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- NAME OF DATA SET: van de Waterbeemd (94 descriptors, 59 substituents)
SOURCE: Substituent descriptors compiled by Dr. Han van de
Waterbeemd including disjoint principal properties (DPP's)
ORIGINAL REFERENCE: H. van de Waterbeemd and B. Testa, The
parametrization of lipophilicity and other structural properties in drug design, Adv. Drug
Res. 16, 85-225 (1987)
REMARKS:
H. van de Waterbeemd, N. El Tayar, P.A. Carrupt and B. Testa, Pattern
recognition study of QSAR substituent descriptors, J.Comput,-Aided Des. 3
(1989) 111-132.
Han van de Waterbeemd, Pierre-Alain Carrupt, Bernard Testa, Lemont B.
Kier,
Multivariate data modeling of new steric, topological and CoMFA-derived
substituent parameters. In: Trends in QSAR and Molecular Modeling 92, Ed.
C.G.
Wermuth, Escom, The Netherlands (1993) pp. 69-75.
Han van de Waterbeemd, Gabriele Costantino, Sergio Clementi, Gabriele
Cruciani,
Roberta Valigi, Disjoint principal properties of organic substituents,
In:
Chemometric Methods in Molecular Design, Ed. H. van de Waterbeemd, VCH,
Weinheim (1995) pp. 103-112.
COLUMNS:
Substituent PIAR PIAL FARR FALR FARHL
FALHL K ES ESC UPS VW VTSAR
VTSAL MR PR L B1 B5 SMHL SPHL
SMSW SPSW SMM SPM SME SPE SSTAR
SIM SRM SICH SRCH SIBR F R FNEW
RNEW SF SX IOTA SSAR SSAL E RE
I MUAR MUAL LAMDAR LAMDAL HA HD
HB X0AR X0VAR X1AR X1VAR SB B
FASAL MW2 MW3 DMR C RAND MW
B1OLD B2 B3 B4 LOLD NA NHET NC NHYDR
ESK K0 K1 K3 KSI VX AE DAE
IPSOCAR IPSOCAL SSIAR SSIAL FASAR
Substituent S1 S2 E1 E2 L1 L2
H1 H2
THE DATA:
Br 0.86 0.6 1.116
0.249 1.09 0.2 0
-0.08 0.84 0.65
132 20.55 21.22 8.88
68 3.82 1.95 1.95
0.39 0.23 0.37
0.26 0.27 0.23 0.37
0.26 2.84 0.44 -0.17
0.47 -0.25
0.47 0.44 -0.17 0.72
-0.18 0.45 0.24 2.41
0.08 0.12
0.05 1.97 -2.11 -1.57
-1.97 0 -0.88 0 0
0 1.5 2.461
0.5 0.981 1.3 0.21
-3.588 8.939239 4.307253 2.11
0.09
0.71 79.91 1.95 1.95
1.95 1.95 3.83 1 1
0 0 0.14
0 1.48 1.2 1.76
19.65 1.58 -1.12 -1.134
-0.848 3.311
3.588 -3.311 BR 7.308
-4.285 -4.853 -3.677 1.159
0.776
0.659 -0.408
Cl 0.71 0.39 0.924
0.057 0.94 0.06 -0.01
-0.27 0.65
0.55 107 15.7 16.39
6.03 55.2 3.52 1.8
1.8 0.37 0.23
0.365 0.242 0.37 0.3
0.37 0.24 2.68 0.45
-0.24 0.47
-0.25 0.47 0.41 -0.15
0.72 -0.24 0.44 0.28
2.37 0.06
0.099 0.55 1.97 -1.46
-1.59 -1.93 0 -0.82
0 0 0 1.5
1.632 0.5 0.566 1.2
0.165 -5.817 5.95399 3.285026
0.99
0.087 0.08 35.45 1.8
1.8 1.8 1.8 3.52 1
1 0 0
0.01 0 1.29 1.01
1.57 14.39 0.69 -1.3
-0.794 -0.508
5.54 5.817 -5.54 CL
5.344 -3.553 -4.828 -3.699
0.81
0.724 0.625 -0.4
F 0.14 -0.17 0.391
-0.476 0.37 -0.38 -0.16
-0.78 0.14
0.27 36 6.79 7.54
0.92 26.1 2.65 1.35
1.35 0.34 0.06
0.335 0.151 0.34 0.07
0.34 0.15 3.21 0.52
-0.45 0.54
-0.48 0.54 0.43 -0.34
0.74 -0.6 0.47 0.52
3.1 0.051
0.078 2.71 1.97 1.32
-1.43 -1.9 0 -0.88
0 0 0 1.5
0.878 0.5 0.189 0.8
0.078 -12.184 4.358899 2.668402
-0.66
0.088 0.73 19 1.35
1.35 1.35 1.35 2.65
1 0 0 0
-0.11 0 0.93 0.65
1.21 3.92 0.36 -0.22
0.178 0.464
11.907 12.184 -11.907 F
2.935 -2.385 -4.364 -5.045
-0.266
0.559 0.276 0.034
I 1.12 1 1.437
0.57 1.35 0.59 0.01
0.16 1.08 0.78
190 26.18 26.88 13.94
90.3 4.23 2.15 2.15
0.35 0.18
0.343 0.277 0.36 0.23
0.34 0.28 2.46 0.45
-0.23 0.4
-0.16 0.4 0.4 -0.19
0.65 -0.12 0.39 0.24
2.41 0.095
0.133 -0.36 1.97 -2.63
-1.36 -1.79 0 -0.87
0 0 0
1.5 3 0.5 1.25
1.7 0.302 -2.557 11.26499
5.025206 4.42
0.103 0.19 126.9 2.15
2.15 2.15 2.15 4.23
1 1 0 0
0.25 0 1.73 1.45
2.01 27.97 4.22 0.39
-1.292 -1.006
2.28 2.557 -2.28 I
9.859 -4.859 -4.479 -3.315
1.81
0.818 0.696 -0.411
NO2 -0.28 -0.85
-0.053 -0.92 -0.03 -1.16
0.26 0.28 2.2
0.35 120 20.46 21.04
7.36 75.7 3.44 1.7
2.44 0.71
0.78 0.713 0.814 0.78
0.78 0.71 0.81 4.25
0.6 0.15
0.67 0.1 0.67 0.67
0.16 1 1 0.66 0.4
2.75 0.13 0.17
0.18 -0.64 1.4 -4.13
-3.59 -1.15 -2.04 1
0 2 3.077
1.764 1.443 0.589 3
0.238 0.14 6.783067 3.583307
0.61
0.241 0.01 46.01 1.7
1.7 2.44 2.44 3.44
3 3 0 0
