70680592
  -OEChem-04192408103D

 28 28  0     1  0  0  0  0  0999 V2000
    0.3714    2.1499    0.1648 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6657    0.5810    1.0558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4018   -2.0835    0.8187 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5135    0.1566   -0.1711 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6330   -1.7184   -1.2841 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2535   -1.6000    0.5518 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9653   -0.4315   -0.1448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1561    0.4919   -0.3737 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3986    0.0478    0.3851 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1873    0.3438   -0.3998 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0928    1.6439    0.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5704    1.0444    0.2609 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8032   -1.3258   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0975    1.1891   -1.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.4893    0.0502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3398    0.5492   -1.4529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1552   -0.0819    1.4502 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2905    0.5249   -1.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053   -1.2259   -0.7804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979    1.5053    1.4523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702    2.4091   -0.0048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    2.0271    0.6607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5135    0.2507   -1.5429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3323    1.5483   -1.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9236    1.9098   -1.1817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    1.2471    1.0028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6670   -2.9630    0.4745 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2855   -0.3742    0.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  1  0  0  0  0
  3 27  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 13  2  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 18  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680592

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.46
10 0.33
11 0.23
12 0.28
13 0.66
15 0.66
19 0.36
2 -0.68
26 0.4
27 0.5
28 0.5
3 -0.65
4 -0.65
5 -0.57
6 -0.57
7 -0.9
8 0.5
9 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 2 acceptor
1 2 donor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 cation
1 7 donor
3 3 5 13 anion
3 4 6 15 anion
5 1 7 8 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0436801000000001

> <PUBCHEM_MMFF94_ENERGY>
25.2902

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.938

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18341613689847428760
10922523 26 17967812708735560540
11132069 177 18341604907013536392
12251169 10 18342181063495722160
12382932 28 18342741784508783834
124424 183 18410569561509339644
12500047 106 18261103058862480300
12932764 1 18334295387607784612
13140716 1 18341331175446343680
13296908 3 18342459287419391048
13464514 151 17541366948347537413
13581323 91 18335143085318722897
14115302 16 18260557688400196812
14144814 61 18342177722095483960
14577589 140 18341896289931322295
14965852 173 18341049713280486626
15279308 51 18341328993518554685
15375462 189 18260547801575249090
15775835 57 18408327674553955018
15852999 172 16415483731240676663
16945 1 18342742862287216236
18511873 20 18410576154115489817
200 152 17774713255998963887
20201158 50 18342174427892400244
20281475 54 18261109682182040010
21501502 16 18268713985745383005
21524375 3 18339923689431743093
2334 1 18268427026158647900
23402539 116 17988354884941717949
23463225 33 18410577275381243060
23552423 10 18192995043672368772
2748010 2 18269550696945912916
3248919 1 17203615899413695124
3312278 4 18408888434306138040
34934 24 18409721842666397656
4175511 318 18260828163759869253
58051976 100 18337113457321177775
69090 78 18341890792810818773
74978 22 18341325673429726356
81228 2 17985558753699733544
8809292 202 18335424581749086786

> <PUBCHEM_SHAPE_MULTIPOLES>
278.21
6.53
2.08
0.94
3.54
0.18
0.1
0.65
-0.33
-0.52
-0.12
-0.68
0.06
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
548.142

> <PUBCHEM_SHAPE_VOLUME>
167.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$