666093 -OEChem-04262418473D 43 45 0 0 0 0 0 0 0999 V2000 7.5987 -0.8797 -0.4365 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2910 -0.4437 0.0599 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7716 -1.8611 -1.8448 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3857 0.1017 0.3804 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6997 0.5805 0.5557 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2525 1.7135 -0.3436 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4545 -1.1975 0.7883 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 0.4627 0.0856 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4429 1.0168 0.2468 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -0.6512 0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 1.4255 0.4564 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1629 2.2611 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 2.5578 -0.4652 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1238 -0.7049 0.1364 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8034 -1.6324 0.7468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1017 0.6840 0.9044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5993 3.9515 -0.9395 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6589 -1.0832 -1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9796 -0.3805 1.1920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4480 -1.1824 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0416 -1.1371 -1.2742 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3621 -0.4343 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8932 -0.8126 -0.2182 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6091 -2.3546 -0.5206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 -0.3837 0.8547 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9879 1.7433 -0.5848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7360 2.3182 1.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8958 3.0444 -0.3142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0051 -2.6552 1.0327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9697 1.3493 0.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9937 0.3508 1.9436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2934 4.5791 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0600 3.8954 -1.9301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3067 4.4115 -0.2432 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0098 -1.3397 -1.9314 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5827 -0.0838 2.1602 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3463 -1.5464 1.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3248 -0.5281 0.3588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4412 -1.4336 -2.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0136 -0.1788 1.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4883 -2.9509 -0.2619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7243 -2.9986 -0.5093 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9890 -1.3230 -2.0538 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 16 1 0 0 0 0 2 20 1 0 0 0 0 3 24 1 0 0 0 0 3 43 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 15 2 0 0 0 0 8 10 2 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 15 1 0 0 0 0 11 16 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 13 1 0 0 0 0 12 28 1 0 0 0 0 13 17 1 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 35 1 0 0 0 0 19 22 2 0 0 0 0 19 36 1 0 0 0 0 20 24 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 M END > 666093 > 0.8 > 1 30 45 47 38 9 48 41 40 7 4 28 18 49 3 22 15 42 36 50 52 29 24 8 10 46 35 23 44 33 12 14 17 32 31 43 13 6 20 2 51 27 19 25 39 5 34 21 37 26 16 11 > 32 1 -0.18 10 -0.05 11 0.37 12 -0.14 13 0.37 14 0.05 15 0.14 16 0.28 17 0.06 18 -0.15 19 -0.15 2 -0.56 20 0.28 21 -0.15 22 -0.15 23 0.18 24 0.28 25 0.4 28 0.15 29 0.15 3 -0.68 35 0.15 36 0.15 39 0.15 4 0.6 40 0.15 43 0.4 5 -0.87 6 -0.58 7 -0.71 8 -0.03 9 0.07 > 7 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 cation 1 5 donor 1 6 acceptor 1 7 acceptor 5 4 7 8 10 15 rings 6 14 18 19 21 22 23 rings 6 4 6 8 9 12 13 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 000A29ED00000001 > 58.2149 > 50.878 > 11089746 13 11746939815131998259 11315621 136 18265051517583974359 12166972 35 18343023328358206097 12623949 98 17632027342518389254 12730499 353 17561081376822791110 13540713 4 17461453704595450257 13782708 43 17987239928711941390 13862211 1 18333732398894091450 14767858 380 18040442087538019006 14787075 74 17895200969506224448 18222031 100 18408041805746722457 18681886 176 18412258467557652163 20028762 73 18343302587047713823 21054139 6 18335139782579062939 21267235 1 18409736175225465747 21709351 56 18335136497630292261 21774942 28 13118267162212461846 23402539 116 18336828593578366500 23559900 14 18188772898317006121 23622692 118 18413106187176306941 24771293 8 18411419531548907632 249057 3 18409448065031048501 283562 15 18189622627109976296 3633792 109 16009023931091395826 397830 11 17274808199217417115 4340502 62 16128658535560799278 445580 167 18409169948053709676 469060 322 18191319177989371392 484989 97 17750812127932437523 54039377 194 18340491170919046767 > 464.12 17.63 2.9 1.14 8.67 2.9 0.22 -14.57 3.12 2.66 1.09 0.05 -0.32 -1.09 > 980.468 > 261.1 > 2 5 10 $$$$