0.84 0.829 2.88 1.38
3.55 19.57 3.01 0.32
-0.137 0.223
19.595 20.18 0.417 NO2
8.622 -5.375 -9.929 -3.029
-1.318
0.546 3.804 -1.121
H 0 0 0.182
0.182 0.23 0.23 0
-1.24 -0.32 0 8
4.62 4.62 1.03 15.5
2.06 1 1 0 0
0 0 0 0 0 0
0.49 0 0 0 0
0 0 0 0 0
0 0 2 0 0
0 0 0
0.03 0 0 0 0
0 0 0 0 0
0 0 0.066 0 1.004988
1.003322 0.03 0.018 0.84
1.01 1 1 1 1
2.06 1 0 0
1 -0.61 0 0 0
0 2.15 0.34 -0.01
-2 0 0 0 0.417
H 0 0 0 0
0 0 0 0
OH -0.67 -1.12
-0.314 -1.47 -0.44 -1.64
0.4 -0.69 -0.08
0.32 49 10.9 11.71
2.85 29.8 2.74 1.35
1.93 0.12
-0.37 0.023 -0.221 0.12
-0.37 0.02 -0.22 1.55
0.28
-0.66 0.24 -0.62 0.24
0.29 -0.64 0.46 -1.89
0.3 0.43
2.79 0.067 0.11 1.53
1.35 0.52 -1.59 -1.66
-0.9 -2.1
1 1 2 1.5
0.947 0.5 0.224 1
0.202 -8.909 4.124318
2.571786 -0.08 0.324 0.69
17.01 1.35 1.35 1.35 1.93
2.74 2 1 0 1
-0.01 0 0.96 0.68
1.24 8.02 1.06
-0.07 -0.322 -0.529
-0.708 8.909 -8.632 OH
3.84 -2.066
-0.528 -5.17 -2.08 0.639
4.2 1.573
SH 0.39 0.28 0.62
0 0.62 -0.23 0.12
-0.17 0.44 0.6
117 20.01 20.66 9.22
64.6 3.47 1.7 2.33
0.25 0.15
0.29 0.26 0.25 0.15
0.25 0.15 1.68 0.2
-0.16 0.27
-0.22 0.27 0.28 -0.11
0.52 -0.26 0.23 0.24
2.41 0.097
0.137 -0.59 1.35 -2.44
-1.33 -1.51 -0.45 -1.1
0 1 0
1.5 1.722 0.5 0.611
1.2 0.231 -4.361 5.750652
3.209801
2.83 0.155 0.7 33.07
1.7 1.7 1.7 2.33
3.47 2 1 0
1 0.01 0 1.35
1.07 1.63 18.5 2.32
-0.23 -1.016 -0.73
4.084 4.36 -4.084 SH
6.428 -2.899 -3.07 -2.39
0.351
0.607 1.745 1.46
NH2 -1.23 -1.19
-0.842 -1.42 -1 -1.54
0.66 -0.63 -0.32
0.35 67 14.91 15.62
5.42 45.5 2.78 1.35
1.97 -0.16
-0.66 -0.087 -0.295 -0.16
-0.69 -0.09 -0.3 0.62 0.2
-0.76 0.17 -0.8 0.17
0.02 -0.68 0.38 -2.52
0.15 0.33
2.47 0.075 0.115 0.33
0.25 0.19 1.53 -1.35
-1.64 -2.25
1 1 3 1.5
1.077 0.5 0.289 1
0.167 -5.635 4.002499
2.520892 1.13 0.269 0.2
16.02 1.5 1.5 1.84
1.84 2.93
3 1 0 2 -0.01
0 0.96 0.68 1.24
12.13 1.83 0.15
-0.822 -0.536 5.358 5.635
-5.358 NH2 4.519 -2.11
1.976
-5.203 -2.623 0.178 4.919
1.566
SO2NH2 -1.82 -1.71
-1.468 -2.09 -1.59 -2.42
1.24 0.41
1.3 0.7 247 39.12
39.7 12.28 171.8 4.02
2.04 3.05
0.46 0.57 0.578 0.582
0.47 0.78 0.58 0.58
2.61 0.4
0.19 0.45 0.12 0.45
0.41 0.19 0.55 1.07
0.44 0.12
2.17 0.145 0.18 -1.06
-1.44 0.42 -3.27 -2.37
-3.56
-4.21 1 1 5
4.207 2.506 2.475 1.159
4.2 0.28 3.226
8.949302 4.310485 -1.28
0.4 0.24 80.09 2.11
2.67 2.67
3.07 3.82 6 4
0 2 1.87 0.977 4.23
1.273 6.21 40.22
6.44 0.97 -0.148 0.249
22.548 23.284 3.503 SO2NH2
12.765
-6.756 -7.014 -1.38
-3.885 0.194 8.309 0.297
CF3 0.88 0.29
1.328 0.75 1.11 0.41
-0.09 1.16 2.08
0.9 111 26.5 27.18
5.02 87.3 3.3 1.99
2.61 0.43 0.54
0.464 0.538 0.46 0.54
0.46 0.53 2.61 0.38
0.19 0.4
0.11 0.4 0.38 0.19
0.64 0.76 0.42 0.17
2.47 0.142
0.187 -0.6 -2.01 2.94
-2.61 -1.94 0 -0.7
0 0 0 4
2.134 1.75 0.817 3.4
0.15 3.93 8.307226 4.101764
-2.38
0.017 0.46 69.01 1.98
2.44 2.44 2.61 3.3
4 3 1 0
1.63 0.977 3.79 0.969
5.63 21.55 2.19 -0.76
0.602 1
31.157 31.893 4.207 CF3
10.138 -7.693 -6.288 -1.415
1.321
0.54 0.816 -1.099
OCF3 1.04 0.41
0.311 -0.845 0.3 -1.1
0.4 0.44 0.65
0.71 160 32.24 33.05
7.86 107.1 4.57 1.35
3.61 0.38
0.35 0.41 0.43 0.38
0.38 0.35 0.32 2.15
0.38 -0.01
0.42 -0.07 0.42 0.38
0 0.84 0 0.41 0.24
2.41 0.145
0.18 1.52 1.39 0.45
-2.36 -2.22 -1.41 -2.61
1 0 0
4.707 2.542 2.207 0.975
4.4 0.21 -3.879 9.220087
4.397002
-1.48 0.28 0.51 85.01
1.35 2.44 2.44 3.33
4.57 5 4
1 0 0.8 2.063
4.75 4.327 3.11 27.42
2.96 -0.78 0.194
0.58 33.563 34.307 -3.602
OCF3 11.299 -3.682 -5.358
-2.681 -0.069 1.321 3.897
-2.057
SO2CF3 0.55 0.07
-1.12 0.44 0.9 0.4
1.14 1 1.45 0.88
288 51.52 52.1 12.86
220.6 4.7 2.03 3.7
0.71 0.8 0.83
0.87 0.81 0.97 0.76
0.86 4.71 0.8 0.26
0.71 0.21 0.71
0.73 0.26 1.33 1.08
0.69 0.24 2.41 0.2
0.25 -0.91
-1.34 0.52 -4.88 -3.64
-3.87 -2.34 1 0 2
6.71 3.56
3.62 1.68 6.6 0.36
4.899 11.535597 5.105364 -3.81
0.26
0.46 133.07 2.11 2.67
2.67 3.64 4.11 7 6
1 0 2.97
3.88 7.06 1.11 9.13
49.64 7.15 0.41 0.734
1.193 46.847
52.78 5.176 SO2CF3 16.95
-8.764 -11.121 -3.14 0.111
