33606
  -OEChem-04252401253D

 28 28  0     1  0  0  0  0  0999 V2000
   -1.9277    2.0976    0.7863 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0582    1.0387   -1.2356 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7134   -1.3023   -0.0477 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0401   -0.4269    0.8944 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4174   -0.1954    0.6811 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4155   -1.1397   -1.5004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0588   -2.7027    0.3359 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9839    0.5768    0.3667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8316    1.0247   -0.0351 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2808    0.4011    0.0486 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1123    1.5358   -0.4818 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0054   -0.9077    0.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3269   -0.8378    1.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0748   -0.4754    1.4995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0727   -0.1520   -1.8204 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3727   -1.8430   -1.7962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3013   -1.3876   -2.0970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -3.3837    0.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2550   -2.7999    1.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9540   -3.0396   -0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6041    1.5897    0.2551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2026    2.9057    0.3030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9604    1.7273    0.1837 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    1.2889   -1.4759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    2.4665   -0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3824   -1.2351   -0.7869 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8552   -0.7983    0.8693 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -1.7067    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 22  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
33606

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.65
10 -0.28
11 0.14
12 0.14
13 0.1
14 0.1
2 -0.57
21 0.15
22 0.5
3 -0.19
4 -0.06
5 -0.1
6 0.09
7 0.09
8 -0.19
9 0.72

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
3 1 2 9 anion
3 10 11 12 hydrophobe
3 3 6 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0000834600000001

> <PUBCHEM_MMFF94_ENERGY>
27.9432

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.426

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18121779426448817359
100427 49 17549258589459082793
10702982 57 18337094671071233095
12423570 1 11586953202294259727
12716758 59 18342731923300646450
12897270 3 17977101580862347210
12932764 1 17844813775152971608
13024252 1 17387125566841905387
15310529 11 18338802346152710210
15775835 57 18186522081370485764
16945 1 18340210802956520155
19837323 101 18130793347406692993
20653085 51 18340212890453128640
21028194 46 18187928318087536549
21524375 3 18199466563176704169
23552423 10 18261390096228196642
305870 269 17978230452517378137
369184 2 18335139846992503122
5084963 1 18340474569925507001
74978 22 18408321082137864810
81228 2 18191863642123293475

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
3.91
2.26
1.09
3.76
0.42
0.31
-1.15
0.25
-1.2
-0.12
-0.36
0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
471.121

> <PUBCHEM_SHAPE_VOLUME>
141

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$