59330533
  -OEChem-04242420233D

 32 32  0     0  0  0  0  0  0999 V2000
   -0.8937   -2.6887   -0.0965 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0682    0.0151    0.7244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0214    1.1085   -0.9917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6236   -0.7805    0.2170 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5427    0.1681   -0.2129 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0265    0.1160    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1543   -1.1887   -0.6300 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2668    0.6180    1.0745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8481    1.1729   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3341   -1.0848   -0.1166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3437    1.2708    0.4200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -1.1311    0.1110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0319    1.2245    0.6473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7243    0.0235    0.4930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8689    0.8727   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2428    0.2838   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2346   -1.0954   -0.7964 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0197   -1.9526    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7222   -1.5606   -1.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3539    0.6296    0.9332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9741    1.6273    1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0461   -0.0589    1.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9211    1.2031   -1.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3234    0.8989   -2.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5467    2.1938   -1.0858 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8387   -1.9991   -0.4102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8586    2.2181    0.5494 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5471    2.1309    0.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0224   -3.2822   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9601    1.8439    0.4116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4301    0.9888   -1.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9256    0.7478   -1.1128 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 16  1  0  0  0  0
  3 32  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 13 14  1  0  0  0  0
 13 28  1  0  0  0  0
 15 16  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
59330533

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
29
4
28
7
25
19
15
21
22
3
11
8
10
23
14
2
12
16
27
24
26
6
9
17
13
5
18
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.28
10 -0.15
11 -0.15
12 0.1
13 -0.15
14 0.08
15 0.34
16 0.66
2 -0.36
26 0.15
27 0.15
28 0.15
29 0.18
3 -0.65
32 0.5
4 -0.57
5 0.14
6 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
4 5 7 8 9 hydrophobe
6 6 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
3

> <PUBCHEM_CONFORMER_ID>
03894FE500000001

> <PUBCHEM_MMFF94_ENERGY>
51.0701

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.509

> <PUBCHEM_SHAPE_FINGERPRINT>
11401426 45 18343576347930162752
11471102 20 18413671301202122376
12119455 92 18040426681574522871
12670546 56 15936680523558485524
12715332 25 17917993914517800703
13380535 76 18342741818721160422
13583140 156 17240775024472058704
13690532 89 18342741793024787506
13760787 5 18340503191672080656
14115302 16 18409454708595908044
14911166 2 18343025497200314020
14993402 34 18412831282618318288
15048467 5 14345804842048159958
15375358 24 18060136574422108498
16945 1 18271821133028663184
18186145 218 18340494360997598461
187816 3 18131634478001794457
19026448 5 16298389097315300402
19784866 170 8286212668681392323
19784866 240 13757815680584844812
200 152 17632576041965078193
20279233 1 18060424642458474698
20645477 56 18337668719510109256
20645477 70 18202008694521987014
20871999 31 18265338489374798118
22713019 99 17988649562383912102
231179 274 17749384836947408629
23402539 116 18341602724663819477
23402655 69 18342453708499720165
23559900 14 18201442510800706032
265663 24 17385720305161259795
2748010 2 17913211141962974952
3060560 45 18341605997397218127
3071541 37 18335985259549153547
3286 77 17489307422182056352
34934 24 18341044211986569314
366044 4 18410571790544800691
3759504 43 17894918467842835234
4047638 21 16805326595750148684
4072396 5 18263627507647986146
4990 188 17846221033444705988
58051976 378 18341047437227401349
633830 44 17531247266056585347
69090 78 18202280320663797494
81539 233 18187923933110784035

> <PUBCHEM_SHAPE_MULTIPOLES>
315.51
9.34
1.88
0.96
5.45
1.24
-0.11
-2.17
-2.06
0.23
-0.11
-0.54
-0.25
0.39

> <PUBCHEM_SHAPE_SELFOVERLAP>
636.435

> <PUBCHEM_SHAPE_VOLUME>
188.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$