70494678
  -OEChem-04162403593D

 49 50  0     0  0  0  0  0  0999 V2000
    3.3622   -0.4555   -0.5295 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9333   -2.8337    0.0774 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4342    1.6092   -1.2179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4906    1.1942    1.0245 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6594    1.7135   -1.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3192    1.6329    0.0455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    2.1572   -2.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.5541    0.3709 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0942   -2.8116   -0.9498 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6124   -1.7481    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5953   -2.6956   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1060    2.6522    0.9736 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7500    0.4943    1.6244 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9627    2.2046   -3.7561 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7146    2.5923    2.2273 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5367    1.5135    2.5527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -2.1826    0.2179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797   -1.9744   -0.8949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6695   -1.7292    1.4735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7041   -0.8594    0.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2993   -1.3127   -0.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8890   -1.0674    1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9764   -0.1711    0.6524 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6654    0.4233   -0.3470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9466    1.1000   -0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2212    0.7399   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8116    2.4101   -1.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0339    3.1500   -2.1540 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.4763   -2.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3311   -3.7987   -0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6006   -2.7189   -1.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6946   -1.8733    0.1283 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1307   -1.8990    0.9802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3870   -1.7307   -1.6506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654   -3.4991   -1.8407 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4704    3.5006    0.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4241   -0.3081    1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6778    2.5276   -4.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1240    2.9080   -3.7564 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5842    1.2176   -4.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5505    3.3869    2.9493 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0167    1.4715    3.5261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165   -2.3400   -1.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0375   -1.8874    2.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9125   -1.1960   -1.6410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1867   -0.7198    2.6025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744   -0.1393    1.6646 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3123    0.4493   -1.3717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2890    2.0715   -1.0838 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  2 17  1  0  0  0  0
  3 25  1  0  0  0  0
  3 49  1  0  0  0  0
  4 25  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  2  0  0  0  0
  7 14  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 13  2  0  0  0  0
  9 10  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 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  2  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 21  1  0  0  0  0
 18 43  1  0  0  0  0
 19 22  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70494678

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
33
1 -0.36
10 0.28
11 0.28
12 -0.15
13 -0.15
15 -0.15
16 -0.15
17 0.08
18 -0.15
19 -0.15
2 -0.36
20 0.03
21 -0.15
22 -0.15
23 -0.18
24 -0.14
25 0.71
3 -0.65
36 0.15
37 0.15
4 -0.57
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.5
5 0.14
6 -0.14
8 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 25 anion
6 17 18 19 20 21 22 rings
6 6 8 12 13 15 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0433A9D600000001

> <PUBCHEM_MMFF94_ENERGY>
71.6489

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.653

> <PUBCHEM_SHAPE_FINGERPRINT>
10675989 125 18131067147377593153
11370993 70 17843108458198379490
11582403 64 16413773029093290464
12633257 1 17096073801030235195
13150687 139 10302374002842385210
13965767 371 18193531532891254106
14251764 30 12830588668120794576
14713325 29 15878179118719197668
15342816 4 10807946950414016631
15420108 30 17844220004863179778
20715895 44 18131059420836311411
21298829 104 17917429787363214449
21304303 282 16912811678511528086
21344244 181 14315432641301680910
21475661 188 18040718052419666599
23559900 14 18336274452962104651
338550 245 18120108190703874977
3797600 57 16091511849023494514
44317340 157 18343300345849562951
474 4 18261397754070573639
495365 180 18202279234026314514
50150288 127 12477984454573911476
508706 21 17823695257908636005
513532 50 17561089098551296260
5951187 136 17346328089272949353

> <PUBCHEM_SHAPE_MULTIPOLES>
491.01
11.14
3.75
2.61
23.08
1.04
-1.45
-7.07
1.18
-2.85
-0.85
-3.12
-2.39
1

> <PUBCHEM_SHAPE_SELFOVERLAP>
1021.665

> <PUBCHEM_SHAPE_VOLUME>
279.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$