53495084 -OEChem-03282405263D 43 45 0 0 0 0 0 0 0999 V2000 4.7442 2.1199 0.7214 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 -3.0028 0.3020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 7.5162 1.1331 -0.5306 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5081 0.5112 -1.3621 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9954 1.4861 -2.7152 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5293 -0.6866 0.7023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1482 0.7715 2.1937 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1725 -0.1183 0.0744 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1649 0.8281 0.0445 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6074 1.1770 0.0018 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9177 -1.0466 -0.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8197 -1.3765 -1.2694 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3183 -0.7697 1.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7272 -0.3061 -1.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2094 0.2809 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8771 0.4457 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9279 1.6246 0.3346 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3253 0.7845 0.9826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5979 0.3725 0.3450 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1524 1.0991 -1.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6606 -0.0480 1.0331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -0.4704 0.4583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 0.4545 0.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1408 -1.8047 0.0989 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1962 0.0448 -0.2713 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3579 -2.2144 -0.4456 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3855 -1.2895 -0.6308 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6329 -1.8741 -0.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4729 -0.1643 -0.6049 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3789 -2.3508 -1.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2519 -1.4663 -2.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1038 -0.4293 1.7950 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9132 -1.7010 1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1350 0.6358 -1.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9336 -0.6246 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7688 0.3918 2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6424 1.2531 0.7608 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4047 1.7826 -0.2075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9207 2.0655 1.3382 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2750 2.3923 -0.3624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6232 -0.1022 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5228 -3.2503 -0.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3272 -1.6268 -1.0567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 24 1 0 0 0 0 3 25 1 0 0 0 0 4 19 1 0 0 0 0 4 20 1 0 0 0 0 5 20 2 0 0 0 0 6 16 2 0 0 0 0 7 18 2 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 38 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 12 14 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 17 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 1 0 0 0 0 19 21 2 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 M END > 53495084 > 0.8 > 1 79 29 44 60 93 38 77 65 52 75 35 67 82 13 92 87 55 31 58 24 68 70 78 100 72 85 43 81 64 25 20 86 66 57 53 54 49 91 94 42 88 4 36 84 27 41 61 45 102 76 12 96 26 89 50 56 83 34 74 15 69 80 11 62 30 10 28 59 103 40 51 3 37 46 63 73 14 17 32 98 19 23 22 18 71 99 16 2 33 101 48 6 97 8 7 21 39 95 9 90 47 5 > 28 1 -0.18 10 -0.42 14 0.27 15 0.27 16 0.57 17 0.36 18 0.62 19 0.12 2 -0.18 20 0.58 21 -0.18 22 0.03 23 0.18 24 0.18 25 0.18 26 -0.15 27 -0.15 3 -0.18 38 0.37 4 -0.24 41 0.15 42 0.15 43 0.15 5 -0.38 6 -0.57 7 -0.57 8 -0.55 9 -0.42 > 6.6 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 10 18 19 20 rings 6 22 23 24 25 26 27 rings 6 8 11 12 13 14 15 rings > 27 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0330452C00000001 > 47.1023 > 35.522 > 10165383 225 18335987567228577308 10299344 5 17917714608319719635 10692045 39 12751233722725164507 11135609 127 12252197306864904198 11456790 92 10663826265075883030 11524674 6 14908177569371910829 11719270 70 15140670384774704824 12166972 35 18343022202908190025 12236239 1 17703792484117775520 12516196 113 18343300370696447849 12596602 18 17346595279267412235 12623949 98 18270126682515845142 12730499 353 18408039598961473378 13533116 47 18343021094758622080 13540713 5 15938357154231991849 1361 2 18334296478940778610 13668630 136 18113337536050108843 13685833 64 18408044013792370723 13782708 43 18263638485447562530 13968360 50 14273729646796787112 14117953 113 11674874473532121248 14251764 18 17917993888805577279 14294032 229 14635975752700681063 15142383 8 9151174247227666334 15183329 4 18411414012605310715 15198563 99 17822285726751164277 15348495 7 12679161852411253551 15352257 5 18272932721988879055 15419008 145 9367083133450338790 15716309 27 17989205958733950881 15728490 51 18340205288456226830 15849732 13 17968096447587330087 17134984 74 18187642513684137067 18335252 98 18341896294827461670 18365409 1 18264776643729651838 20715895 44 11530486610155263618 21150785 3 17530683221308327847 21267235 1 17489592238690906344 21774942 28 12180113251227601279 21781051 124 16056328327127346980 22224240 67 18409726292468631866 22956985 138 16126151541807131350 23516275 137 17702689677755179431 23522609 53 17702127904865053137 23559900 14 18335983172179288848 23576562 1 14274606022147115723 24771293 8 17240770575408550196 3004659 81 16443069412803364989 3009799 131 15719110266434366164 3178227 256 15626223537157511466 34797466 226 18334018306894515660 3633792 109 18260545607063465749 4325135 7 18409451397487333252 4340502 62 18342453760128842706 465052 167 17346597465495111204 5385378 56 13829860084008002356 54039377 194 17703232790098108022 59755656 215 17313099743895186626 59755656 520 12895347777151681325 > 542.27 21.79 2.14 1.61 22.04 1.02 -0.5 7.31 -1.37 -2.69 -0.35 1.17 -0.63 0.42 > 1097.368 > 319.4 > 2 5 10 $$$$