439322
  -OEChem-06042102413D

 40 39  0     1  0  0  0  0  0999 V2000
    3.7569   -2.1634    1.7488 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9833    0.3360    0.2293 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7831   -1.4321   -1.9468 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9948    1.6836    1.4697 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7616    0.7997   -1.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8006    1.6805   -0.5196 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2594    0.6169    0.2699 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1785   -1.2972    0.0642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6631    0.1444   -0.2724 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7745   -1.5679   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1533   -1.5304    1.5878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1803   -2.3080   -0.5438 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8051    1.2528    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553    2.7025   -0.1601 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3976    2.1224    0.5018 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360    1.1196   -0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1325   -0.3629   -0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7175   -1.7965   -0.0320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7159    0.2783   -1.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243   -0.8923   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4560   -2.5910   -0.2976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1278   -1.3324    2.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8868   -2.5685    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112   -0.8924    2.0791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8369   -3.3384   -0.3962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696   -2.2252   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3054   -2.1502   -1.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7127    1.2554   -1.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3232    3.4221    0.5127 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4231    3.2263   -1.0840 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3097    1.1827   -0.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1206    1.6157    1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0890    2.9351    0.7526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1220   -1.6094   -2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811    0.9351    1.2088 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1363   -0.2088   -1.4188 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1471   -0.1646    0.0293 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3909   -2.4937   -0.5402 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7015   -1.9865   -0.3936 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3557   -3.4391    1.6497 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 40  1  0  0  0  0
  2  9  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 34  1  0  0  0  0
  4 13  2  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 28  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 35  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 18  1  0  0  0  0
 17 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
439322

> <PUBCHEM_CONFORMER_RMSD>
1.2

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.41
10 0.28
13 0.57
14 0.3
15 0.06
16 0.57
17 0.3
18 0.23
2 -0.68
28 0.37
3 -0.68
31 0.4
34 0.4
35 0.37
4 -0.57
40 0.18
5 -0.57
6 -0.73
7 -0.73
9 0.34

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 8 11 12 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
4

> <PUBCHEM_CONFORMER_ID>
0006B41A00000001

> <PUBCHEM_MMFF94_ENERGY>
25.7556

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.68

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18272930570457975895
11725454 13 14618578189294834883
12553582 1 18336548205724260520
14251711 518 17912085259046006654
15375462 189 18335707135163651728
17977361 122 18189889829846902826
19777482 4 17914021387216344150
20291156 8 18335700533698612994
20442098 301 18341044143224920362
20621476 51 18267850706225865418
23559900 14 18271801388690126224
23598291 2 18189919594134086940

> <PUBCHEM_SHAPE_MULTIPOLES>
340.84
7.23
3.11
1.4
4.46
0.36
0.1
-4.06
1.04
0.28
0.45
0.08
-0.55
-1.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
643.483

> <PUBCHEM_SHAPE_VOLUME>
213.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
