53377402
  -OEChem-04262404013D

 41 43  0     0  0  0  0  0  0999 V2000
   -1.4394   -1.9100   -0.3028 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.4034   -2.9067    1.0949 S   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3529   -1.1900    0.1005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0712    2.6236    1.3034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1189    2.5014    0.1456 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7346   -0.8293    0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9196    1.1837   -0.5815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7021   -0.4256    0.0445 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0193   -0.9873    0.2949 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3915    0.1967   -0.3032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1685    0.9480    0.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9182    0.1491    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.1986   -0.1687 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2386   -1.9617   -0.3819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6759    0.7746    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4769    0.3320   -1.8319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5729    0.6032    0.2299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6665   -0.4158    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1674    1.9538    0.5277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6748   -1.3849    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5619    0.2161   -0.1847 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0449    0.2680   -0.2385 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9092    1.2589   -0.6429 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2135    0.7368   -0.4720 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -0.5360    0.0249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3132    1.0957    1.3617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0799    1.9359   -0.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3923   -2.1964   -1.4401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2307   -2.9025    0.1777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6855    0.6442    1.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7856    1.8410    0.0842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5587    0.2472   -0.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6455    1.3724   -2.1299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5635   -0.0083   -2.3300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2950   -0.2801   -2.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0913    0.5089   -0.0543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7779    3.5402    1.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6938   -1.6919    0.5853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6381    2.2366   -1.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1527    1.2266   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7405   -1.3186    0.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 18  1  0  0  0  0
  2 20  2  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 19  1  0  0  0  0
  4 37  1  0  0  0  0
  5 19  2  0  0  0  0
  6 22  1  0  0  0  0
  6 25  1  0  0  0  0
  7 21  2  0  0  0  0
  8 18  1  0  0  0  0
  8 20  1  0  0  0  0
  8 36  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 13  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377402

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
28
16
19
29
41
25
2
3
38
35
39
32
18
31
9
7
11
22
23
10
5
27
13
17
40
24
14
36
4
26
6
20
8
33
15
34
37
12
30
21

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
29
1 -0.08
10 0.28
11 0.18
12 -0.18
13 -0.14
14 0.46
17 -0.09
18 0.1
19 0.81
2 -0.38
20 0.5
21 0.71
22 0.05
23 -0.15
24 -0.15
25 -0.01
3 -0.56
36 0.37
37 0.5
38 0.37
39 0.15
4 -0.65
40 0.15
41 0.15
5 -0.57
6 -0.28
7 -0.57
8 -0.49
9 -0.49

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
13
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 donor
1 9 donor
3 10 15 16 hydrophobe
3 4 5 19 anion
5 1 12 13 17 18 rings
5 6 22 23 24 25 rings
6 3 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
11

> <PUBCHEM_CONFORMER_ID>
032E797A00000001

> <PUBCHEM_MMFF94_ENERGY>
70.5509

> <PUBCHEM_FEATURE_SELFOVERLAP>
66.124

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 18054225703634705703
10730089 173 18413671313913028918
10906281 52 18200880548789892147
10968037 39 18411418419104170887
11135926 11 18335696114024706927
11315181 36 18272093824259300216
11524674 6 15985104128021061855
11578080 2 17387959894657281573
12107698 1 17561080311307113152
12166972 35 18040719199218529348
12236239 1 18333168379773491966
12788726 201 18059292046592272481
12838862 33 18337936948538829036
13533116 47 17022891317046293074
13631057 29 18263924500864601395
13782708 43 16271922753055415278
13911987 19 18340473488306003047
13914758 101 17022895714734360596
14251752 14 18113329799922530252
15183329 4 18335415768486783828
15927050 60 17550667055533822316
16087824 20 18268995298648298305
18681886 176 18337667624509557920
20642791 35 18272923955728324961
21236236 1 18202286862120763001
21267235 1 18340492265517983083
221357 26 18060138739497394360
23402539 116 18343299292638453646
23559900 14 18270674397713787033
3004659 81 18333729152363363760
335352 9 18342453747734635725
34797466 226 17203334433950299452
34934 24 18411134723714166919
350125 39 18410292519229210592
3545911 37 18409167701532618886
4073 2 17822579416794069066
4325135 7 18410293596885927580
4340502 62 16878229688439012203
5486654 2 18411136948006027442
59755656 215 18341898468107794390
59755656 520 17458340870765381858
6138700 20 18410013238532076940
7226269 152 18410856564467591305

> <PUBCHEM_SHAPE_MULTIPOLES>
482.88
17.79
2.42
0.94
17.29
0.4
0.12
-3.09
3.76
-0.51
-0.71
-0.73
-0.1
-1.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
1014.615

> <PUBCHEM_SHAPE_VOLUME>
274.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$