-0.536 6.377 -2.997
SCF3 1.44 0.71
0.86 0.24 0.93 0.16
0.4 0.5 1.07 0.73
226 42.18 42.83 13.81
136.4 4.89 1.7 3.94
0.4 0.5
0.46 0.62 0.46 0.63
0.4 0.5 2.1 0.36
0.05 0.45 -0.01
0.45 0.35 0.18 0.86
0.75 0.42 0.24 2.41
0.16 0.2
-0.61 1.39 -2.49 -2.5
-2.37 -1.39 -2.05 0
0 0 4.707
3.356 2.207 1.789 4.6
0.27 -0.178 10.053358 4.658085
0.02
0.05 0.05 101.07 1.7
2.44 2.44 3.69 4.89
5 4 1 0
0.97 2.063 5.14 4.709
3.51 37.9 4.09 -1.07
-0.222 0.163
30.895 31.561 0.099 SCF3
13.233 -4.157 -6.275 -1.935
1.248 0.873 2.454 -1.942
CN -0.57 -0.84
-0.174 -1.041 -0.34 -1.27
0.23 -0.73
0.19 0.4 114 17.38
18.11 6.33 67.1 4.23
1.6 1.6 0.56
0.66 0.622 0.714 0.69
0.66 0.62 0.7 3.3
0.51 0.19
0.57 0.08 0.57 0.51
0.19 0.9 0.71 0.45
0.31 2.61
0.077 0.12 -0.26 -0.02
-0.41 -4.08 -3.63 -1.1
-2.01 1
0 1 2.207 1.447
1.061 0.474 2 0.241
-2.304 5.10098
2.963255 0.23 0.269 0.57
26.02 1.6 1.6 1.6
1.6 4.23 2
1 1 0 -0.01
0.602 1.49 1.179 1.2
17.62 2.45 0.03
-0.715 -0.392 10.315
10.745 -2.027 CN 6.003
-2.385 -8.476
-2.406 -1.621 0.498 3.045
-0.582
SCN 0.41 0.03
0.607 -0.343 0.64 -0.48
0.3 0.14 0.9
0.61 229 31 31.66
13.4 115 4.08 1.7
4.45 0.41 0.52
0.59 0.63 0.48 0.65
0.53 0.52 3.43 0.58
-0.11 0.56
-0.16 0.56 0.36 0.19
0.98 0.76 0.49 0.24
2.41 0.13
0.165 -0.48 1.83 -2.68
-3.01 -2.91 -1.05 -2.03
1 0 1
2.914 2.669 1.561 1.445
3.2 0.21 -1.458 7.621024
3.872656
1.9 0.23 0.53 58.08
1.7 1.7 1.7 4.45
4.08 3 2 1 0
0.17 1.431 2.84 2.527
1.72 33.97 4.16 -0.47
-1 -0.656
11.415 11.944 -1.181 SCN
10.138 -2.651 -7.318 -3.069
0.086 0.767 3.239 -0.981
NCS 1.15 0.49
1.391 0.524 1.54 0.49
0.07 0.14 0.69
0.61 225 31.43 32.01
17.24 115 4.29 1.5
4.24 0.48
0.38 0.58 0.51 0.55
0.49 0.52 0.43 3.31
0.53 -0.11
0.55 -0.16 0.55 0.51
-0.09 1.05 -0.37 0.53
0.24 2.41
0.13 0.165 -0.39 3.7
-3.74 -2.91 -2.86 -0.29
-1.19 1
0 1 2.914 2.669
1.561 1.058 3.2 0.21
-3.965 7.621024
3.872656 5.74 0.16 0.52
58.08 1.5 1.64 1.76
4.24 4.29
3 2 1 0 0.15
1.431 2.8 2.493 1.68
33.97 4.64 0.01
-0.854 -1.247 10.48
10.869 -3.772 NCS 10.212
-1.801
-6.954 -4.035 1.612 0.744
2.354 -0.739
CHO -0.65 -0.84
-0.305 -1.172 -0.42 -1.1
0.32 -0.23
0.62 0.5 113 19.68
20.41 6.88 55.8 3.53
1.6 2.36 0.35
0.42 0.41 0.473 0.35
0.59 0.41 0.47 2.15
0.31 0.1
0.29 0.15 0.29 0.31
0.13 0.57 0.54 0.22
0.14 2.39
0.127 0.152 -0.95 -1.24
0.26 -3.02 -2.58 -1.36
-2.26 1
0 1 2.207 1.486
1.061 0.524 2 0.12
-1.11 5.387021
3.073023 0.72 0.25 0.53
29.02 1.6 1.6 2
2.36 3.53 3
1 1 1 0 0.602
1.67 1.36 1.38 17.81
2.45 0 -0.729
-0.406 10.839 11.27
-0.833 CHO 6.764 -3.235
-5.343 -1.117
-1.713 0.401 3.247 -0.673
COOH -0.32 -0.67
-0.071 -0.938 -0.03 -1.11
0.41 -0.23
0.62 0.5 154 25.43
26.16 6.93 79.3 3.91
1.6 2.66 0.37
0.45 0.41 0.473 0.35
0.59 0.41 0.47 2.15
0.33 0.15
0.3 0.11 0.3 0.33
0.15 0.44 0.66 0.27
0.18 2.36 0.1
0.13 -0.55 -1.65 2.07
-1.3 -1.64 -1.43 -2.33
1 1 3
3.077 1.816 1.443 0.658
3 0.323 0.602 6.709694
3.55742
1.71 0.342 0.68 45.02
1.6 1.6 2.36 2.66
3.91 4 2 1
1 0.73 0.829 2.63
1.13 3.3 23.68 3.07
-0.18 -0.331
0.029 17.707 18.11 0.879
COOH 8.541 -3.91 -5.081
-0.904
-1.254 0.556 5.041 1.343
CONH2 -1.49 -1.71
-1.108 -1.975 -1.26 -2.18
1 -0.23
0.51 0.5 173 28.96
29.69 9.81 94.6 4.06
1.5 3.07 0.28
0.36 0.34 0.71 0.28
0.75 0.28 0.31 1.68
0.37 0.21
0.28 0.08 0.28 0.24
0.14 0.61 0.58 0.28
0.14 2.3 0.11
0.135 -0.9 -1.45 0.8
-3.42 -1.54 -2.65 -3.56
1 1 4
3.077 1.986 1.443 0.743
3 0.444 0.102 6.635511
3.531151
0.35 0.499 0.76 44.03
1.6 1.6 2.42 3.07
4.06 5 2 1
2 0.73 0.829 2.63
1.13 3.3 27.79 3.9
0.11 -0.553
-0.193 15.019 15.603
0.379 CONH2 9.356 -3.653
-5.014
-0.789 -3.443 0.311 7.042
1.084
OCONH2 -1.05 -1.17
-0.875 -1.453 -0.82 -1.58
0.79 0.25
0.57 0.65 182 33.98
34.79 11.28 114.4 4.82
1.35 3.63
0.15 0.2 0.24 0.29
0.19 0.28 0.18 0.28
1.33 0.24 0.05
0.26 0.02 0.26 0.15
0.1 0.2 0.3 0.26
0.15 2.25 0.135
0.17 0.35 4.07 -3.18
-1.11 -1.42 -2.69 -3.31
1 1 5
3.784 2.394 1.981 0.894
4 0.22 -4.83 7.747903
3.91552
-0.11 0.32 0.11 60.03
