64543489
  -OEChem-04182401163D

 43 44  0     1  0  0  0  0  0999 V2000
    0.6681    2.3059    1.3365 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1846   -2.1046   -1.0643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -0.4716    0.0147 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9203   -0.5290   -0.8406 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    0.6432   -0.5811 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5971    0.8795   -1.0191 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5895   -0.7515    0.4355 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3473    1.2654   -0.2531 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4668    1.1871   -2.5125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9123   -2.2329    0.6133 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2054    1.1135    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.1967    0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1774    0.7012    0.1448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5924   -2.4951    1.9482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5231   -0.5159   -0.4423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1681    1.5206    0.6861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8592   -0.9138   -0.4880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499   -0.0944    0.0531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5042    1.1229    0.6401 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2056   -3.2508   -0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1078    0.4237    0.5901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4306    1.5008   -0.6619 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5355   -0.8446   -1.5906 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5208   -0.1737    0.4846 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9516   -0.4308    1.2674 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6715    0.5950   -2.9805 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4022    0.9770   -3.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2244    2.2442   -2.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9923   -2.8275    0.5588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686   -2.5763   -0.1956 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0726    2.7994    1.1825 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5335   -1.9411    2.0247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -2.1970    2.7821 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161   -3.5610    2.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628   -1.1679   -0.8671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9694    2.4905    1.1320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2206    1.8118    1.0744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4888   -4.1181   -0.8180 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9420   -3.1248    0.5845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136   -3.4297    0.2113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9425    0.5510    1.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1364    1.3796    0.0561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0952   -0.0351    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 17  1  0  0  0  0
  2 20  1  0  0  0  0
  3 18  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 19  2  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64543489

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.08
11 0.33
12 -0.11
13 0.05
15 -0.15
16 -0.15
17 0.08
18 0.08
19 -0.15
2 -0.36
20 0.28
21 0.28
23 0.36
3 -0.36
31 0.15
35 0.15
36 0.15
37 0.15
4 -0.9
5 -0.57
6 0.45
7 0.27
8 0.05

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 14 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 acceptor
5 1 5 8 11 12 rings
6 13 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
03D8DB0100000001

> <PUBCHEM_MMFF94_ENERGY>
53.9889

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.6

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18410293579816990514
11405975 8 18201441445184716697
11578080 2 18263343855561764956
11796584 16 18341905116352898958
12633257 1 18131361816577432957
13533116 47 18333170566048904872
14178342 30 17629772179998290640
14480069 147 17894919554480384083
14528608 73 8430305840533479378
15250474 111 18338512062050973830
15342168 16 11743542294274296360
17804303 29 18130798905563976221
17857418 61 18413103965707374703
1813 80 17749946657946975360
20281475 54 18410011082506155716
20369508 70 18272371983996323608
20567600 234 14979659018725897002
20626108 58 18408597068262337752
20645477 70 17274549835612979693
21859007 373 18265879273382520721
221490 88 17914625096372805357
23253445 4 15482662468840850816
23366157 5 18196368354047700688
23557571 272 17417540099124326664
23559900 14 17917155012483113900
3004659 81 18338527361061319454
312425 83 17168415060525772134
314173 41 18059589021715895140
335352 9 18202007629549432621
3411729 13 17631442536083254792
3472631 163 9222644732105621282
351380 3 18115869612312748146
3680242 22 18339368469755167306
3729539 64 15792569626597993274
4073 2 18193277622735243152
46194498 28 16370732534755024934
463206 1 18408039615466843778
5104073 3 17916589868396964915
5281201 14 16950002521865903380
559249 180 18263076613599160129
5902787 121 18131072653789019748
633830 44 16515402984165256781
6823239 73 17417268618710665788
9709674 26 17843685710566904493
9841814 1 18060144271188645744

> <PUBCHEM_SHAPE_MULTIPOLES>
414.32
12.67
2.97
1.49
0.52
1.93
-0.41
7.55
2.19
-1.32
0.79
-2.25
-0.17
-2.85

> <PUBCHEM_SHAPE_SELFOVERLAP>
845.527

> <PUBCHEM_SHAPE_VOLUME>
244.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$