69608222 -OEChem-05032419323D 57 60 0 0 0 0 0 0 0999 V2000 3.5120 2.3028 -1.0030 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.7443 2.4381 -2.2573 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9659 0.5294 0.9409 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2936 3.2458 0.4116 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1991 -1.1360 -0.2520 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0130 -3.4655 -0.6282 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4469 1.2477 -0.5101 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 -4.8994 -0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1052 -0.7096 0.0436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6969 0.1379 0.6332 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7984 -2.4196 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1418 -2.5326 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0169 -0.3848 0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 0.4470 -0.5490 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8936 -1.4421 0.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9917 0.0848 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2744 0.3874 0.3641 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9085 0.8706 -0.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1895 -1.0186 1.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0062 -1.3957 0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1290 -1.0267 -0.3001 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1325 1.1993 -0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3057 0.1327 -0.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5044 1.1037 0.8868 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4277 1.0679 -0.8438 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2906 0.4242 1.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6452 2.2181 0.7741 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3311 2.1705 1.2396 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6612 -3.8095 -0.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5969 1.7853 -1.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4598 1.1414 1.0661 C 0 0 0 0 0 0 0 0 0 0 0 0 9.6130 1.8222 -0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6369 -4.6587 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4163 2.2292 -0.2639 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.7200 1.9126 -0.9529 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7790 -0.4135 -0.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7740 -0.9958 -0.2442 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1553 -1.0654 1.4845 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9962 1.0164 -1.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5157 -2.3374 1.4176 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -1.5936 1.9287 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6598 -0.8581 1.2391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4406 -1.6044 -1.1682 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6904 -0.6607 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4832 1.1222 1.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6437 1.0449 -1.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1843 -0.0999 2.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2235 3.0754 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9494 2.9662 1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7053 -4.0161 0.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2509 1.1705 1.8097 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7273 0.4681 -1.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5232 2.3807 -0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -5.5161 -0.9177 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.0942 0.9431 -0.6122 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5684 1.8862 -2.0356 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.4608 2.6812 -0.7159 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 30 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 4 34 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 36 1 0 0 0 0 6 11 2 0 0 0 0 6 33 1 0 0 0 0 7 22 1 0 0 0 0 7 34 1 0 0 0 0 7 52 1 0 0 0 0 8 29 1 0 0 0 0 8 33 2 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 18 2 0 0 0 0 10 19 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 29 2 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 19 2 0 0 0 0 15 40 1 0 0 0 0 16 21 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 25 2 0 0 0 0 17 26 1 0 0 0 0 19 41 1 0 0 0 0 20 21 2 3 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 44 1 0 0 0 0 24 28 2 0 0 0 0 24 45 1 0 0 0 0 25 30 1 0 0 0 0 25 46 1 0 0 0 0 26 31 2 0 0 0 0 26 47 1 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 32 2 0 0 0 0 31 32 1 0 0 0 0 31 51 1 0 0 0 0 32 53 1 0 0 0 0 33 54 1 0 0 0 0 34 35 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 35 57 1 0 0 0 0 M END > 69608222 > 1.6 > 3 63 25 17 49 29 53 39 14 6 27 37 32 20 50 55 23 12 56 58 35 4 26 44 43 15 5 22 34 57 1 8 31 10 36 42 16 24 7 13 21 30 45 2 38 11 18 65 61 33 47 67 19 52 60 66 9 62 28 54 48 51 64 40 41 59 46 > 52 1 -0.18 10 0.08 11 0.41 12 0.03 13 0.42 14 -0.15 15 -0.15 16 0.03 17 -0.14 18 0.18 19 -0.15 2 -0.19 20 -0.18 21 -0.18 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.16 3 -0.36 30 0.19 31 -0.15 32 -0.15 33 0.47 34 0.57 35 0.06 36 0.4 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.6 50 0.15 51 0.15 52 0.37 53 0.15 54 0.15 6 -0.62 7 -0.55 8 -0.62 9 0.1 > 9 > 10 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 5 6 11 cation 3 6 8 33 cation 6 16 22 23 24 27 28 rings 6 17 25 26 30 31 32 rings 6 6 8 11 12 29 33 rings 6 9 10 14 15 18 19 rings > 35 > 0 > 0 > 0 > 1 > 0 > 1 > 12 > 0426231E00000003 > 125.2161 > 50.883 > 10050765 1 18052536866400698952 10533779 47 14707473804214193336 11146851 88 18413107264870616441 11409948 41 14404914557557415948 12013929 112 18339941350769561046 12013929 2 18059859451138695200 12098696 120 18408892810714314991 12107183 9 18335415798936813074 12133447 93 18341060709483708326 12522641 68 18060135445168600807 12758862 11 17845934134662721082 13150687 139 17775287127970369015 13248334 5 18051975814691765559 13530399 1 18041565845079822444 13947947 19 18334575763526633053 13947947 74 17989203738415850889 14117953 113 18410577258265229957 14400156 260 18114178615311351018 14965480 1 12966258645852162693 15152005 290 18412542107298138747 15419008 91 17559949000379229400 15439362 3 18342177709322183575 15461852 350 17632292431951895223 15840311 113 18187930530560430414 15890870 6 18412543194035634569 16087824 20 18409445860705601341 16992610 120 18411145736400139316 20505436 4 18187357735946290714 21895431 317 11167674157712684452 23522609 53 17896331371414454348 23523787 8 15913035496703511255 306946 40 16988549239995362160 3178227 256 15936410048894963656 4516262 110 18269267977319970527 5028188 123 18266464381904522590 54039377 194 10087638208941290697 57359948 33 18411426103644501254 5776283 40 18201997733533229225 6691757 9 18271531982877199691 9896288 288 18263646340838278922 9962374 69 11963974593445999353 > 683.22 35.5 4.61 1.17 1.01 6.41 0.1 -44.91 2.95 -6.49 1.11 1.76 -0.54 -2.31 > 1473.496 > 372.9 > 2 5 10 $$$$