56143427 -OEChem-04262408143D 59 61 0 0 0 0 0 0 0999 V2000 4.7843 -0.6568 -2.1075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3536 1.2324 -1.0950 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.0168 -0.6952 0.0012 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8723 1.5735 -2.4025 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0791 1.7474 -0.6418 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1229 -1.1207 0.8414 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8854 -1.2088 -1.3512 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -4.2724 -0.0455 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5443 1.5748 0.0862 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8426 -2.3447 1.1786 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2230 2.8898 -0.0522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2495 1.1377 1.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3244 3.1388 0.9750 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3922 0.2548 1.9641 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2215 1.9344 1.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6595 1.0181 2.3455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2995 -0.5284 -0.9783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1597 -1.1132 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3521 -1.3312 -1.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0723 -2.5008 -0.3149 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3052 -2.5113 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5190 -1.0168 0.8785 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0296 -2.8191 1.8531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2648 -2.7189 -1.3062 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1249 -3.3036 -0.7547 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1151 -3.1118 0.2612 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0725 1.0679 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 1.7102 -1.2146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6962 1.8163 0.8778 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5373 3.1011 -1.3107 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7407 3.2072 0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1610 3.8495 -0.3125 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4808 3.6939 0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6791 2.9314 -1.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3218 0.5605 1.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0909 1.9988 2.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9465 3.9607 0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8878 3.5074 1.9114 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 -0.2943 2.8511 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6415 -0.5000 1.2096 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1891 2.3098 1.6135 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4241 1.3702 0.3394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4305 0.2860 2.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4668 1.6064 3.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3308 -0.4845 -0.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1580 -2.9400 1.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2702 -3.0106 0.1009 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5835 -0.5061 1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7030 -0.5761 0.2969 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0565 -2.3420 2.8386 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9430 -3.9003 2.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0765 -3.3589 -1.6428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0786 -4.3864 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5110 -1.4261 1.4519 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 1.1475 -1.9994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1477 1.3365 1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0845 3.6016 -2.1616 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2248 3.7903 1.5596 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1948 4.9325 -0.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 22 1 0 0 0 0 3 27 1 0 0 0 0 8 26 2 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 23 1 0 0 0 0 10 26 1 0 0 0 0 10 54 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 15 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 16 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 18 1 0 0 0 0 17 19 2 0 0 0 0 18 20 2 0 0 0 0 18 45 1 0 0 0 0 19 24 1 0 0 0 0 20 25 1 0 0 0 0 20 26 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 28 55 1 0 0 0 0 29 31 2 0 0 0 0 29 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 M END > 56143427 > 1.4 > 1 7 12 80 64 77 34 42 95 44 92 28 37 30 60 97 45 108 73 94 83 53 26 70 91 29 69 66 68 54 4 109 8 19 88 93 111 59 6 43 84 14 33 81 71 21 107 110 49 87 13 63 89 78 52 38 27 25 96 76 58 105 98 23 51 82 99 100 39 102 36 9 31 65 48 74 57 104 24 17 56 46 32 5 85 101 47 106 20 50 62 40 3 103 90 15 10 72 75 18 67 2 35 86 55 11 41 61 22 79 16 > 36 1 -0.18 10 -0.73 11 0.36 12 0.36 17 -0.01 18 -0.15 19 0.18 2 1.45 20 0.09 22 0.11 23 0.3 24 -0.15 25 -0.15 26 0.54 27 -0.01 28 -0.15 29 -0.15 3 1.2 30 -0.15 31 -0.15 32 -0.15 4 -0.65 45 0.15 5 -0.65 52 0.15 53 0.15 54 0.37 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.65 7 -0.65 8 -0.57 9 -0.85 > 10.4 > 9 1 10 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 6 17 18 19 20 24 25 rings 6 27 28 29 30 31 32 rings 7 9 11 12 13 14 15 16 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0358AE4300000001 > 54.9567 > 45.709 > 10042902 136 9583516546953269227 10439779 11 18336824285673726672 10764073 3 18189317014912836434 10908659 184 18040729034899989057 11374522 165 18200296754880649664 11720765 8 17623853422543085151 12107183 9 18261656143983165106 12422481 6 18187354450770152648 12925494 130 17756432561424080621 13636023 20 17917418839644511763 14223995 32 18263361408506774540 14251764 38 18408322207203090123 14347329 18 18115324339811324678 144659 39 18114730625107440760 14904385 31 18263087772024779269 15968369 153 18267312117653741415 16708801 149 18334857251003474349 19053607 189 18335707139058368173 21033648 144 18129676320939746319 21033648 29 18410020952510099243 21388113 180 18340486763279709720 21859007 373 18410299142169111942 22121540 332 18412829084270342364 2838139 119 18412545405374657967 3459 39 18270950340787957600 376196 1 18411142398636621955 508180 173 17976279948886598058 508706 21 18334021601060338235 550186 83 17022910008148164948 6371009 1 18261384616029008845 7918774 8 11747198144455766968 > 628.81 16.62 5.41 2.02 11.65 0.81 0.06 -15.21 3.15 1.97 0.28 -2.38 -0.12 3.62 > 1280.313 > 362.9 > 2 5 10 $$$$