1.35 1.6 1.6 3.62
4.82 6 3 1
2 0.41 1.806 3.67
3.285 2.25 33.66 4.53
-0.06 -0.468
-0.103 14.146 19.327
-4.553 OCONH2 10.53 -2.121
-3.093
-0.946 -2.526 0.248 6.912
1.026
CH3 0.56 0.5 0.7
0.7 0.89 0.89 0.11
0 0 0.52 101
18.08 18.08 5.65 55.3
2.87 1.52 2.04 -0.07
-0.17 -0.06
-0.13 -0.06 -0.17 -0.06
-0.14 0 -0.04 -0.14
-0.01 -0.16
0 -0.04 -0.13 -0.01
-0.41 -0.01 0.17 2.14
0.076 0.091
-0.7 -1.62 1.64 0.36
0 0 0 0 0
0 1.5 1.5 0.5
0.5 1 0.14 -2.36
3.878144 2.468402 0 -0.02
0.71 15.04
1.52 1.9 1.9 2.04
3 4 0 1 3
-0.01 0 1 0.72 1.27
16.24 2.24 0.01 -1.322
-1.036 2.083 2.36 -2.083
CH3
5.217 -2.336 1.035 -0.686
1.125 0.064 0.013 -0.055
OCH3 -0.02 -0.37
0.262 -0.894 0.28 -1.54
0.44 -0.69
0.23 0.36 149 23.14
23.95 7.87 75.1 3.98
1.35 3.07
0.12 -0.27 0.102 -0.12
0.12 -0.27 0.1 -0.12
1.81 0.26
-0.55 0.3 -0.58 0.3
0.26 -0.51 0.54 -1.68
0.29 0.44
2.82 0.127 0.156 0.31
3.68 -3 -1.3 -1.27
-0.71 -2.17
1 0 1 2.207
1.908 1.061 0.612 2
0.15 -5.191 5.570458
3.142394 0.29 0.24 0.92
31.03 1.35 1.9 1.9
2.87 3.98
5 1 1 3 0.12
0.602 1.96 1.649 1.67
22.11 3.05 0.02
-0.91 2.007 -0.587 -0.671
-4.914 OCH3 7.352 -1.812
-1.103
-4.761 -0.911 1.004 3.084
-0.641
CH2OH -1.03 -1.12
-0.951 -0.951 -0.98 -0.98
0.03 -0.03
0.28 0.53 141 25.17
25.17 7.19 69.8 3.97
1.52 2.7 0
0 0 0 0 0
0.01 0.01 0.31 0 0
0.11 -0.07 0.11 0
0 0 0 0.11
0.15 2.22 0.09 0.11
-0.85 -1.59 1.21
1.73 -0.71 -2.3 -2.3
1 1 2 2.207 1.654
1.061 0.67 2
0.16 -0.417 5.570458
3.142394 -0.39 0.25 0.7
31.03 1.52
1.9 1.9 2.7 3.97
5 1 1 3 0.12
0.602 1.96 1.649
1.67 22.11 3 -0.03
-0.965 -0.624 8.678 9.108
-0.14
CH2OH 7.235 -2.3 -0.203
-0.499 -2.267 -0.178 4.228
1.547
NHCONH2 -1.3 -1.26
-0.881 -1.77 -1.07 -2.18
0.77 0.3
0.6 0.66 216 33
34 13.72 127.6 5.06
1.35 3.61 -0.03
-0.24 0.02 -0.02 -0.01
-0.23 -0.03 -0.24 1.31
0.22
-0.44 0.23 -0.47 0.23
0.04 -0.28 0.53 -1.16
0.23 0.24
2.41 0.135 0.17 0.26
-0.06 0.54 0.29 -1.29
-2.64 -3.59
1 1 6 3.784
2.486 1.917 0.993 4
0.23 -2.721 7.6844
3.894096 0.97 0.34 0.88
59.05 1.84 1.84 1.94
3.61 5.09
7 3 1 3 0.41
1.806 3.67 3.285 2.25
37.77 5.34 0.2
-0.718 -0.353 17.062
17.69 -2.444 NHCONH2 11.396
-2.97
-0.313 -3.547 -2.987
0.494 7.314 1.25
SO2CH3 -1.63 -1.5
-1.169 -1.43 -1.28 -1.78
1.23 0.5
1.45 0.73 285 42.42
43 13.49 188.6 4.11
2.03 3.17
0.52 0.59 0.685 0.728
0.6 0.73 0.64 0.73
3.68 0.55
0.18 0.59 0.11 0.59
0.54 0.22 0.88 0.85
0.6 0.21 2.35
0.18 0.232 -1.01 0.01
-1.74 -4.75 -4.26 -3.17
-3.73 1
0 2 4.207 2.928
2.475 1.418 4.2 0.31
2.726 8.893818
4.29265 -1.43 0.35 0.23
79.1 2.11 2.67 2.67
3.15 4.37
7 3 1 3 1.89
0.977 4.27 1.302 6.26
44.33 7.05 1.03
-0.37 0.027 19.86 20.596
3.003 SO2CH3 13.825 -6.616
-8.994 -2.657 -3.159
-0.054 6.147 -1.91
SCH3 0.61 0.09
0.811 0.191 0.92 0.1
0.4 -0.17 0.75
0.64 215 33.08 33.73
13.82 104.4 4.3 1.7
3.26 0.07
-0.22 0.142 0.063 0.1
-0.2 0.14 0.06 1.56
0.15 -0.2
0.3 -0.38 0.3 0.2
-0.18 0.68 -1.3 0.16
0.1 2.16 0.15
0.186 -0.8 -0.54 -0.65
-1.34 -1.45 -0.69 -1.61
0 0 0
2.207 2.722 1.061 1.833
2.2 0.21 -2.046 5.923681
3.273868
2.78 0.01 0.06 35.09
1.7 1.9 1.9 3.26
4.3 5 1 1 3
0.29 0.602 2.35 2.039
2.06 32.59 4.15 -0.29
-1.326
-1.004 3.848 4.278 -1.769
SCH3 9.575 -2.388 -1.694
-3.296
0.655 0.514 1.296 -0.728
NHCH3 -0.47 -0.67
-0.246 -1.113 -0.14 -1.26
0.73 -0.58
0.18 0.39 165 27.34
28.05 10.33 73 3.53
1.35 3.08
-0.3 -0.84 -0.05 -0.57
-0.31 -0.96 -0.1 -0.46
-0.81
-0.11 -0.74 0.13 -0.76
0.13 -0.11 -0.74 0.39
-3.07 0.15
0.34 2.5 0.09 0.115
-0.11 1.31 -1.73 1.69
-1.01 -1.71
-2.61 1 1 2
2.207 2 1.061 0.75
2 0.17 -3.304
5.481788 3.108958 1.39
0.27 0.6 30.05 1.5
1.9 1.9 3.08
3.53 6 1 1 4
0.12 0.602 1.96 1.649
1.67 26.22 3.74
0.16 -1.16 -0.837 4.939
5.37 -3.027 NHCH3 7.477
-1.542
3.527 -5.081 -1.494 0.558
4.809 1.284
C2H 0.4 0.48 0.492
0.492 0.13 0.13 -0.02
-0.03 0.7
0.58 148 13.06 13.06
9.55 74.1 4.66 1.6
1.6 0.21 0.23
0.26 0.32 0.2 0.23
0.2 0.23 1.3 0.19
0.03 0.29 -0.04
0.29 0.19 0.05 0.42
0.21 0.17 0.28 2.52
0.09 0.11
-0.31 -0.54 0.28 -0.77
