68984256
  -OEChem-04262422343D

 52 54  0     0  0  0  0  0  0999 V2000
   -1.8820    3.0443   -0.5972 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8101    1.7867    1.1751 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3604    0.9405   -0.7705 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9497   -3.5009   -0.6713 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5078    1.5717    1.2712 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7487    0.5140    0.0120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7490   -0.5060    1.7920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2295   -1.9890    0.0760 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2410   -1.9847    0.5112 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1614   -1.5766   -0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4500   -3.0970    0.5916 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0395   -3.0505    0.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9172   -2.3068   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4433    0.3652    0.6419 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2400   -0.3404    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5678   -0.1653    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1713    0.2506    0.0882 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2861   -2.1072   -0.6408 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6484    1.4764   -0.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4892   -1.4014   -0.6315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3102   -0.7740    0.7329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3206   -3.9735   -0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5241   -0.0303   -0.1030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4785    2.4214   -0.9269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2033    1.8032   -0.1317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3542    0.9146   -0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8313    2.1405   -1.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6381    2.5976    0.7960 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2920    0.8729   -1.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2860    3.9442    1.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0760    2.1597   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9303   -4.0135    0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5172   -3.0966    1.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3692    0.0761    1.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2654   -3.0677   -1.1494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7170   -2.1175   -0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3593   -1.8307   -1.1209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5301   -4.9316   -0.9857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9478   -0.9789    0.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0944    3.3829   -1.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4079    0.6966   -0.8540 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4780    2.8762   -1.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407    2.4798   -0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6882    2.5389    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    0.0699   -1.5998 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4972    1.0177   -1.9995 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6391    4.7566    0.6947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2445    4.0102    0.5120 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4968    4.0856    2.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4281    2.9670   -0.7549 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8754    2.0431   -0.3727 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5184    2.4581   -2.0663 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 13  1  0  0  0  0
  4 22  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 16  1  0  0  0  0
  6 29  1  0  0  0  0
  7 21  2  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 22  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 34  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 35  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 26  1  0  0  0  0
 23 39  1  0  0  0  0
 24 27  1  0  0  0  0
 24 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 31  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 30 47  1  0  0  0  0
 30 48  1  0  0  0  0
 30 49  1  0  0  0  0
 31 50  1  0  0  0  0
 31 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68984256

> <PUBCHEM_CONFORMER_RMSD>
1

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
56
22
80
85
5
42
44
50
86
68
16
81
23
24
110
58
43
57
97
21
25
87
8
101
94
15
90
83
108
89
59
74
63
99
38
65
106
109
70
4
79
33
40
66
61
77
30
98
62
96
53
37
3
52
71
48
20
49
78
26
27
13
39
75
76
2
36
91
102
28
55
60
31
47
64
19
46
104
51
93
69
12
103
82
95
41
7
14
32
17
105
88
34
92
100
9
72
35
84
18
45
67
107
54
11
10
6
29
73

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
38
1 -0.34
10 0.05
11 0.48
12 0.05
13 0.43
14 0.08
15 -0.15
16 0.08
17 0.09
18 -0.15
19 -0.14
2 -0.34
20 -0.15
21 0.54
22 -0.01
23 -0.15
24 -0.15
25 1.16
26 -0.15
27 -0.15
28 0.28
29 0.28
3 -0.34
34 0.15
35 0.15
36 0.37
37 0.15
38 0.15
39 0.15
4 -0.28
40 0.15
41 0.15
42 0.15
5 -0.36
6 -0.36
7 -0.57
8 -0.73
9 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
5 4 9 12 13 22 rings
6 10 14 15 16 18 20 rings
6 17 19 23 24 26 27 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
041C9DC000000001

> <PUBCHEM_MMFF94_ENERGY>
74.9794

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.527

> <PUBCHEM_SHAPE_FINGERPRINT>
10864689 126 18411981322108922860
11513181 2 18057043729712370902
13402501 40 18337389348877372125
1361 2 18411125957722884493
13944108 23 17977100158843765205
14931854 50 18201442432837491972
15575132 122 18334300885128948343
23227448 37 18412820296593518439
23559900 14 18410285905027495833
3298306 158 18339349778521231269
350125 39 18339085990151085496
508706 21 18339070618046590210
5265222 85 18335987574520890365
53794403 172 18337107976917320276
5776283 40 18338524161633242324
6327066 14 18335419058426691951
6608658 132 17045416238427735846
7808743 9 18335139825760571502
9981440 41 18041286461446008979

> <PUBCHEM_SHAPE_MULTIPOLES>
582.7
15.15
4.82
1.14
4.94
1.31
-0.1
-11.55
5.06
0.48
0.08
0.28
-0.46
1.75

> <PUBCHEM_SHAPE_SELFOVERLAP>
1254.773

> <PUBCHEM_SHAPE_VOLUME>
323.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$