6436464
  -OEChem-04242419143D

 41 40  0     1  0  0  0  0  0999 V2000
    5.9031    1.2135    2.0264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6812    1.9870    1.2593 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1259    0.4487    1.1036 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5127    0.8943   -0.3135 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3595   -1.0491    1.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3532    2.3956   -0.5493 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5278   -1.9822    0.4632 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7828    2.7841   -1.9559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465   -1.7812    0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2315   -1.4803   -0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8084   -1.2785   -0.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0032   -0.9780   -1.2763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3985   -0.7856   -1.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5776   -0.6214   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4613    0.6130    0.9727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0015    0.3991    0.7362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4996   -0.0764   -0.4116 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9250   -0.4336   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1037   -0.2690   -0.5926 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0767    0.7059    1.2880 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9111    0.3560   -1.0540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5624    0.6282   -0.4941 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4248   -1.2785    1.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1468   -1.2683    2.4103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3070    2.6847   -0.3967 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9552    2.9632    0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7562   -3.0182    0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8390   -1.8774   -0.5824 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6573    3.8609   -2.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808    2.2639   -2.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8356    2.5378   -2.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6311    0.9542    2.9232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6401   -1.8980    1.6148 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6442   -1.3700   -1.4094 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4014   -1.3807    0.7508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3855   -0.8721   -2.2846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0661    0.3376    0.1027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7888    0.0190    1.8314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3339    0.6460    1.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1568   -0.3283   -1.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6326    2.0945    1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  1  0  0  0  0
  2 41  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  2  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  2  0  0  0  0
 11 35  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  3  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 19  3  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6436464

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
34
7
47
75
69
37
31
86
44
84
112
94
61
95
24
17
83
53
19
5
36
92
67
96
102
50
100
9
41
106
93
104
15
32
46
72
38
22
115
64
71
1
73
68
40
78
99
105
76
110
91
10
113
82
33
54
27
90
108
18
23
16
109
4
26
28
107
62
88
12
8
29
20
52
116
14
98
57
48
13
43
58
11
51
111
87
42
59
81
25
3
66
63
55
103
65
77
114
21
74
39
49
80
35
85
6
30
79
70
89
97
60
101
45
56

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.68
10 -0.15
11 -0.15
12 -0.09
13 -0.06
15 0.42
16 -0.29
17 -0.09
19 -0.06
2 -0.68
3 0.28
32 0.4
33 0.15
34 0.15
35 0.15
36 0.15
39 0.15
40 0.15
41 0.4
7 0.14
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 8 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0062367000000002

> <PUBCHEM_MMFF94_ENERGY>
8.2857

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10066227 49 10159702383011846317
106641 1 14562528484431500310
125118 31 18272090453337791713
13668630 136 12035443922244319755
14251757 52 17704068499642141051
14251764 18 18272929436913436399
155225 6 17751929270696687796
1754908 1 17022910047578291465
190975 80 17530966921247227683
20526848 3 17346595262530537347
21344244 78 13767922447281020214
21792934 111 17167860843095301997
2215653 11 12103846795497789070
22224240 67 18260265227599275867
23081809 10 17845921984032110831
3004659 81 7925634444723526522
397830 11 17676493894942897219
5104073 3 17532360960220150283
59682541 35 15936128577727702642

> <PUBCHEM_SHAPE_MULTIPOLES>
379.27
26.36
2.41
1.6
47.55
1.43
-0.29
15.95
-11.6
-5.59
0.44
-0.89
0.54
-3.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
722.979

> <PUBCHEM_SHAPE_VOLUME>
229.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$