656604
  -OEChem-05122404543D

 26 25  0     1  0  0  0  0  0999 V2000
   -2.4146   -1.8843    0.5776 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564    1.9588    1.4079 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2085    0.6745   -1.7483 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8856   -1.7353    0.7859 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4865   -0.9578   -0.6186 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0540   -0.0465    0.0464 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3980   -0.0817    0.2291 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3430    0.1743   -0.5670 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1413    0.2256   -0.6035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6636    0.2510   -0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088    0.6997    1.5473 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8518    1.5991   -0.3337 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3574   -0.8776   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2070    0.0332   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0382   -0.4083    0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6984    1.3203   -0.8149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6998   -0.2913   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5760    0.0148   -0.0126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3366    1.7768    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3331    0.5278    2.1113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5685    0.4406    2.2007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    2.3317   -0.6629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7637    1.7693   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -1.9115    1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0246    1.7492    1.8957 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5530   -2.4094    1.0357 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 24  1  0  0  0  0
  2 12  1  0  0  0  0
  2 25  1  0  0  0  0
  3  9  2  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 13  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
656604

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
29
70
63
55
47
60
44
51
46
16
52
42
73
65
49
27
53
58
15
23
74
62
71
21
37
40
64
26
59
6
68
13
43
28
61
69
19
9
25
54
31
72
22
17
7
12
39
34
35
24
48
66
38
14
67
33
50
36
18
4
30
20
56
45
10
8
32
41
5
57
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.41
12 0.23
13 0.66
15 0.37
2 -0.41
24 0.18
25 0.18
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 0.29
8 0.36
9 0.57

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 4 5 13 anion
3 7 10 11 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
13

> <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>
2

> <PUBCHEM_CONFORMER_ID>
000A04DC00000001

> <PUBCHEM_MMFF94_ENERGY>
27.5693

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18259981561560801711
12932764 1 18113620079571453083
13296908 3 17821733874818485531
13538477 17 17203317974717418493
15279308 10 17346595326227306400
15775835 57 18041284287617192667
16945 1 18261682475625497351
17841504 4 18272936020227830664
18186145 218 18336817616264534829
20201158 50 18114464470057704010
20279233 1 18040710385433408271
20281407 28 17967820418201778662
20528008 55 18409727391753471175
20559304 39 17418377990892262808
20653091 64 18342181076707613288
21061003 4 18268148665196744182
21730867 7 18337106864804990396
230 275 17773877678353808680
23402539 116 11599429244786139885
2748010 2 18189339124660651823
3248919 1 17846226544151503743
7364860 26 18060419148952748832
74978 22 18412830178917198827
8030462 33 18059582428893460385
81228 2 16950833726945077941

> <PUBCHEM_SHAPE_MULTIPOLES>
252.64
5.69
1.88
1.34
0.79
0.09
0.01
0.31
0.35
-1.19
0.71
0.35
-0.35
0.53

> <PUBCHEM_SHAPE_SELFOVERLAP>
466.642

> <PUBCHEM_SHAPE_VOLUME>
162.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$