24980515 -OEChem-05042411113D 44 47 0 1 0 0 0 0 0999 V2000 3.1612 -3.3044 -0.5335 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2894 -0.8646 1.4179 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5362 0.0821 2.2214 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1189 -1.8713 2.0564 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4192 -2.3215 -0.6401 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2047 -0.0273 0.2594 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.7465 -0.1605 -0.0212 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4089 1.8804 0.3782 N 0 0 0 0 0 0 0 0 0 0 0 0 4.6903 0.0556 0.4683 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1475 1.3199 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7702 1.2871 -0.1139 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8705 2.0820 -0.4317 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1379 -1.7065 0.3733 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 1.7486 -0.2788 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7034 3.3815 -0.8805 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2971 3.0617 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4037 3.8742 -1.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1944 -1.2936 0.4014 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5256 -2.7545 -0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1385 -1.9287 -0.4056 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5816 -3.3893 -1.2687 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7504 -2.9765 -1.2406 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5274 -1.4987 -0.3770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9783 0.5260 0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1771 -0.1389 -0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9935 1.8673 0.4788 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3545 0.5768 0.0246 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2240 2.4934 0.5966 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1916 -0.8387 0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9111 0.1635 1.5374 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5467 1.0624 -1.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9010 1.8705 0.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5997 1.1473 -0.0905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 4.0019 -1.1334 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 3.4563 -0.8494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2454 4.8906 -1.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4996 -0.5201 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8673 -4.2067 -1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4690 -3.4812 -1.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9379 0.4364 0.1295 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2677 -1.1752 -0.4073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0778 2.4174 0.6685 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3169 0.1052 -0.1457 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2903 3.5389 0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 3 2 0 0 0 0 2 4 2 0 0 0 0 2 6 1 0 0 0 0 2 13 1 0 0 0 0 5 23 2 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 27 2 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 12 1 0 0 0 0 11 14 2 0 0 0 0 12 15 2 0 0 0 0 13 18 1 0 0 0 0 13 19 2 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 16 17 2 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 41 1 0 0 0 0 26 28 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 24980515 > 0.8 > 3 59 64 7 21 71 66 85 67 50 48 79 77 75 47 61 51 68 34 80 31 24 53 73 62 74 23 38 13 22 76 41 10 29 84 44 49 4 5 78 63 37 8 16 46 60 39 82 19 9 28 58 65 56 2 17 81 54 45 25 42 20 26 6 72 43 52 55 27 12 32 69 1 18 83 33 30 11 40 15 57 70 14 35 36 > 40 1 -0.18 10 0.14 11 0.2 12 -0.14 13 -0.01 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.18 2 1.45 20 0.09 21 -0.15 22 -0.15 23 0.54 24 0.12 25 -0.15 26 -0.15 27 0.16 28 0.16 3 -0.65 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.69 7 -0.55 8 -0.62 9 0.36 > 5.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 5 6 9 10 11 12 rings 6 11 12 14 15 16 17 rings 6 13 18 19 20 21 22 rings 6 8 24 25 26 27 28 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017D2C2300000003 > 92.9712 > 45.775 > 10483366 6 18268167391897792270 10906281 52 17824825788254557168 10937287 8 18194123146955508556 11273773 38 18411420613542789573 11513181 2 17987236625823568933 11578080 2 16589744268808412962 12107183 9 18409442588293124738 12173636 292 17910385422712614806 12403259 118 18337100280377818779 12422481 6 18121190157632106794 12633257 1 17749654260172216098 12788726 201 17110718419791662944 12978246 48 18410854331116882713 13583140 156 17387955514097022667 13965767 371 18125409026434026458 14117953 113 18267582416518659324 14251764 75 18265629851709667453 14294032 229 17988645267976278991 14790565 3 18267026231107073909 15001296 14 18335983168032286977 15082195 135 18269537464689855079 15142526 21 17968376869943359377 15297060 5 17988650704565514992 15961568 22 18261114041590157437 1601671 61 18410852149077622314 16760501 71 18409454674468219683 18681886 176 18341890818401788128 20739085 24 18267302032510997234 21033648 144 18042113414205950773 21197605 99 18189627201444818699 21716022 299 15337454262964669783 21864079 5 18338517563798078095 22122407 14 18188214302932746513 22149856 69 17988933237460194595 23559900 14 18129658587378308195 245318 6 18042702761028763373 3388396 114 16902700723789996197 3411729 13 18333455339112164309 38570 142 18041293165826082412 397830 11 18189072953881324393 469060 322 13624644077505322899 474 4 18410290290273104779 5081480 168 18056765316841484214 513532 50 18059584546654969686 54076057 255 18117579343739464126 5895379 119 17979905335840613680 7808743 9 18341893047515999611 > 549.4 12.28 5 1.24 18.47 0.31 -0.49 9.04 -1.1 -3.31 2.1 -0.94 -0.41 -2.02 > 1186.68 > 301.4 > 2 5 10 $$$$