-0.78 0 0 0 0
1 2.207 1.577
1.061 0.539 2 0.171
-2.804 5.002999 2.925187 2.09
0.074
0.38 25.03 1.6 1.6
1.6 1.6 4.66 3 0
2 1 -0.01
0.602 1.56 1.249 1.27
21.73 3.76 0.79 -0.938
-0.615
7.627 8.057 -2.527 C2H
6.879 -2.291 -3.014 -1.177
0.478
0.283 0.42 0.236
CH2CN -0.57 -0.86
-0.522 -0.522 -0.61 -0.61
0.39 1.14
1.45 0.89 207 31.57
31.57 10.11 107.1 3.99
1.52 4.12
0.16 0.01 0.21 0.19
0.2 0.06 0.16 0.18
1.3 0.22 -0.19
0.2 -0.27 0.23 0.21
-0.18 0.56 -0.75 0.25
0.23 2.2
0.11 0.14 -0.53 -0.62
0 -3.6 -1.15 -2.21
-2.21 1 0
1 2.914 2.154 1.561
0.931 3 0.21 -2.237
5.200961
3.001851 -0.64 0.25 0.85
27.05 1.52 1.9 1.9
4.12 3.99
5 1 2 2 0
1.431 2.49 2.243 1.31
31.71 4.31 -0.01
-1.083 -0.74 10.869
11.398 -0.515 CH2CN 9.58
-2.521
-2.554 -2.594 -1.506
-0.096 3.59 -0.812
C2H3 0.82 0.19
0.856 0.856 1 1
-0.02 -0.26 0.6 0.65
168 22.3 22.3 10.99
83.6 4.29 1.6 3.09
0.05 -0.02
0.13 0.17 0.08 0.03
0.08 0.09 0.56 0.1
-0.1 0.11
-0.15 0.11 0.07 -0.08
0.19 -0.33 0.04 0.17
2.34 0.09
0.11 -0.9 -1.17 0.21
0.2 -0.4 0 0 0
0 0 2.207
1.784 1.061 0.697 2
0.212 -2.11 5.200961 3.001851
2.11
-0.025 0.7 27.05 1.6
1.6 2 3.09 4.29 5
0 2 3 0.02
0.602 1.74 1.43 1.45
26.03 3.59 0.04 -1.174
-0.851
5.464 5.894 -1.833 C2H3
7.902 -2.388 -0.809 -1.042
1.249
0.034 -0.118 0.005
COCH3 -0.55 -0.62
-0.075 -0.942 -0.2 -1.01
0.48 0.05
0.75 0.58 206 32.54
33.27 11.18 107 4.06
1.6 3.13
0.38 0.5 0.36 0.469
0.44 0.58 0.36 0.47
1.65 0.28
0.19 0.3 0.2 0.3
0.32 0.2 0.5 0.9
0.19 0.14 2.39
0.141 0.2 -0.97 -1.11
-0.04 -2.9 -2.77 -1.81
-2.72 1
0 1 3.077 2.408
1.443 0.954 3 0.21
-0.398 6.56125
3.504755 0.37 0.28 0.24
43.05 1.9 1.9 2.36
2.93 4.06
6 1 2 3 0.74
0.829 2.67 1.17 3.34
31.9 4.32 -0.02
-0.776 -0.416 12.331
12.916 -0.121 COCH3 10.033
-4.151
-5.426 -0.628 -1.343
0.463 3.756 -0.826
COOCH3 -0.01 -0.3
0.317 -0.55 0.33 -0.6
0.48 0.36 0.94
0.68 255 37.67 38.4
12.87 119.1 4.73 1.64
3.36 0.37
0.45 0.349 0.441 0.41
0.65 0.35 0.44 2
0.33 0.15 0.32
0.11 0.32 0.33 0.15
0.53 0.62 0.23 0.19
2.37 0.2
0.254 -0.57 -1.62 1.95
-1.92 -1.75 -1.69 -2.61
1 0 2
3.784 2.816 1.981 1.066
4 0.24 0.014 7.6844
3.894096
0.12 0.27 0.6 59.05
1.9 1.9 2.36 3.36
4.85 7 2 2
3 0.88 2.408 3.63
1.118 3.73 37.77 5.05
-0.09 -0.588
-0.207 16.367 17.051
0.291 COOCH3 12.236 -4.746
-5.125
-0.959 -0.49 0.565 4.198
-0.953
OCOCH3 -0.64 -0.27
-0.261 -2.537 -0.36 -0.6
0.66 -0.23
0.35 0.5 255 37.59
38.2 12.47 119.1 4.74
1.35 3.67
0.39 0.31 0.32 0.38
0.25 0.31 0.26 0.16
2.56 0.4 -0.1
0.38 -0.23 0.38 0.41
-0.07 0.7 -0.04 0.41
0.46 2.8
0.135 0.17 0.34 3.78
-3.02 -1.72 -1.81 -2.27
-4.58 1
0 2 3.784 2.316
1.917 1.112 4 0.24
-5.052 7.6844
3.894096 -0.28 0.41 0.04
59.05 1.35 1.9 1.9
3.68 4.87
7 2 2 3 0.39
1.806 3.63 3.248 2.21
37.77 4.99 -0.15
-0.593 -0.228 16.262
16.89 -4.775 OCOCH3 10.899
-1.694
-4.561 -2.969 -1.715
0.855 5.473 -1.202
CH2COOH -0.72 -0.86
-0.419 -0.419 -0.45 -0.45
0.74 0.37
0.8 0.68 247 39.62
39.62 11.88 119.3 4.74
1.52 3.78
0.08 0.15 0.14 0.3
0.12 0.22 0.09 0.23
1.08 0.18 0.09
0.31 0.03 0.31 0.15
0.1 0.47 0.42 0.2
0.24 2.41 0.14
0.175 -0.72 -1.56 1.46
1.86 -1.68 -2.53 -2.53
1 1 3
3.784 2.563 1.917 1.135
4 0.24 -0.389 7.6844
3.894096
-0.87 0.27 0.24 59.05
1.6 2.16 2.35 3.75
4.69 7 2 2
3 0.39 1.806 3.63
3.248 2.21 37.77 4.97
-0.17 -0.843
-0.478 17.862 18.49
-0.112 CH2COOH 11.514 -2.723
-2.577
-1.066 -1.396 -0.191
5.615 1.031
OCH3COOH -0.79 -0.95
-0.582 -1.16 -0.46 -1.16
0.88 0.23
0.55 0.64 296 45.32
46.13 13.99 139.1 5.1
1.35 4.1
0.05 0.05 0.13 0.22
0.07 0.09 0.08 0.15
0.78 0.15
0.04 0.18 -0.02 0.18
0.15 0.05 0.1 0.15
0.19 0.24
2.41 0.125 0.16 0.23
3.48 -2.97 2.34 -1.05
-3 -3.62 1
1 4 4.492 2.971
2.676 1.274 3 0.27
-5.145 8.662563
4.217913 -0.7 0.34 0.27
75.04 1.43 2.07 2.24
3.77 5.05
8 3 2 3 0.42
2.839 4.59 4.171 2.17
43.64 5.85 -0.08
-0.579 -0.208 21.914
22.582 -4.868 OCH2COOH 12.55
-1.575
-1.464 -0.77 -1.928 0.235
6.932 0.708
NHCOCH3 -0.97 -1.03
-0.589 -1.47 -0.85 -1.82
1.06 0.4
0.6 0.69 270 41.41
