60012491
  -OEChem-04232404593D

 26 26  0     0  0  0  0  0  0999 V2000
    3.0815    0.0084   -0.0009 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.4019    1.6116    0.0006 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -0.5231    1.2636 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5440   -0.5434   -1.2648 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4435   -0.3014   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3396   -0.1107   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8947   -0.3997   -0.0019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7473   -0.2528   -1.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7479   -0.2548    1.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.1574   -1.2088 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6435   -0.1594    1.2073 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4948   -1.7943    0.0119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6675    0.7236   -0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2282    2.1535   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2751   -0.2867   -2.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2761   -0.2904    2.1567 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.1130   -2.1618 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1638   -0.1175    2.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1705   -2.3411    0.9036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1804   -2.3534   -0.8756 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5894   -1.7639    0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7484    0.5894    0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6222    2.6586    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424    2.2770   -0.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6251    2.6603   -0.8860 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3589    1.8490    0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2 26  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  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 12  1  0  0  0  0
  7 13  2  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60012491

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 1.49
10 -0.15
11 -0.15
12 0.14
13 -0.29
14 0.14
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.68
22 0.15
26 0.5
3 -0.65
4 -0.65
5 0.03
6 -0.01
7 -0.17
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0393B7CB00000001

> <PUBCHEM_MMFF94_ENERGY>
30.7674

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.577

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 15841554076073883594
11132069 177 16153702158824232466
11206711 2 15841560626009864793
11543360 7 18341055223707729342
12032990 46 16487264286860932198
12138202 97 18059286574893464911
124424 183 17775280521925181239
12491281 212 18113625551496983881
12932764 1 17749102279506992694
13296908 3 17775571935287507286
13675066 3 17846771910677802058
13760787 5 15913334593234203606
14144814 61 16515406282699743636
14289901 80 18337670913921847746
15309172 13 15936131850308166193
15775835 57 17968660402626564233
16945 1 18410012117788361703
18186145 218 18114179731084923748
19026448 4 18272373078790594758
19026448 5 18260827107187312474
19422 9 18040432191775080906
200 152 16805609218005321707
201361 129 18115024078626484385
20279233 1 16702293559875954978
20281475 54 16660365895816728794
20645476 183 17560238166856383292
20645477 56 18339088090606630877
20645477 70 16486977245886012374
22094290 60 18412828014559701663
23402539 116 18334004008336145791
23493267 7 18131074779655231347
23557571 272 18202014213533694277
23559900 14 18130510713205693254
2748010 2 15552734460431720714
3286 77 18114732819993822074
57812782 119 18202844361491179371
581208 293 16443338802011253170
77492 1 17676206866420212435

> <PUBCHEM_SHAPE_MULTIPOLES>
274.35
7.17
1.43
1.21
1.64
0.53
0
0.8
0.02
-1.47
0
0.65
-0.17
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
553.054

> <PUBCHEM_SHAPE_VOLUME>
161.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$