1612612 -OEChem-05191307343D 44 46 0 0 0 0 0 0 0999 V2000 1.4202 -2.0060 2.5585 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.5663 -0.6551 -0.8068 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6578 1.0025 -0.4062 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7152 -0.2134 0.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7928 0.0375 0.5922 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4005 0.3513 -1.8378 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3070 -2.0598 -1.0620 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5049 0.5276 -1.7722 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3668 2.3838 -0.0520 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7262 2.9931 0.0215 O 0 5 0 0 0 0 0 0 0 0 0 0 3.9338 1.8717 -0.5690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8600 -2.6368 -1.1590 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.0589 -1.3851 -1.2516 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1340 1.9127 -0.2097 N 0 3 0 0 0 0 0 0 0 0 0 0 -5.2551 -1.5646 -0.9224 N 0 3 0 0 0 0 0 0 0 0 0 0 5.2548 -0.5388 -0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3270 0.6984 0.0307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3531 -0.1669 0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -0.0306 0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8484 0.6917 -0.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9498 -0.5158 -0.2583 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9678 -1.7198 -0.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0353 1.7077 0.6830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6244 -0.9474 1.4529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6886 0.6822 -0.3297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7688 -0.8790 1.4653 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7045 0.7506 -0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1838 0.7432 0.3402 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2808 -0.7208 0.1054 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3031 -1.6682 0.2527 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3663 1.5026 1.0467 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9111 -0.4368 0.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9890 0.2885 0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5265 -2.6952 -0.3247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5831 2.6642 0.9268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2291 1.3176 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -1.4824 2.1598 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1597 1.4308 -1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6951 1.6814 0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8032 -1.6516 -0.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8697 -2.5867 0.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9179 2.2878 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9509 -0.3974 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0253 0.1294 1.0413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 4 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 16 1 0 0 0 0 3 5 1 0 0 0 0 3 8 2 0 0 0 0 3 9 2 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 10 14 1 0 0 0 0 11 14 2 0 0 0 0 12 15 1 0 0 0 0 13 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 20 1 0 0 0 0 16 22 2 0 0 0 0 17 21 1 0 0 0 0 17 23 2 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 26 2 0 0 0 0 19 27 1 0 0 0 0 20 28 2 0 0 0 0 21 29 2 0 0 0 0 22 30 1 0 0 0 0 22 34 1 0 0 0 0 23 31 1 0 0 0 0 23 35 1 0 0 0 0 24 26 1 0 0 0 0 25 27 2 0 0 0 0 25 36 1 0 0 0 0 26 37 1 0 0 0 0 27 38 1 0 0 0 0 28 32 1 0 0 0 0 28 39 1 0 0 0 0 29 33 1 0 0 0 0 29 40 1 0 0 0 0 30 32 2 0 0 0 0 30 41 1 0 0 0 0 31 33 2 0 0 0 0 31 42 1 0 0 0 0 32 43 1 0 0 0 0 33 44 1 0 0 0 0 M CHG 4 10 -1 12 -1 14 1 15 1 M END > 1612612 > 1 > 1 123 77 107 83 61 121 50 53 124 22 90 104 19 94 3 111 5 89 115 4 126 99 39 120 44 117 87 47 112 36 49 105 134 38 2 48 42 52 125 127 116 109 43 131 7 86 31 106 100 73 8 81 95 97 130 84 24 128 15 26 56 103 113 69 102 78 65 18 20 66 133 11 118 23 64 67 14 119 72 9 93 76 75 110 132 62 101 114 28 92 12 136 45 80 68 21 71 46 34 55 60 32 74 96 35 135 27 58 30 88 98 137 122 29 10 82 129 108 33 54 79 16 41 13 37 51 17 63 6 91 59 40 57 85 25 70 > 44 1 -0.18 10 -0.52 11 -0.52 12 -0.52 13 -0.52 14 0.91 15 0.91 16 -0.01 17 -0.01 18 0.08 19 0.08 2 1.49 20 0.13 21 0.13 22 -0.15 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 1.49 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.27 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.27 6 -0.65 7 -0.65 8 -0.65 9 -0.65 > 8 > 13 1 10 acceptor 1 10 anion 1 11 acceptor 1 12 acceptor 1 12 anion 1 13 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 16 20 22 28 30 32 rings 6 17 21 23 29 31 33 rings 6 18 19 24 25 26 27 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00189B4400000001 > 139.0371 > 66.472 > 10299344 5 18343301470392509783 10670039 82 16226042250088574004 11135609 127 17917423268088675112 11135926 11 18336256869540113959 11315181 36 15913327988460804035 11646440 116 17385446518234460268 11719270 70 17418095399746548702 11991303 11 15430331264145659331 12166972 35 18114183038511097900 12236239 1 18412827988652793293 13617811 41 13830135005629321880 13692114 37 17531253889044317738 14118638 360 16298658391849214025 14150023 79 17749107751918639474 14856354 85 17846500348960163061 14933364 13 18343303660831345873 15183329 4 18335412465662623639 15301273 46 11095881562259204258 15419008 47 16081083792371000797 18608769 82 18202281416397533183 19841028 212 17987801792392558478 20157964 124 18412265035026734438 21033648 29 17822291353606285296 21781051 124 16009049287955825928 21792961 116 15697726913348361084 23516275 137 17915483639383588255 23559900 14 17489581273597013721 23569917 315 17530691991389798914 24771293 8 18188489198157541156 335352 9 17749396949641588498 335507 130 18343303682321733935 3383291 50 16805327707951571641 34797466 226 18060709385383422188 4073 2 18335706099533513418 4098825 35 18343582932225797387 4325135 7 18412825784986242005 4339292 15 16629951236462893759 44317340 157 18130784585916262256 5265222 85 17488740219678418319 59755656 215 17095520665615291930 68570916 9 18270679890955463413 99344 41 18271807895459902751 > 620.04 24.85 2.24 1.4 3.83 0.31 -0.2 1.18 -0.37 -0.93 -0.05 0.53 -0.7 -1.43 > 1328.778 > 341.5 > 2 5 10 $$$$