42 14.93 140 5.09
1.35 3.61 0.21
0 0.144 0.002 0.19
-0.2 0.14 0 1.4
0.28 -0.26 0.28
-0.35 0.28 0.28 -0.26
0.77 -1.43 0.25 0.24
2.41 0.145
0.18 -0.03 1.58 -1.88
-3.65 -3.81 -2.54 -3.71
1 1 3
3.914 2.908 2.268 1.204
4 0.27 -2.943 7.619711
3.872211
0.82 0.35 0.33 58.06
1.5 1.9 1.94 3.61
5.15 8 2 2
4 0.39 1.802 3.63
3.248 2.21 41.88 5.78
0.09 -0.843
-0.478 14.625 15.254
-2.666 NHCOCH3 12.149 -2.341
-2.794
-4.039 -2.421 0.523 6.45
0.827
NHCOOCH3 -0.37 -0.6
-0.067 -0.12 -0.25 -0.25
0.75 0.65
0.8 0.77 264 46.54
47.1 16.53 152.1 5.84
1.45 3.99
0.07 -0.15 0.07 0.06
0.1 -0.12 0.07 -0.15
1 0.17
-0.29 0.24 -0.33 0.24
0.14 -0.28 0.46 -1.16
0.19 0.24
2.41 0.165 0.21 0.2
1 0.1 -0.03 -1
-2.55 -2.64 1 1
4 4.492 3.316 2.455
1.316 5 0.29 -2.807
8.605812
4.199471 0.49 0.27 0.26
74.06 1.53 2.37 2.62
4.1 5.79
9 3 2 4 0.76
3.495 4.59 2.381 3.3
47.75 6.54 0.06
-0.736 -0.358 18.466
19.163 -2.53 NHCOOCH3 14.053
-2.832
-0.895 -2.997 -0.838
-0.063 6.204 0.872
C2H5 1.02 0.41
1.22 1.22 1.55 1.55
0.13 0.07 0.38
0.56 193 31.54 31.54
10.3 95.5 4.11 1.52
3.17 -0.07
-0.15 -0.077 -0.127 -0.07
-0.15 -0.08 -0.13 -0.1
-0.05
-0.09 -0.01 -0.14 0
-0.05 -0.1 -0.02 -0.44
-0.01 0.16
2.15 0.127 0.161 -0.93
-1.45 0.72 0.39 0 0
0 0 0
0 2.207 2.207 1.061
1.061 2 0.2 -1.417
5.390733
3.074434 0 -0.1 0.23
29.06 1.52 1.9 1.9
2.97 4.11 7
0 2 5 0.13
0.602 2 1.689 1.71
30.33 4.13 -0.01
-1.41 -1.087 3.302 3.733
-1.14 C2H5 8.66 -1.877
1.042
-0.515 1.97 -0.038 -0.154
-0.072
OC2H5 0.38 0.03
0.781 -0.375 0.82 -0.39
0.39 -0.29 0.32
0.48 242 36.6 37.41
12.47 115.3 4.8 1.35
3.36 0.1
-0.24 0.15 -0.03 0.1
-0.24 0.1 -0.14 1.68
0.22 -0.24
0.28 -0.57 0.28 0.22
-0.44 0.61 -1.72 0.28
0.24 2.41
0.12 0.15 -0.03 4.18
-1.38 -1.38 -1.27 -1.17
-2.37 1
0 1 2.914 2.615
1.561 1.2 3 0.23
-5.483 6.712675
3.558473 0.24 0.26 0.53
45.06 1.35 1.9 1.9
3.36 4.92
8 1 2 5 0.23
1.431 2.96 2.631 1.86
36.2 4.92 -0.01
-0.944 -0.601 7.925 8.455
-5.206 OC2H5 10.1 -1.099
-1.278
-4.198 0.209 0.812 3.302
-0.686
N(CH3)2 0.18 -0.3
0.473 -0.683 0.53 -0.72
0.9 -0.45 0
0.43 226 39.77 40.48
15.55 114.4 3.53 1.35
3.08 -0.15
-0.83 -0.095 -0.317 -0.19
-0.83 -0.1 -0.32 -0.62
0.08
-0.92 0.17 -0.88 0.17
0.1 -0.92 0.69 -3.81
0.15 0.34
2.48 0.134 0.191 -0.25
1.07 -1.69 1.61 -1.26
-1.12
-2.14 1 0 1
3.077 2.947 1.443 1.118
3 0.23 -2.36
6.639277 3.532487 1.96
0.24 0.6 44.08 1.5
2.56 2.8 2.8
3.53 9 1 2 6
0.88 0.829 2.96 1.46
3.63 40.31 5.65
0.17 -1.248 -0.888 6.157
6.742 -2.083 N(CH3)2 10.572
-2.64 2.687 -6.346 -0.379
0.781 3.64 -0.905
C3H5 1.14 0.51
1.375 1.375 1.57 1.57
-0.02 1.58 1.35
1.06 187 35.76 35.76
12.23 116 4.14 1.55
3.24 -0.07
-0.21 -0.07 -0.01 -0.07
-0.21 -0.07 -0.21 0.15
-0.03
-0.19 0.01 -0.19 0
-0.03 -0.19 0.18 -0.79
0.03 0.24
2.41 0.12 0.145 -0.94
-1.36 0.52 0.51 -0.14
0 0 0 0
0 2.492 2.492 1.605
1.605 3 0.23 -1.185
6.408588
3.450179 0.87 -0.1 0.86
41.07 1.98 2.24 2.29
2.88 4.14
8 0 3 5 0.55
0.829 2.571 1.5 2.81
33.56 5.36 0.79
-1.526 -1.166 3.723 4.306
-0.909 C3H5 11.076 -3.711
0.982
-1.215 2.164 0.022 -0.292
-0.002
COOC2H5 0.51 0.07
0.836 -0.031 0.87 -0.06
0.41 0.44
0.98 0.71 280 51.13
51.86 17.47 159.3 5.95
1.64 4.41
0.37 0.45 0.41 0.5
0.36 0.47 0.35 0.44
2.26 0.33 0.15
0.3 0.11 0.3 0.33
0.15 0.47 0.67 0.3
0.24 2.41 0.155
0.195 -0.57 -1.59 1.88
-1.85 -1.81 -1.43 -2.8
1 0 2
4.492 3.524 2.481 1.654
4 0.3 -0.021 8.548099
4.180675
0.07 0.28 0.1 73.07
1.9 1.9 2.36 4.29
5.96 10 2 3
5 0.98 3.495 4.695
1.979 3.92 51.86 6.91
-0.12 -0.606
-0.212 17.771 18.524
0.256 COOC2H5 14.572 -3.697
-5.14
-1.023 0.496 0.632 4.124
-0.896
C3H7 1.55 0.8
1.739 1.739 2.09 2.09
0.04 0.36 0.67
0.68 233 45 45
14.96 134.1 4.92 1.52
3.49 -0.07 -0.13
-0.07 0.05 -0.08 -0.13
-0.07 -0.15 -0.12 -0.06
-0.08
-0.01 -0.16 0 -0.06
-0.08 0.14 -0.33 0.01
0.24 2.41
0.125 0.155 -0.92 -1.36
0.57 0.55 0.08 0 0
0 0 0
2.914 2.914 1.561 1.561
3 0.27 -1.486 6.564297
3.505841
0.01 -0.1 0.61 43.09
1.52 1.9 1.9 3.49
5.05 10 0 3
7 0.25 1.431 3
