70553929
  -OEChem-04182400493D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.2449   -0.3976    0.2465 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4448    1.7990    0.5248 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4264    0.7945    0.0469 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8938   -0.4194   -0.0700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878   -0.4041    0.1428 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -0.0342   -1.1597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2836   -0.7968    1.1263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2777   -0.0266   -1.0535 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1071   -0.7892    1.2328 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3436   -0.4290   -0.1813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9518    0.5560   -0.5453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2344    0.9330    0.1651 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2081    0.7541    0.1252 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9905   -1.5396   -0.6006 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5735    0.2576   -2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8780   -1.0990    1.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8489    0.2531   -1.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5769   -1.0840    2.1671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3728    1.4769   -0.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1844    0.1129   -1.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8546    0.0470    0.3369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0184    1.3652    1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8084    1.6567   -0.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699   -1.5828   -0.7035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4451   -2.4446   -0.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9860    2.5889    0.7380 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 13  1  0  0  0  0
  2 26  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 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>
70553929

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
4
3
17
8
13
14
21
15
18
20
19
10
2
5
9
7
11
6
12

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.01
11 0.28
13 0.71
14 -0.3
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.65
24 0.15
25 0.15
26 0.5
3 -0.57
4 0.03
5 0.08
6 -0.15
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
1

> <PUBCHEM_CONFORMER_ID>
0434914900000001

> <PUBCHEM_MMFF94_ENERGY>
44.526

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
11031198 65 18340210777835445972
11132069 177 17240483602662118575
11471102 20 18343302557087677542
11543360 7 18059564832765681967
12119455 92 18410004451245514174
12251169 10 15936410056814783733
12500047 106 18337954592238165771
13538477 17 16702013210349585270
13675066 3 17894920607368992359
13760787 19 17704067404552393047
13760787 5 16415489237541983519
14252887 29 13190330250024997616
14993402 34 16343985822896660817
15375462 189 13623529086435518569
17834072 33 18272926150936394519
17846911 113 17240479212867763015
18186145 218 18187079529634006391
19026448 4 18411426115633064579
19026448 5 18131345298270609647
20645476 183 17274815904330600439
20645477 56 18334015008206255127
20645477 70 18130509630378270638
20871999 31 17774991441157592791
21119208 17 17346600793947189516
22854114 59 17603304839136557061
23402539 116 18261664956464498591
23402655 69 18130787858317058813
23557571 272 18263092161512919875
23559900 14 17822019692355714494
276578 36 16877657942038887258
4047638 21 18408888412583407667
53812653 166 17821444664199434497
69090 78 18335135410423512399
7364860 26 17896307022454017306
8272917 22 18059581230460526166

> <PUBCHEM_SHAPE_MULTIPOLES>
270.51
8.27
1.26
1.07
5.69
0.15
0.02
3.07
-0.12
-0.84
-0.19
0.05
-0.14
0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
559.365

> <PUBCHEM_SHAPE_VOLUME>
155.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$