LIST OF STRUCTURAL ATTRIBUTES (SA) AND THEIR CORRELATION WEIGHTS
Attention! Some SMILES are containing dot (i.e. "."); Dots are replaced by "^"

The total number of SMILES: in train set NsmsTRN=  39  in calibration set NsmsCLB=  17 Nact=110 NactSFk=110

SMILES is used  in the model
ID is number of SA in the completed list of SAs
NSs is the number of SMILES in training set with SA
NSc is the number of SMILES in invisible training set with SA
NVs is the number of SMILES in calibration set with SA

The number of SMILES in training set is 39
The number of SMILES in calibration set is 17

TRN++ : how many times attribute is placed in structures
of the training set where endpoint higher than middle.
TRN-- : how many times attribute is placed in structures
of the training set where endpoint lower than middle.

iTRN++, iTRN--, CLB++, and CLB-- are the analogical data
for invisible training set and calibration set.

 SAk        : CW(SAk)    :        ID  :        NSs :        NSc :        NSv : DEFECT[SAk]: TRN++      : TRN--      : iTRN++     : iTRN--     : CALIB++    : CALIB--    :
$10011000100:     1.94108:           1:           5:           7:           6:      0.0204:           1:           4:           4:           3:           3:           3:
$10011001000:     3.06215:           2:           3:           1:           1:      0.0045:           3:           0:           1:           0:           1:           0:
$10011001100:     0.18372:           3:          18:           8:           5:      0.0073:          10:           8:           1:           7:           2:           3:
$10011001110:     0.87274:           4:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
$10011101100:    -0.25487:           5:           1:           0:           1:      0.0166:           0:           1:           0:           0:           0:           1:
$10111000000:     0.49966:           6:           2:           0:           2:      0.0166:           2:           0:           0:           0:           2:           0:
$10111000100:     0.31423:           7:           2:           5:           1:      0.0025:           2:           0:           5:           0:           1:           0:
$10111001100:     3.50382:           8:           7:           6:           1:      0.0151:           6:           1:           5:           1:           1:           0:
(...(.......:    -1.62111:           9:           2:           0:           0:      1.0000:           1:           1:           0:           0:           0:           0:
(...........:     0.19140:          10:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
+...........:         0.0:          11:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
-...........:         0.0:          12:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
/...........:         0.0:          13:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
1...(.......:     1.62506:          14:          29:          17:          11:      0.0024:          18:          11:           7:          10:           6:           5:
1...........:     4.12015:          15:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
2...(.......:     1.68917:          16:          11:          15:           7:      0.0072:           9:           2:          10:           5:           5:           2:
2...........:     8.99537:          17:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
2...1.......:    -1.05788:          18:           2:           1:           1:      0.0025:           2:           0:           1:           0:           0:           1:
3...(.......:     3.06215:          19:           8:          11:           6:      0.0106:           7:           1:           9:           2:           5:           1:
3...........:     7.37522:          20:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
3...2.......:     0.68357:          21:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
4...(.......:     1.93429:          22:           2:           2:           0:      1.0000:           1:           1:           0:           2:           0:           0:
4...........:     0.99752:          23:          36:          27:          16:      0.0003:          25:          11:          16:          11:          10:           6:
5...........:     1.44025:          24:           8:           3:           0:      1.0000:           6:           2:           1:           2:           0:           0:
=...(.......:     1.12961:          25:          30:          25:          12:      0.0015:          22:           8:          16:           9:           9:           3:
=...........:    -0.50071:          26:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
=...2.......:     0.87617:          27:           6:           0:           5:      0.0128:           1:           5:           0:           0:           1:           4:
=...3.......:     2.74774:          28:           2:           1:           0:      1.0000:           1:           1:           0:           1:           0:           0:
=...4.......:    -0.25164:          29:           1:           1:           0:      1.0000:           1:           0:           0:           1:           0:           0:
@...........:    -1.06589:          30:           6:          11:           3:      0.0025:           5:           1:          10:           1:           3:           0:
@@..........:    -0.55866:          31:           9:          10:           4:      0.0003:           8:           1:           9:           1:           4:           0:
C...(.......:     0.37298:          32:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
C...........:    -0.31644:          33:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
C.../.......:         0.0:          34:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
C...1.......:     1.69074:          35:          29:          23:          12:      0.0009:          20:           9:          16:           7:           9:           3:
C...2.......:    -0.18358:          36:          12:           3:           6:      0.0025:           5:           7:           1:           2:           1:           5:
C...3.......:    -0.37219:          37:           9:           3:           6:      0.0081:           3:           6:           0:           3:           1:           5:
C...4.......:     2.49867:          38:          10:          14:           7:      0.0091:           9:           1:           9:           5:           6:           1:
C...5.......:    -0.55954:          39:           3:           2:           0:      1.0000:           2:           1:           0:           2:           0:           0:
C...=.......:     1.87191:          40:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
C...@.......:     0.25410:          41:           6:          11:           3:      0.0025:           5:           1:          10:           1:           3:           0:
C...@@......:    -0.06322:          42:           9:          10:           4:      0.0003:           8:           1:           9:           1:           4:           0:
C...C.......:     2.49842:          43:          31:          16:          13:      0.0007:          20:          11:           7:           9:           8:           5:
F...(.......:    -0.05838:          44:          30:          15:           8:      0.0079:          20:          10:           7:           8:           4:           4:
F...........:    -0.12612:          45:          30:          15:           8:      0.0079:          20:          10:           7:           8:           4:           4:
F...2.......:     2.62821:          46:          19:          11:           5:      0.0080:          14:           5:           6:           5:           4:           1:
F...3.......:    -1.18649:          47:           3:           2:           0:      1.0000:           2:           1:           1:           1:           0:           0:
F...C.......:     1.56747:          48:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
H...........:     1.18698:          49:          10:          11:           4:      0.0015:           9:           1:          10:           1:           4:           0:
H...@.......:    -0.43633:          50:           6:          11:           3:      0.0025:           5:           1:          10:           1:           3:           0:
H...@@......:     1.93935:          51:           8:          10:           4:      0.0025:           7:           1:           9:           1:           4:           0:
Br..(.......:     2.93333:          52:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
Br..........:     1.00346:          53:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
Cl..(.......:         0.0:          54:           0:           2:           0:      0.0000:           0:           0:           2:           0:           0:           0:
Cl..........:     4.06678:          55:          34:          26:          14:      0.0010:          20:          14:          15:          11:           7:           7:
Cl..1.......:         0.0:          56:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
Cl..C.......:         0.0:          57:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
N...(.......:     1.99625:          58:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
N...+.......:         0.0:          59:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
N...........:    -1.43876:          60:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
N...1.......:    -1.12359:          61:           4:           5:           2:      0.0025:           2:           2:           4:           1:           1:           1:
N...2.......:     2.18892:          62:           7:           2:           1:      0.0151:           5:           2:           0:           2:           0:           1:
N...3.......:     0.06389:          63:          21:          13:           8:      0.0023:          13:           8:           6:           7:           4:           4:
