1215957 -OEChem-05102419263D 45 48 0 0 0 0 0 0 0999 V2000 -0.3825 4.7923 0.2313 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -1.2870 0.3679 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6384 -0.6012 -0.8496 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0543 -0.4752 -0.5291 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8321 0.4569 -0.0882 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0478 1.8606 -0.2218 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5846 1.3893 0.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5440 0.3108 0.1171 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3030 2.1625 -0.0241 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2302 1.1207 -0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 -1.8665 0.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4525 -0.7834 -0.0487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0133 2.6979 0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7309 3.4719 0.1944 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0861 3.7397 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0802 -3.1847 0.2599 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8311 -1.0311 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 0.6075 -0.4513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1287 0.6954 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4488 -3.4024 0.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3146 -2.3411 -0.1591 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9200 -0.8568 -0.4234 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5091 -1.3728 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8470 0.1757 -0.3867 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2685 -2.1436 -0.0366 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1478 -0.0834 0.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5694 -2.4028 0.3949 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8997 -1.6493 0.8979 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9272 0.1118 -0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0638 2.9310 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4359 4.7546 0.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 2.6602 -0.1923 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4102 -4.0183 0.4467 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5164 -0.2094 -0.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5191 1.1370 0.3096 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3519 1.3422 -1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8400 -4.4153 0.1299 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3759 -2.5296 -0.2958 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6119 1.1857 -0.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5389 -2.9476 -0.0667 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8724 0.7263 0.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8380 -3.4111 0.6987 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1946 -2.6794 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9742 -1.4939 1.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6199 -0.9926 0.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 8 1 0 0 0 0 2 11 1 0 0 0 0 3 19 1 0 0 0 0 3 22 1 0 0 0 0 4 18 2 0 0 0 0 5 8 2 0 0 0 0 5 12 1 0 0 0 0 6 9 1 0 0 0 0 6 18 1 0 0 0 0 6 32 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 2 0 0 0 0 10 29 1 0 0 0 0 11 12 1 0 0 0 0 11 16 2 0 0 0 0 12 17 2 0 0 0 0 13 15 2 0 0 0 0 13 30 1 0 0 0 0 14 15 1 0 0 0 0 15 31 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 19 36 1 0 0 0 0 20 21 2 0 0 0 0 20 37 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 25 1 0 0 0 0 23 26 2 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 26 1 0 0 0 0 24 39 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 28 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 M END > 1215957 > 0.8 > 1 41 88 87 96 50 68 64 13 34 102 9 69 39 18 51 57 61 15 71 95 7 94 63 84 55 86 62 79 53 70 78 20 73 44 97 80 100 23 65 91 59 10 37 83 52 98 74 81 22 75 32 77 12 56 48 58 38 49 8 85 35 67 92 28 46 82 19 47 90 26 101 76 5 60 89 99 16 4 17 66 21 43 30 36 11 72 33 103 93 2 27 45 31 54 6 24 3 14 29 42 40 25 > 40 1 -0.18 10 -0.15 11 0.04 12 0.23 13 -0.15 14 0.18 15 -0.15 16 -0.15 17 -0.15 18 0.57 19 0.34 2 -0.08 20 -0.15 21 -0.15 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.14 29 0.15 3 -0.36 30 0.15 31 0.15 32 0.37 33 0.15 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 -0.57 6 -0.55 7 0.05 8 0.33 9 0.12 > 6 > 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 5 2 5 8 11 12 rings 6 11 12 16 17 20 21 rings 6 22 23 24 25 26 27 rings 6 7 9 10 13 14 15 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00128DD500000001 > 85.9357 > 40.68 > 10075450 59 17772486590345861015 10258705 36 18042135396361288667 10411042 1 18411138005027002528 10533779 47 18262532506970754611 10625338 86 14908180833046077802 11135926 11 18124297557670591324 11409948 8 18342162386086101810 11456790 92 17917445250532610755 11672396 167 18341888645903164991 117089 54 18054513504745225142 11756154 67 18410577245147712604 11761917 87 18261406567992435803 12013929 2 18260547815546905411 12061779 8 13612514235690883538 12107183 9 18273217525886789695 12166972 35 18040156197677521150 12592606 108 18341608231640464367 13008946 119 17695620046191695528 13150687 139 11891330916217721992 13248334 5 18122906692341058744 13533116 47 18339923835202278881 13540713 4 18265593464530737436 13673619 4 18113335319377317085 13685833 64 18409728460889136942 13690498 29 18114738248816835781 13782708 43 18040988571008606135 13785724 45 18342747299067424653 13911852 28 18411695487223019797 13955234 65 18127122207010313000 13989917 61 18338236084627250538 14347424 109 18130507530561080489 14420673 8 18408041823686486967 14866123 147 18125159338357772873 15019793 15 18050566541042101895 15152005 304 18339373971751516574 15320294 125 17489586771128935111 15352257 5 18261111880984340675 15773216 30 18262244438792099700 15927050 60 17909266133060744326 16992752 21 18340497664735012228 17134984 74 17530963566999388282 19301679 30 18199473177468460302 1979834 28 17346604058122497758 20165401 70 18341329015774788607 20505436 4 17342097344670899764 21049683 271 18335424590983307988 21130935 74 18195530514309547491 21267235 1 18411702071550088494 21344244 181 18040437724025554307 21365058 113 17458628947470642069 21403212 168 9295290526478618068 21682296 61 18409168822935879487 21716022 299 18260843617548891484 23522609 53 18122939540008183140 23559900 14 18337946909195593209 23729398 52 18338800147816341696 24893989 43 17556584575485547622 25269216 80 15574433220471409815 3004659 81 18113052727719502630 3421961 26 18340762740899163640 34797466 226 16515964890884633277 404807 78 16515698783011108795 4073 2 17973444601188789937 4107672 100 17531522063071451141 437815 12 18334860515204492867 439807 62 18333733498437549519 4461854 278 17775002393282773254 46194498 28 17603861251986633732 465052 167 18343302565693456286 5104073 3 18060702792819938057 54039377 194 18411421679354127294 5470011 282 17821733832138247878 57634706 306 10735880547910114345 58260988 647 18335425681703787761 6058803 2 17342080856680963965 6201460 15 17465649092864917610 636775 8 18340493245462026398 6697151 62 18197751402605533805 70251023 43 18408603652300250448 7970288 3 18411415073362044718 9555976 147 17489039253404795955 9962374 69 18269825562305766823 999808 66 18114189640255438619 > 560.25 23.43 5.03 0.74 28.75 4.74 -0.01 -29.22 -2.34 -5.07 -0.81 0.45 -0.05 0.87 > 1210.92 > 307.9 > 2 5 10 $$$$