24856279 -OEChem-05062415333D 51 52 0 0 0 0 0 0 0999 V2000 8.4379 -3.0549 1.3954 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.9431 -3.0228 -2.4695 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1515 0.8855 -0.9534 S 0 0 0 0 0 0 0 0 0 0 0 0 4.6258 2.2334 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8499 0.4635 -2.3101 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2443 0.3359 1.2962 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5753 0.1708 -0.9563 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8457 1.9736 0.0699 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1437 0.5289 0.7556 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 0.5899 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5408 1.4625 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2664 1.1968 0.4130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1056 1.7758 0.7759 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8590 3.0243 -0.9450 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3599 -0.2232 -0.2936 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9479 0.7281 0.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5028 4.3722 -0.3529 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4777 -1.5136 -0.8099 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1942 0.1916 0.7445 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1920 -0.3608 0.4203 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4298 -2.3892 -0.2882 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1462 -0.6841 1.2663 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3368 -0.4474 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2642 -1.9745 0.7498 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0699 -1.1573 -0.7181 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3595 -1.3304 0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4941 0.3926 2.4387 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0927 -2.0403 -1.0645 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2374 -2.1268 -0.2723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4607 -0.4703 -0.0657 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 0.7834 1.0779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3257 1.2750 -1.4395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8162 2.5158 -0.2710 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9035 1.4269 1.7949 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6553 2.7210 0.8382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1536 2.7856 -1.7446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8521 3.0612 -1.4076 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 4.6712 0.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4859 4.3615 0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5013 5.1406 -1.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8332 -1.8588 -1.6134 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1142 1.1893 1.1666 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 1.0846 1.5948 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5094 -3.3924 -0.6990 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7883 -0.3481 2.0765 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2120 -1.1407 -1.3747 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2581 -1.4109 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6997 0.1737 3.1600 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4733 1.4568 2.1817 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4482 0.2012 2.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0423 -2.8104 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 28 1 0 0 0 0 3 4 2 0 0 0 0 3 5 2 0 0 0 0 3 10 1 0 0 0 0 3 15 1 0 0 0 0 6 12 2 0 0 0 0 7 16 2 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 16 1 0 0 0 0 9 20 1 0 0 0 0 9 43 1 0 0 0 0 10 11 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 12 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 13 16 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 17 1 0 0 0 0 14 36 1 0 0 0 0 14 37 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 19 22 2 0 0 0 0 19 42 1 0 0 0 0 20 23 2 0 0 0 0 20 25 1 0 0 0 0 21 24 2 0 0 0 0 21 44 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 25 28 2 0 0 0 0 25 46 1 0 0 0 0 26 29 2 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 29 51 1 0 0 0 0 M END > 24856279 > 1.6 > 1 32 33 54 38 6 43 66 49 56 39 12 9 2 45 15 68 37 35 29 52 19 75 59 44 17 67 73 18 58 13 24 36 28 51 5 14 65 50 25 30 48 41 21 3 76 70 57 4 46 27 40 62 20 22 11 42 23 31 7 74 55 60 72 8 47 16 34 10 61 53 26 63 71 69 64 > 36 1 -0.18 10 0.11 11 0.06 12 0.57 13 0.36 14 0.3 15 -0.01 16 0.57 18 -0.15 19 -0.15 2 -0.18 20 0.12 21 -0.15 22 -0.15 23 -0.14 24 0.18 25 -0.15 26 -0.15 27 0.14 28 0.18 29 -0.15 3 1.2 4 -0.65 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 51 0.15 6 -0.57 7 -0.57 8 -0.66 9 -0.55 > 10 > 7 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 15 18 19 21 22 24 rings 6 20 23 25 26 28 29 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017B46D700000001 > 63.2665 > 35.54 > 10 15 14908183048979884177 10319926 262 16702308979499352177 10577160 183 18342734101914662607 11386260 185 15357708504811060838 11991303 11 15647346285146193187 12166972 35 17385732400016545220 12539765 74 7853584521059781905 13533116 47 18261115192926131420 13668630 136 17676488324559913178 13782708 43 18333166176128293004 14068700 675 18059582424978620185 14251757 52 10159700192303893710 14347332 77 18262238820394367444 15064981 194 9942935933132337594 15183329 4 18411144670441686671 15188451 53 18261108540000288216 15326921 28 17342679777249941889 16067689 68 17987244322162623346 190975 80 17917705829665022922 20028762 73 18411139109092274926 2026 5 18187643570256810251 20691028 202 9655570812317858162 21197605 99 18341892966650729502 21424621 283 9079119968403590829 23522609 53 18054823751586460801 23569943 247 18336265661164122139 32027 91 18190463942763035881 3383291 50 18333732420496321538 3504750 166 18270400473284164793 397830 11 16200149936712882009 3986486 107 11602823455131672194 406291 66 18261390019072019586 4403749 210 12607397798441036005 445580 37 12973879313123629455 5718773 13 18334574621028129290 59682541 52 14779258705644058960 6712543 237 17489593333396189367 96874 4 18412539937738651127 9962374 69 18408601488042161290 9980921 221 14129331836993467575 > 570.96 26.76 3.8 1.75 10.45 1.58 -0.14 -28.62 6.95 0.47 -1.23 -1.69 -0.7 -4.14 > 1158.264 > 334.2 > 2 5 10 $$$$