74320097
  -OEChem-04252410453D

 21 21  0     1  0  0  0  0  0999 V2000
   -0.4004    1.6537    0.4883 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9894    0.4261   -0.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0385   -1.6048    0.2145 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1478   -0.8826    0.5525 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3763    0.7149   -0.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5775   -0.7102   -0.2653 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6797    0.0501   -0.3288 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6566    0.2802   -0.3839 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3843    1.3954    0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -0.7077    0.3434 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9396   -0.4247   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1660   -0.1904   -0.0806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9106    0.2551   -1.3810 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    0.6571   -1.4146 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6392    1.1106    1.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    2.3132    0.3625 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6201   -1.3855   -1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -1.7599    0.0310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378   -0.6766    1.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424   -0.0182   -0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -0.5679    0.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 11  1  0  0  0  0
  2 20  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  0  0  0  0
  5 12  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
74320097

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.46
10 0.06
11 0.66
12 0.66
17 0.36
2 -0.65
20 0.5
21 0.5
3 -0.57
4 -0.65
5 -0.57
6 -0.9
7 0.5
8 0.33
9 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
3 2 3 11 anion
3 4 5 12 anion
5 1 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
046E08E100000001

> <PUBCHEM_MMFF94_ENERGY>
12.6456

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.784

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18342459244221856977
10219947 1 17846780706459386702
11062470 55 18259704501594109012
11543360 7 16878238535723299974
12032990 46 18412549799020050551
124424 183 18409724041557596087
12932764 1 18342735264795758519
13705890 14 17676209065527896538
14144814 61 18272655623140250698
14252887 29 17917441929552303054
14325111 11 18333731312309498359
14993402 34 17632293492782307044
15279308 132 18186519946808591763
18186145 218 17603864468610688759
18342897 14 18271813419135537169
190213 19 13984661451500867243
20201158 50 18411138030363932331
20281407 28 18410575084763351296
20645477 70 18339636741970677223
20871998 22 17988093187972537102
22485316 2 18409444795394780719
3248919 1 16343427292781026933

> <PUBCHEM_SHAPE_MULTIPOLES>
222.35
6.69
1.44
0.76
1.64
0.33
0.01
-1.85
0.14
-0.42
-0.26
0.24
0.08
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
433.133

> <PUBCHEM_SHAPE_VOLUME>
134.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$