2.667 1.9 44.42 6.03
-0.01 -1.444
-1.101 4.65 5.18 -1.209
C3H7 11.35 -1.278 0.845
-0.516
2.968 0.036 -0.237 -0.03
CH(CH3)2 1.53 0.79
1.739 1.739 2.08 1.96
0.07 0.47 1.08
0.76 250 45 45
14.96 131.8 4.11 1.9
3.17 -0.07 -0.15
-0.082 -0.132 -0.07 -0.15
-0.08 -0.13 -0.19 -0.05
-0.1
0.01 -0.16 0 -0.05
-0.1 0.11 -0.42 -0.01
0.15 2.15
0.159 0.199 -1.06 -1.45
0.42 0.4 0.08 0 0
0 0 0
3.077 3.077 1.443 1.443
3 0.27 -0.935 6.564297
3.505841
0.01 -0.1 0.66 43.09
2.04 2.76 3.16 3.16
4.11 10 0
3 7 0.89 0.829
3 1.5 3.67 44.42
6.03 0 -1.414
-1.054 5.067 5.65 -0.659
CH(CH3)2 12.263 -4.399 1
-0.646
2.919 0.078 -0.209 -0.044
OC3H7 1.05 0.45 1.3
0.144 1.36 0.15 0.39
-0.03 0.45
0.56 271 50.06 50.87
17.06 153.9 6.05 1.35
4.42 0.1
-0.25 0.18 -0.04 0.1
-0.25 0.13 -0.1 1.68
0.22 -0.45
0.28 -0.52 0.28 0.22
-0.45 0.63 -1.77 0.28
0.24 2.41
0.135 0.17 -0.1 4.18
-3.69 -0.73 -1.32 -1.37
-2.57 1
0 1 3.621 3.322
2.061 1.7 3 0.3
-5.632 7.687002
3.894975 0.18 0.27 0.56
59.09 1.35 1.9 1.9
4.3 6.05
11 1 3 7 0.3
2.408 3.96 3.562 1.95
50.29 6.78 -0.04
-0.962 -0.605 9.329 9.928
-5.355 OC3H7 12.927 -0.134
-1.193 -4.448 1.267 0.932
3.454 -0.721
OCH(CH3)2 0.36 0.45 1.3
0.144 1.35 0.02 0.39
0.58 0.7
0.75 269 50.06 50.87
17.06 151.6 4.8 1.35
4.1 0.1
-0.45 0.15 -0.19 0.25
-0.45 0.13 -0.26 1.62
0.3 -0.72
0.27 -0.74 0.27 0.3
-0.72 0.9 -2.88 0.27
0.24 2.41
0.15 0.19 -0.12 4.18
-3.71 -0.54 -1.32 -1.37
-2.57 1
0 1 3.784 3.486
1.917 1.595 4 0.29
-5.691 7.687002
3.894975 0.18 0.27 0.94
59.09 1.35 1.9 3.16
3.61 4.59
11 1 3 7 0.55
1.806 3.96 3.562 2.55
50.29 6.85 0.03
-0.942 -0.578 9.722 10.351
-5.414 OCH(CH3)2 13.233 -1.69
-0.588 -6.218 0.995 0.788
3.454 -0.721
C4H9 2.13 1.22 2.258
2.258 2.63 2.63 0.07
0.39 0.7
0.68 312 58.46 58.46
19.61 173.1 6.17 1.52
4.54 -0.08
-0.16 -0.09 0.03 -0.09
-0.16 -0.08 -0.19 -0.25
-0.06
-0.1 -0.01 -0.15 0
-0.06 -0.11 0.14 -0.46
0.01 0.24
2.41 0.16 0.2 -0.93
-1.27 0.36 1 0.08 0
0 0 0 0
3.621 3.621 2.061 2.061
3 0.35 -1.51 7.557777
3.8512
0.01 0 0.2 57.12
1.52 1.9 1.9 4.42
6.17 13 0 4 9
0.32 2.408 4 3.6
1.99 58.51 7.93 0
-1.462 -1.105
6.055 6.653 -1.234 C4H9
14.33 -0.254 1.064 -0.621
3.995
0.132 0.023 -0.034
C(CH3)3 1.98 1.17 2.258
2.258 2.61 2.37 -0.07
1.54 2.48
1.05 306 58.46 58.46
19.62 168.2 4.11 2.6
3.17 -0.1
-0.2 -0.087 -0.15 -0.08
-0.21 -0.09 -0.15 -0.3
-0.07
-0.13 -0.01 -0.18 0
-0.07 -0.13 -0.11 -0.29
-0.01 0.16
2.16 0.173 0.21 -1.14
-1.5 0.35 0.52 0.08
0 0 0 0
0 4 4 1.75 1.75
4 0.32 -0.57 7.557777
3.8512 0.02 0
0.2 57.12 2.59 2.86
2.86 2.97 4.11 13 0
4 9 1.74
0.976 4 1.111 5.91
58.51 7.92 -0.01 -1.398
-1.001 6.968
7.704 -0.293 C(CH3)3 15.305
-6.877 1.354 -0.528 3.848
0.177 -0.106 0.031
OC4H9 1.55 1.03 1.819
0.663 1.9 0.69 0.45
0.03 0.45
0.58 427 63.52 64.33
21.66 192.9 6.86 1.35
4.79 0.1
-0.32 0.13 -0.1 0.14
-0.34 0.13 -0.16 1.68
0.25 -0.56
0.28 -0.58 0.28 0.25
-0.55 0.72 -2.16 0.28
0.24 2.41
0.145 0.18 -0.15 3.86
-3.58 -0.41 -1.26 -1.57
-2.77 1
0 1 4.328 4.03
2.561 2.2 3 0.36
-5.723 8.551023
4.181628 0.13 0.28 0.09
73.12 1.35 1.9 1.9
4.79 6.99
14 1 4 9 0.32
3.495 4.96 4.533 1.89
64.38 8.75 0.03
-0.973 -0.607 10.762 11.413
-5.446 OC4H9 15.554 0.962
-0.895 -5.077 2.335 1.043
3.66 -0.784
NHC4H9 1.45 0.68 1.311
0.444 0.44 0.36 0.67
0.42 0.65
0.7 385 67.72 68.43
24.26 206.1 6.88 1.35
4.87 -0.34
-0.51 -0.33 -0.23 -0.34
-0.51 -0.32 -0.31 -1.08
-0.28
-0.25 -0.21 -0.3 -0.21
-0.28 -0.25 -0.23 -1.04
-0.2
0.24 2.41 0.155 0.19
-0.2 1.2 -1.7 2.53
-1.27 -2.31
-3.21 1 1 2 4.328
4.141 2.561 2.311 3
0.4 -3.623
8.492938 4.16267 1.37 0.31
0.35 72.13 1.5 1.9
1.9 4.97
7.01 15 1 4 10
0.32 3.495 4.96 4.533
1.89 68.49
9.41 0.13 -1.223 -0.857
9.126 9.776 -3.346 NHC4H9
16.283
0.917 4.063 -0.492 1.348
0.908 5.231 1.206
N(C2H5)2 1.18 0.57 1.511
0.355 1.57 0.32 0.81
2.58 2.5
1.37 412 66.69 67.4
24.85 187.1 4.83 1.35
4.39 -0.23
-0.9 -0.1 -0.59 -0.24
-0.99 -0.15 -0.53 0.19
0.02 -0.89
0.07 -0.9 0.07 0.01
-0.91 0.23 -3.78 0.06
0.24 2.41
