060146431329913583
15219462 58 15504586790765229181
15297060 5 17774994696584923986
1601671 61 18059850640989737495
16114785 44 14353458714494049558
17349148 13 10809624758050525836
19319366 153 18334284362759500002
20691752 17 18046314656883801180
20715895 44 17470983914370594364
21033648 29 15769479998168154487
21521721 280 18336833094905014208
22223350 30 18194662973459298882
24771293 8 17417519311213972416
3178227 256 18410863178585637953
350125 39 18270675506500658183
3680242 22 18340758296071781232
392239 28 18335414664917656578
4340502 62 18040720259516119355
70251023 43 18053960450037308966
9689198 14 15698005137203809235

> <PUBCHEM_SHAPE_MULTIPOLES>
691.08
16.96
3.17
2.17
16.44
0.02
-0.08
0.9
-12.98
-2.78
-0.06
2.19
-0.57
-0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
1481.923

> <PUBCHEM_SHAPE_VOLUME>
384.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$