N...4.......:     0.25159:          64:           7:           1:           2:      0.0069:           5:           2:           1:           0:           1:           1:
N...5.......:     3.49609:          65:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
N...=.......:         0.0:          66:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
N...C.......:    -0.37888:          67:          37:          27:          16:      0.0001:          23:          14:          16:          11:          10:           6:
O...(.......:    -0.68576:          68:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
O...-.......:         0.0:          69:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
O...........:    -0.00453:          70:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
O...1.......:     0.56740:          71:           4:           5:           3:      0.0106:           3:           1:           4:           1:           3:           0:
O...2.......:         0.0:          72:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
O...=.......:    -1.18786:          73:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
O...C.......:     0.62479:          74:           6:           8:           4:      0.0081:           5:           1:           5:           3:           4:           0:
S...(.......:         0.0:          75:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
S...........:    -0.19073:          76:           1:           0:           1:      0.0166:           0:           1:           0:           0:           0:           1:
S...C.......:    -1.56242:          77:           1:           0:           1:      0.0166:           0:           1:           0:           0:           0:           1:
[...(.......:         0.0:          78:           0:           1:           1:      0.0000:           0:           0:           1:           0:           0:           1:
[...+.......:         0.0:          79:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...-.......:         0.0:          80:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
[...........:     0.31112:          81:          11:          11:           5:      0.0008:          10:           1:          10:           1:           4:           1:
[...1.......:     3.44170:          82:           9:          10:           4:      0.0003:           8:           1:          10:           0:           4:           0:
[...2.......:         0.0:          83:           0:           1:           0:      0.0000:           0:           0:           1:           0:           0:           0:
[...3.......:    -0.12552:          84:           1:           1:           0:      1.0000:           1:           0:           0:           1:           0:           0:
[...5.......:     5.80837:          85:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
[...@@......:    -4.69099:          86:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
[...C.......:    -0.00394:          87:          11:          11:           4:      0.0031:          10:           1:          10:           1:           4:           0:
[...H.......:    -0.75287:          88:          10:          11:           4:      0.0015:           9:           1:          10:           1:           4:           0:
[...N.......:     0.68253:          89:           7:           5:           4:      0.0051:           6:           1:           5:           0:           3:           1:
[...O.......:     2.87984:          90:           1:           1:           2:      0.0307:           1:           0:           0:           1:           1:           1:
[...[.......:         0.0:          91:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
\...........:         0.0:          92:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
\...C.......:         0.0:          93:           0:           0:           1:      0.0000:           0:           0:           0:           0:           1:           0:
^...........:    -3.00055:          94:          34:          26:          14:      0.0010:          20:          14:          15:          11:           7:           7:
^...C.......:     3.50393:          95:           8:           7:           4:      0.0025:           7:           1:           5:           2:           3:           1:
^...F.......:     3.25483:          96:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
^...Cl......:    -1.75234:          97:          34:          26:          14:      0.0010:          20:          14:          15:          11:           7:           7:
^...N.......:    -0.37543:          98:          14:          16:           3:      0.0107:           7:           7:           9:           7:           2:           1:
^...O.......:     3.18425:          99:          11:           2:           6:      0.0042:           5:           6:           0:           2:           2:           4:
^...[.......:         0.0:         100:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
c...(.......:     0.18524:         101:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
c...........:    -0.68671:         102:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
c...1.......:    -0.56509:         103:          11:           4:           8:      0.0099:           5:           6:           0:           4:           2:           6:
c...2.......:     2.12553:         104:          29:          24:          11:      0.0024:          21:           8:          15:           9:           9:           2:
c...3.......:     0.62413:         105:          35:          25:          15:      0.0003:          23:          12:          16:           9:          10:           5:
c...4.......:     1.87480:         106:          31:          25:          15:      0.0019:          21:          10:          16:           9:           9:           6:
c...5.......:    -0.18570:         107:           7:           3:           0:      1.0000:           5:           2:           1:           2:           0:           0:
c...C.......:    -0.74542:         108:           3:           1:           0:      1.0000:           2:           1:           0:           1:           0:           0:
c...O.......:     1.18411:         109:           1:           1:           0:      1.0000:           0:           1:           0:           1:           0:           0:
c...c.......:     0.37235:         110:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
n...(.......:    -2.12446:         111:           2:           2:           1:      0.0025:           2:           0:           0:           2:           0:           1:
n...........:    -1.62092:         112:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
n...1.......:     0.62232:         113:           9:           3:           6:      0.0081:           4:           5:           0:           3:           1:           5:
n...2.......:    -0.06492:         114:          26:          23:          10:      0.0022:          18:           8:          15:           8:           9:           1:
n...3.......:     2.99887:         115:          14:          12:           9:      0.0074:           9:           5:          10:           2:           6:           3:
n...4.......:     2.18776:         116:          27:          22:          12:      0.0003:          18:           9:          15:           7:           9:           3:
n...5.......:    -0.18252:         117:           4:           3:           0:      1.0000:           3:           1:           1:           2:           0:           0:
n...C.......:         0.0:         118:           0:           0:           1:      0.0000:           0:           0:           0:           0:           0:           1:
n...c.......:     2.31015:         119:          39:          27:          17:      0.0000:          25:          14:          16:          11:          10:           7:
n...n.......:    -4.50380:         120:           1:           0:           1:      0.0166:           0:           1:           0:           0:           0:           1:
o...(.......:     0.56366:         121:           1:           0:           0:      1.0000:           1:           0:           0:           0:           0:           0:
o...........:     2.62966:         122:           1:           1:           0:      1.0000:           1:           0:           0:           1:           0:           0:
o...4.......:         0.0:         123:           0:           1:           0:      0.0000:           0:           0:           0:           1:           0:           0:
o...n.......:     2.94243:         124:           1:           1:           0:      1.0000:           1:           0:           0:           1:           0:           0:
s...(.......:     3.69133:         125:           2:           1:           2:      0.0166:           2:           0:           1:           0:           2:           0:
s...........:     3.56176:         126:          37:          25:          15:      0.0013:          24:          13:          16:           9:          10:           5:
s...1.......:     3.12556:         127:           7:           2:           5:      0.0096:           3:           4:           0:           2:           1:           4:
s...2.......:     2.00447:         128:           4:          11:           5:      0.0213:           4:           0:           9:           2:           5:           0:
s...3.......:     3.75083:         129:           2:           1:           0:      1.0000:           2:           0:           0:           1:           0:           0:
s...4.......:     1.56582:         130:          22:          10:           5:      0.0100:          14:           8:           6:           4:           4:           1:
s...5.......:    -0.00061:         131:           3:           1:           0:      1.0000:           2:           1:           1:           0:           0:           0:
s...c.......:     1.68445:         132:          34:          24:          13:      0.0023:          21:          13:          15:           9:           8:           5:
Threshold=1 Number of SMILES Attributes(SA)=132 Number of active SA=110

