70096620
  -OEChem-04232409383D

 37 38  0     0  0  0  0  0  0999 V2000
   -0.6350   -1.5967    0.9134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0042    2.5866   -1.0239 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1862    0.8196   -1.9334 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9060    1.1740   -1.3183 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7765    1.2961    0.3649 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2945    0.9412    2.0848 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4317   -3.5657    0.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4990   -4.5847   -0.9964 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1353   -3.2383   -1.1811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8705   -2.9087    0.4080 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5849   -0.6535    0.6511 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796    0.5018   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8832   -0.8624    1.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2724    1.4482   -0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8760    0.0839    0.8625 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0788    0.7206   -0.5548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5707    1.2392    0.1431 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1407    0.7961    0.2820 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5841    3.7240   -0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5371    1.0123   -0.1675 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5746    1.0665    0.9104 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0376   -3.7281    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3971   -4.8006   -1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1535   -5.4361   -0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2168   -3.1836   -1.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6647   -2.5485   -1.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3956   -3.4898    1.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5060   -2.8722   -0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1353   -1.7527    1.6863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8864   -0.0779    1.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3498    1.9714   -0.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9795    0.7087    1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1193    0.9535   -2.1670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3828    4.0526    0.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6788    3.5050    0.3005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    4.5336   -0.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4863    1.3525    1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  1  0  0  0  0
  2 19  1  0  0  0  0
  3 16  1  0  0  0  0
  3 33  1  0  0  0  0
  4 20  2  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 29  1  0  0  0  0
 14 17  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  3  0  0  0
 17 31  1  0  0  0  0
 18 20  1  0  0  0  0
 18 32  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70096620

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
32
1 -0.36
10 0.38
11 0.08
12 0.03
13 -0.15
14 0.08
15 -0.15
16 0.05
17 -0.15
18 -0.14
19 0.28
2 -0.36
20 0.56
21 0.72
22 0.1
23 0.1
24 0.1
25 0.1
26 0.1
29 0.15
3 -0.53
30 0.15
31 0.15
32 0.15
33 0.45
37 0.5
4 -0.57
5 -0.65
6 -0.57
7 -0.19
8 -0.2
9 -0.2

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 1 acceptor
1 2 acceptor
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 5 6 21 anion
6 11 12 13 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
3

> <PUBCHEM_CONFORMER_ID>
042D96EC00000001

> <PUBCHEM_MMFF94_ENERGY>
75.873

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.667

> <PUBCHEM_SHAPE_FINGERPRINT>
11265709 11 17187280712868849562
12553582 1 17256817114149509490
12839892 36 18410848889187493099
13004483 165 17406257215474177370
13027679 85 17183917860992292573
14178342 30 18197523868418038211
14863182 85 18263384593362841039
15042514 8 18189903199805892715
19049666 15 18122913018679309293
20028762 73 18056208114367291439
20510252 161 18410576175680523481
20642791 239 16964110119301889558
22182313 1 17751648641917606685
23402539 116 18340199808478597741
23419403 2 17754725036048456007
23559900 14 18263936436003158684
23598288 3 17826241975286914538
23728640 28 18193838369265225890
257057 1 17116067552366650011
2748010 2 17898297100166786837
3298306 158 18268714909669916622
350125 39 17397847682847451637
352729 6 18261120707162804269
465052 167 17389404906724800491
4663303 62 18195528078245217931
495365 180 18198889332256271168
5265222 85 18338814398521870942
532947 4 18053095130222968878
59755656 215 18191023404770463589
7364860 26 18124317108107916987
81228 2 17838603818877848878
84936 31 17842819045663572242

> <PUBCHEM_SHAPE_MULTIPOLES>
396.95
6
4.96
1.36
1.45
5.31
0
-4.57
-1.73
2.23
1.3
0.61
-0.15
1.78

> <PUBCHEM_SHAPE_SELFOVERLAP>
833.034

> <PUBCHEM_SHAPE_VOLUME>
223.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$