68529117
  -OEChem-04262413023D

 51 53  0     0  0  0  0  0  0999 V2000
    1.8026    0.0854   -1.8318 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8222    0.1988   -2.8659 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4247   -0.1747   -2.2249 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3140    0.1787    1.4218 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7609    0.9943   -0.5151 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8779   -1.3893    0.1374 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    1.5003   -0.8527 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4636    2.2085   -0.1929 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103   -1.1719   -0.7240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2827    0.3053    0.6829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8527   -0.1431    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468   -1.5055    0.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2031   -0.9740    0.2712 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8328    0.5622    1.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5478   -1.2639   -0.2339 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2683   -0.8115    0.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5052   -1.8446   -0.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5080    0.1468    1.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2230   -1.6794   -0.3676 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9783   -2.5120    1.2585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9369   -2.8512   -0.1149 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1734   -3.1849    1.0037 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2954    2.3806   -0.5274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2209    0.9447   -0.5848 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    1.7721   -0.1356 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0957    1.8624    1.2519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2860    1.9515   -0.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2876    2.1255    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336    2.2889    1.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8743   -0.6041    0.8624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4174    0.9139    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0578    1.4374    1.7813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3336   -1.8217   -0.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244   -1.6107   -1.8395 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -2.2162   -0.4390 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762    0.7452    1.5673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9996   -2.5544   -0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3922   -2.7805    2.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0082    1.7447   -0.3470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8675   -3.3751   -0.3127 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095   -3.9684    1.6765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    2.8953   -1.4249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6398    2.9443    0.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2029    2.4370   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6924    1.4239    0.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5805    1.4422   -1.4926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5707   -0.0923   -0.6402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1853    1.7510    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3524    1.9253   -1.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3180    2.2045    2.9986 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3886    2.4967    1.6277 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  4 16  2  0  0  0  0
  5 10  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 35  1  0  0  0  0
  7 25  1  0  0  0  0
  7 39  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 12  1  0  0  0  0
  9 17  2  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 20  2  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 19  2  0  0  0  0
 15 33  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 26 28  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 29 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68529117

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
17
93
53
101
11
13
100
64
84
74
87
4
10
92
41
44
91
12
55
71
104
67
50
33
68
85
82
62
46
96
27
59
20
65
7
37
28
31
22
90
25
39
70
69
49
6
95
38
45
15
8
66
88
56
51
47
97
52
72
61
75
99
78
63
9
5
26
89
60
35
30
73
81
94
77
43
102
36
32
34
19
86
40
98
42
23
29
57
103
80
2
16
83
79
18
76
21
3
58
54
24
48
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
43
1 1.45
10 0.41
11 -0.14
12 0.09
13 0.12
14 -0.15
15 -0.15
16 0.54
17 -0.15
18 -0.15
19 -0.15
2 -0.65
20 -0.15
21 -0.15
22 -0.15
23 0.27
24 0.27
25 0.2
26 -0.15
27 0.16
28 -0.15
29 0.16
3 -0.65
32 0.15
33 0.15
34 0.15
35 0.37
36 0.15
37 0.15
38 0.15
39 0.42
4 -0.57
40 0.15
41 0.15
48 0.15
49 0.15
5 -0.81
50 0.15
51 0.15
6 -0.55
7 -0.76
8 -0.62
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 6 donor
1 7 donor
1 8 acceptor
6 11 13 14 15 18 19 rings
6 8 25 26 27 28 29 rings
6 9 12 17 20 21 22 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0415ABDD00000001

> <PUBCHEM_MMFF94_ENERGY>
87.5573

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.765

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18261945254815706492
11961588 58 16200149949734979340
1200032 147 16371878264504644606
12422481 6 17313366942558822148
13150687 139 16773524377727472684
13878862 14 18337935814957470917
14118638 360 18342172319754911711
14251764 30 8718015057075355016
14461889 52 18042131010956313099
14739800 52 18202277026434366760
15183329 4 17418379091221600937
15238133 3 14562797833950624279
15420108 30 18265321980064279274
20511986 3 18272643580336854407
21033648 144 18334572452217754031
21033648 29 17240480283016447879
21403212 168 18342167896085900520
21792934 111 12252173079629276071
21859007 373 17896305923242797021
22149856 69 18042714787727827235
23419403 2 17970327262533789382
23559900 14 17240778237445355571
3004659 81 18272087146044344259
3411729 13 18408599284407570586
4112364 45 17417509403130018336
474 4 18263085581696628450
5104073 3 18409739460907447091
513532 50 18342747316658789718
57359948 33 16342863119047237425
58260988 393 17840863302293491015
5895379 119 16914840041246354792
59755656 215 18413390947159602808

> <PUBCHEM_SHAPE_MULTIPOLES>
563.12
16.4
3.25
1.76
32.94
0.6
-0.71
-10.25
-0.18
-5.11
0.77
-1.8
-0.32
0.91

> <PUBCHEM_SHAPE_SELFOVERLAP>
1194.019

> <PUBCHEM_SHAPE_VOLUME>
314.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$