* List of attributes which are absent in invisible training set and not blocked:
   1 $10011001110
   2 $10011101100
   3 $10111000000
   4 (...(.......
   5 3...2.......
   6 =...2.......
   7 F...C.......
   8 Br..(.......
   9 Br..........
  10 N...5.......
  11 S...........
  12 S...C.......
  13 [...5.......
  14 [...@@......
  15 ^...F.......
  16 n...n.......
  17 o...(.......

* List of attributes which are absent in calibration set and not blocked:
   1 $10011001110
   2 (...(.......
   3 3...2.......
   4 4...(.......
   5 5...........
   6 =...3.......
   7 =...4.......
   8 C...5.......
   9 F...3.......
  10 F...C.......
  11 Br..(.......
  12 Br..........
  13 N...5.......
  14 [...3.......
  15 [...5.......
  16 [...@@......
  17 ^...F.......
  18 c...5.......
  19 c...C.......
  20 c...O.......
  21 n...5.......
  22 o...(.......
  23 o...........
  24 o...n.......
  25 s...3.......
  26 s...5.......

* List of attributes which are absent in invisible training and calibration sets and not blocked:
   1 $10011001110
   2 (...(.......
   3 3...2.......
   4 F...C.......
   5 Br..(.......
   6 Br..........
   7 N...5.......
   8 [...5.......
   9 [...@@......
  10 ^...F.......
  11 o...(.......
