25068
  -OEChem-10201916033D

 47 46  0     0  0  0  0  0  0999 V2000
   -5.4793   -0.5506   -0.3947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4544    1.5133   -0.4963 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9232   -0.4641    0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715    0.4203    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    0.3677   -0.1728 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4804   -0.3688    0.1170 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7706    0.4537    0.0261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5987   -0.5103   -0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0407   -0.3994    0.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8698    0.3292   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3274    0.4303    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1411   -0.5173   -0.2307 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5940   -0.4082    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4075    0.2964   -0.3806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7048   -0.0019    0.1008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8030   -1.0486   -0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5032    0.4582    1.5366 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9969   -1.2123   -0.7744 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8692   -1.0089    0.9743 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    1.1359    0.8454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1886    1.0100   -0.9093 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.1313    0.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7028    0.8943   -1.1336 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.9253    1.0629 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4947   -1.1210   -0.6823 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7626    1.0349   -0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7870    1.1767    0.8508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -1.2618   -0.9292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.0508    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0493   -1.0828   -0.7852 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0204   -1.0239    0.9745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360    0.8644   -1.2524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9051    1.0961    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3618    1.0440   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3131    1.1225    0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1196   -1.2630   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1876   -1.0368    0.7331 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6123   -1.0060    1.0639 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4783    0.2366    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6625   -1.0881   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9879    0.8525   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7636   -0.6589    0.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9152   -1.3742   -1.0499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5517   -1.9413    0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4521    0.7773    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8109    1.3016    1.6128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0889   -0.3491    2.1510 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  6  1  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5  8  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 24  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 10  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
25068

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.06
14 0.66
15 0.28
2 -0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
3 15 16 17 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
1

> <PUBCHEM_CONFORMER_ID>
000061EC00000001

> <PUBCHEM_MMFF94_ENERGY>
7.3551

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11315181 36 18273215305762880281
12091667 2 18040151817127311813
13964095 4 13542465358352533985
14123256 10 16271928212253831082
14251764 18 17822008701249093178
14251764 46 17240482507102475691
14428016 248 17775571966191308712
17834076 25 18410011039498278406
18006028 8 10953457431825984334
20621476 8 14333411142832620136
21095086 128 17385439917397019354
21150785 3 17312821580565042874
21315763 28 18260265248678038316
220451 1 17203601575718998862
22224240 67 14201398296634651832
232437 2 18408885127967621834
23521765 1 18341894095730392134
246663 6 17748828510366255646
28498 318 13542469752853242012
33684 2 18334293167689830794
57583515 80 8718826492471793341
59682541 35 18410856594026019098
67123 10 18260829315660176780
8209 1 18410573989451699694

> <PUBCHEM_SHAPE_MULTIPOLES>
338.11
30.73
0.93
0.79
31.72
0.06
0.19
-2.39
3.98
-0.8
-0.04
-0.98
0.1
-0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
617.138

> <PUBCHEM_SHAPE_VOLUME>
216.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$