5326969
  -OEChem-05102423033D

 26 25  0     1  0  0  0  0  0999 V2000
   -0.3164    2.5346    0.6506 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3158   -1.1732    1.0846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8094   -0.2902   -1.1575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9674    1.0921    0.3138 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6911   -0.3817    0.3804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0778   -0.1660    0.3942 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3172   -0.5248   -0.9052 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9985    0.0739   -0.5299 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7965    1.5641   -0.8157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2597   -0.6193   -0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6214   -1.0810   -0.6304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3968   -0.3281   -0.0013 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3158   -0.5909    1.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5388   -0.1095    0.0665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607   -0.4177   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0312    1.7241   -1.5810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7275    1.9974   -1.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8572   -0.2010    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1818   -0.0638   -1.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663   -1.3524   -1.5919 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5111   -1.9692   -0.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8776    1.9543    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3561   -0.5316    0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1218   -1.5898    1.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1551    0.1541    1.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5833    1.7054    0.7684 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2 10  2  0  0  0  0
  3 12  2  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 14  2  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
 11 14  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 13 23  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5326969

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.41
10 0.57
11 0.36
12 0.57
13 0.06
14 0.66
18 0.37
19 0.37
2 -0.57
22 0.18
26 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.73
7 -0.73
8 0.36
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
1 7 donor
3 4 5 14 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0051487900000001

> <PUBCHEM_MMFF94_ENERGY>
21.878

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.581

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18273497887986708431
108231 29 18334019427448099585
11132069 177 18340757243198034802
12032990 46 18260835907686071687
14252887 29 18270978876804165175
14577589 140 9511167569153640276
14943859 89 12679459785470228590
15048467 5 17060624386567498547
17844478 74 18201158763032097176
200 152 18408878516831129750
20711985 327 18201722881432978957
21041028 32 18340782511071535857
21061003 4 18408323311189162989
23402539 116 18342166756991281838
23532345 42 17822289132380192692
23557571 272 18130797698271821996
25610 137 18410859845311064956
3250762 1 17409665259069560431
537710 114 18336275642414682404
57426455 19 18114186340860244274
57812782 119 18259982652498332126
81228 2 18121523266294562749

> <PUBCHEM_SHAPE_MULTIPOLES>
258.52
7.62
1.72
1.05
0.83
1.57
0
-2.46
1.15
0.07
0.22
-0.6
-0.05
0.32

> <PUBCHEM_SHAPE_SELFOVERLAP>
487.985

> <PUBCHEM_SHAPE_VOLUME>
160.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$