0.19 0.235 -0.37 1.31
-2.1 1.06 -1.25 -2.05
-3.24 1 0
1 4.492 4.361 2.519
2.27 5 0.36 -2.61
8.492938 4.16267
1.96 0.31 0.51 72.13
1.43 2.51 2.8 4.6
4.79 15 1 4
10 1.82 2.291 4.96
1.528 6.29 68.49 9.41
0.15 -1.317
-0.916 8.855 9.936 -2.333
N(C2H5)2 17.661 -4.007 3.734
-5.862 1.611 0.948 4.366 -1.035
C5H11 2.67 1.62 2.777
2.777 3.17 3.17 0.07
0.4 0.71
0.68 393 71.92 71.92
24.26 213.1 6.97 1.52
4.94 -0.08
-0.16 -0.09 0.04 -0.09
-0.15 -0.08 -0.15 -0.23
-0.06
-0.1 -0.03 -0.15 0
-0.06 -0.08 -0.1 -0.33
-0.01 0.24
2.41 0.145 0.18 -0.93
-1.23 0.26 1 0.1 0
0 0 0 0
4.328 4.328 3.105 2.161
3 0.42 -1.522 8.434453
4.143538
0.01 0 0.67 71.14
1.52 1.9 1.9 4.94
7.11 16 0 5
11 0.34 3.495 5
4.571 1.93 72.6 9.83
0 -1.473 -1.107
7.488 8.139 -1.245 C5H11
16.652 0.907 1.166 -0.307
5.001
0.211 0.023 -0.034
C6H5 1.96 2.15 1.84
1.84 1.9 1.9 0.45
2.55 2 0.57
426 48.42 48.42 25.36
190 6.28 1.71 3.11
0.06 -0.01
0.04 0.05 0.09 0.04
0.05 0.02 0.6 0.1
-0.05 0.12
-0.11 0.12 0.08 -0.08
0.25 -0.37 0.06 0.24
2.41 0.164
0.236 -1.03 -0.85 -0.62
0 -0.38 0 0 0
0 0 4.61
3.89 3.1 2.16 3
0.47 -1.553 8.78123 4.256346
4.31 -0.01
0.74 77.11 1.7 1.7
3.11 3.11 6.28 11 0
6 5 0.51
3.49 3.55 0.78 2.87
62.93 9.3 0.78 -1.276
-0.861 11.666
12.518 -1.276 C6H5 16.333
-2.924 -0.763 -1.067 3.626
0.545 0.349 -0.211
OC6H5 2.08 0.47 1.401
0.245 1.29 0.08 0.11
0.75 0.75
0.8 474 53.48 54.29
27.68 219.8 4.51 1.35
5.89 0.25
-0.03 0.32 0.055 0.23
-0.35 0.26 0.05 2.43
0.38 -0.4
0.4 -0.48 0.4 0.34
-0.35 0.76 -1.29 0.39
0.24 2.41
0.165 0.21 -0.38 3.86
-3.82 1.16 -1.38 -0.42
-2.65 1
0 1 5.32 4.295
3.578 2.319 4 0.43
-5.855 9.649352
4.53244 4.69 0.27 0.11
93.11 1.35 3.11 3.11
5.89 4.51
12 1 6 5 0.53
4.712 4.468 1.34 2.88
68.8 9.92 0.6
-0.869 -0.469 16.207 17.024
-5.578 OC6H5 17.396 -1.283
-2.625 -4.764 1.649 1.26
2.893 -0.473
NHC6H5 1.37 0.2 0.893
0.026 0.87 -0.25 0.64
0.8 0.75
0.82 490 57.68 58.39
30.04 223 4.53 1.35
5.95 -0.12
-0.4 -0.07 -0.16 -0.11
-0.41 -0.12 -0.27 0.13
0.01
-0.85 0.3 -0.86 0.3
-0.02 -0.38 0.65 -1.58
0.3 0.24
2.41 0.17 0.215 -0.1
1.3 -1.7 1.11 -1
-2.19 -3.09 1
1 2 5.32 4.387
3.578 2.411 4 0.38
-3.581 9.597916
4.516319 5.69 0.31 0.11
92.12 1.5 3.11 3.11
5.95 4.53
13 1 6 6 0.53
4.712 4.468 1.34 2.88
72.91 10.74
0.88 -1.119 -0.719 14.569
15.388 -3.304 NHPh 17.863
-1.159 1.082 -4.848 0.829
0.981 5.126 1.242
C6H11 2.51 1.62 2.932
2.932 3.28 3.28 -0.02
0.79 1.4
0.87 426 76.14 76.14
26.69 225 6.17 1.91
3.49 -0.15
-0.22 -0.1 0 -0.15
-0.2 -0.15 -0.13 -0.26
-0.02 -0.1
0 -0.15 0 -0.13
-0.1 0.16 -0.42 0.02
0.24 2.41 0.16
0.2 -0.93 -1.25 0.2
0.62 0 0 0 0
0 1 4.613 4.613
3.105 3.105 3 0.489
-1.138 9.228759 4.399759 1.38
-0.148
0.53 85.17 2.04 3.16
3.16 3.49 6.17 17 0
6 11 0.33
4.669 6 5.52 1.81
75.83 11.03 0.77 -1.48
-1.138 7.982
8.833 -1.251 C6H11 18.812
-1.009 1.201 -0.634 5.112
0.136
-0.095 0.215
COC6H5 1.05 0.36 1.064
0.197 0.81 0 0.67 1
1.25 0.88
531 62.88 63.61 30.33
218.8 5.81 1.6 5.98
0.34 0.43
0.362 0.456 0.34 0.43
0.36 0.46 1.76 0.3
0.16 0.35
0.09 0.35 0.3 0.16
0.7 0.66 0.33 0.24
2.41 0.2 0.245
-0.99 -0.29 -1.33 -3.04
-2.03 -2.29 -3.2 1
0 1 6.19
4.795 4.016 2.615 5
0.4 -0.352 10.252804 4.719491
4.11
0.31 0.51 105.12 2.36
3.11 3.11 5.98 4.57
13 1 7 5
0.62 6.021 5.152 1.126
3.16 78.59 11.36 0.73
-0.735
-0.297 21.886 22.046 -0.075
COC6H5 19.703 -2.742 -5.321
-1.292 0.944 0.844 4.308 -0.999
CH2CH2C6H5 2.66 1.65
2.878 2.878 3.1 3.1
0.05 0.38 0.69
0.7 536 66.1 66.1
34.65 270 8.33 1.52
3.58 -0.1 -0.2
-0.02 -0.07 -0.09 -0.29
-0.07 -0.12 -0.06 -0.1
-0.25
0.02 -0.3 0 -0.03
-0.01 0.19 -0.14 0.04
0.24 2.41
0.165 0.21 -0.91 -1.3
0.2 0 0 0 0
0 0 0 6.027
5.301 4.078 3.118 3
0.46 -1.407 10.254755 4.720089
4.3
0 0.43 105.16 1.52
3.11 3.11 3.16 8.33
17 0 8 9
0.59 6.021 5.471 1.926
3 91.11 13.04 0.73
-1.413 -1.018
14.297 15.107 -1.13 CH2CH2Ph
20.018 0.251 0.929 -0.994
5.034 0.249 0.004 -0.025
Last updated: March 15, 2001
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