70604348
  -OEChem-04262400023D

 45 47  0     1  0  0  0  0  0999 V2000
    1.5927   -0.0729    2.0589 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9094    3.2195   -0.2891 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5646    0.6178   -2.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4043   -2.6547   -1.7133 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4887   -0.6680   -1.4440 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8312    1.8306   -1.1577 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1479    0.3451   -0.4403 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4951    1.5010    0.7099 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9790    1.1623    0.7649 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7853    1.8289    0.0672 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4031   -1.0740   -0.2977 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6385   -1.3543    1.2022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0953    0.8911   -1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0895   -1.1659    1.6653 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1398   -2.7463    1.5942 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5487   -1.4093   -1.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7076    1.5323    0.0275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0801    4.1158    0.7988 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8700    1.1561    0.9253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6265   -0.0544    0.4459 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7072    0.0972   -0.4229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2465   -1.3274    0.8708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4080   -1.0244   -0.8669 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9471   -2.4489    0.4269 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0278   -2.2974   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546    1.7875    0.9605 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5057   -1.5916   -0.6638 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7439   -1.9253    1.2219 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.1849    1.3891 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1790   -1.2688    2.7535 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0869   -2.8931    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7180   -3.5228    1.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2399   -2.9232    2.6714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023    1.2505    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0543    5.1369    0.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0470    3.9549    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    4.0022    1.5274 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1470   -2.8938   -2.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5404    2.0241    0.9703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    0.9925    1.9592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0120    1.0835   -0.7625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4043   -1.4580    1.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2491   -0.9065   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6506   -3.4402    0.7570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5731   -3.1707   -0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 38  1  0  0  0  0
  5 16  2  0  0  0  0
  6 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 26  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 17 19  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70604348

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
13
7
17
11
18
9
8
6
19
20
4
15
14
3
16
2
12
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.45
10 0.54
11 0.36
12 0.23
13 0.58
16 0.66
17 0.57
18 0.28
19 0.2
2 -0.54
20 -0.14
21 -0.15
22 -0.15
23 -0.15
24 -0.15
25 -0.15
3 -0.57
34 0.37
38 0.5
4 -0.65
41 0.15
42 0.15
43 0.15
44 0.15
45 0.15
5 -0.57
6 -0.57
7 -0.59
8 -0.65
9 0.44

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
10
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 8 donor
3 12 14 15 hydrophobe
3 4 5 16 anion
6 20 21 22 23 24 25 rings
7 1 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
0435563C00000001

> <PUBCHEM_MMFF94_ENERGY>
66.1505

> <PUBCHEM_FEATURE_SELFOVERLAP>
50.806

> <PUBCHEM_SHAPE_FINGERPRINT>
11315621 136 18195249038525702239
11578080 2 17677029283885997996
11582403 64 13552620555579986372
11796584 16 18410571756659614647
12363563 72 18341900692678813451
12553582 1 18335148540101165227
12596599 1 18412550903248925187
12633257 1 18271819990762625705
12788726 201 18047198453378618353
12892183 10 17131826530351827352
13257819 101 13263554490615149510
13533116 47 18198062672307699715
14251764 30 16844747309010843334
14787075 74 18263096534211808772
14955137 171 18059571447211126952
15163728 17 9222938318399183938
15183329 4 18187917358354078727
15342816 4 18335136445483977730
15537594 2 18188787058486668371
20645477 70 18266456697474897485
20775530 9 17972308521761972659
21033648 29 16987988406506320683
23559900 14 18343299293118559681
238 59 17313677043439891395
26353 1 17095244726587753893
2838139 119 12542135250460640966
3004659 81 18408322216151792319
314173 41 18410015424897303553
339767 52 18410000040477897715
463206 1 18187925037059947603
6669772 16 17697326466546518828
960060 61 17240478105061918111
9709674 26 18264770038111310283

> <PUBCHEM_SHAPE_MULTIPOLES>
479.03
9.75
3.65
1.76
10.76
2.1
0.15
-7.93
1.47
-1.22
-0.45
-1.79
-0.58
0.19

> <PUBCHEM_SHAPE_SELFOVERLAP>
1004.247

> <PUBCHEM_SHAPE_VOLUME>
273.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$