69472444 -OEChem-03282410173D 52 55 0 1 0 0 0 0 0999 V2000 4.3581 -2.1843 2.4790 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9163 -2.8610 -0.5891 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7253 -0.5926 -2.1701 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3416 -0.1742 -3.3009 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 2.0522 -1.6039 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1406 0.3564 2.5846 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7303 1.5331 -2.1496 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6727 2.6614 -0.7693 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5246 3.1284 1.4435 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0896 -1.4952 0.3085 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2508 3.3375 1.1006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6321 -1.4478 -0.1616 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.6624 -0.3415 -1.2506 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2668 -1.5453 0.5802 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8796 -1.7268 -0.4211 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7599 -1.2597 0.8661 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8842 -0.5175 -1.3031 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3692 -0.3434 -2.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2436 -1.9966 0.2350 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8862 1.0516 -0.6894 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 0.1469 1.4336 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3363 1.2922 0.5601 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8221 0.4414 -1.3094 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0835 -0.7657 0.4730 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9146 0.3944 -0.3117 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1112 -1.3681 1.3478 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1572 -2.8172 -0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -0.8210 1.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4487 2.6674 1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7579 1.4916 -0.0670 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9310 0.2736 1.6583 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7581 1.4296 0.9068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7296 -2.4182 -0.6623 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2947 -2.4070 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0925 -0.6593 1.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6523 -2.6053 -1.0419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 -1.9487 1.7031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0613 -2.5416 1.1664 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7934 0.1512 -2.7920 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8933 -1.9790 2.2315 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2656 -0.3283 1.6515 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0884 -1.6858 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6173 -2.8669 -1.2635 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7978 -3.6115 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1933 -3.0598 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 1.6703 -2.4922 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9831 1.4211 -2.7589 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7123 0.2481 2.4137 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 2.2776 1.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3783 2.9163 0.7962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1968 4.2938 1.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 3.2874 -0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 19 1 0 0 0 0 3 13 1 0 0 0 0 3 39 1 0 0 0 0 4 18 2 0 0 0 0 5 20 1 0 0 0 0 5 46 1 0 0 0 0 6 21 2 0 0 0 0 7 23 1 0 0 0 0 7 47 1 0 0 0 0 8 30 1 0 0 0 0 8 52 1 0 0 0 0 9 29 2 0 0 0 0 10 16 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 11 29 1 0 0 0 0 11 50 1 0 0 0 0 11 51 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 16 1 0 0 0 0 12 33 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 14 15 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 21 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 17 23 2 0 0 0 0 19 24 1 0 0 0 0 19 38 1 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 22 29 1 0 0 0 0 23 25 1 0 0 0 0 24 25 1 0 0 0 0 24 28 2 0 0 0 0 25 30 2 0 0 0 0 26 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 28 31 1 0 0 0 0 30 32 1 0 0 0 0 31 32 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 M END > 69472444 > 0.8 > 2 4 3 5 1 > 38 1 -0.18 10 -0.81 11 -0.8 13 0.48 15 0.14 16 0.33 17 -0.12 18 0.49 19 0.48 2 -0.34 20 -0.06 21 0.49 22 0.03 23 0.05 24 -0.14 25 0.03 26 0.27 27 0.27 28 0.18 29 0.62 3 -0.68 30 0.08 31 -0.15 32 -0.15 39 0.4 4 -0.57 46 0.45 47 0.45 48 0.15 49 0.15 5 -0.53 50 0.37 51 0.37 52 0.45 6 -0.57 7 -0.53 8 -0.53 9 -0.57 > 2.6 > 14 1 10 cation 1 11 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 donor 1 6 acceptor 1 7 donor 1 8 donor 1 9 acceptor 6 12 13 14 15 17 18 rings 6 12 13 16 20 21 22 rings 6 15 17 19 23 24 25 rings 6 24 25 28 30 31 32 rings > 32 > 5 > 0 > 0 > 0 > 0 > 1 > 132 > 042410BC00000002 > 101.0175 > 71.203 > 10165383 225 15840452408393527020 10369192 42 15912766236412978816 10670039 82 18341344378819701484 11552529 35 18262791990744439330 11578080 2 17967249780615912781 11595378 159 17988923409340449354 11640471 11 17559937849778919518 12156800 1 11575291271106777949 12363563 72 15647053784919405942 12403814 3 17704067426127280415 12422481 6 17898599513552593489 12633257 1 18116431436578166168 12788726 201 18269289017515862505 12892183 10 18412256229895527986 13140716 1 17897149252887553438 13224815 77 18272930527133483642 133893 2 16372443421601757431 13583140 156 17846211095001665954 14178342 30 18263926540251036074 14223421 5 18334574616469385686 14341114 328 18270974560192812091 14787075 74 18120374517019072807 14950920 106 18335972091569678570 15484559 13 8851310865918498041 17349148 13 18187927334424208662 17974551 9 17685234780033171523 18981168 100 16486982738938167509 19315092 285 17605247727343027602 20715895 44 18189607242916975573 21864079 5 18343298163494590824 23419403 2 18046319076362866581 23559900 14 17842869666701712567 3459 110 18334856074176634392 3797600 57 18201167649488315728 392239 28 18267586981963081651 404807 14 17463666724728030715 460360 51 17895469220632220982 469060 322 17274243072074110311 5081480 168 16127278597087173116 5252454 2 16128380402042231908 57527293 21 17489037002499248959 57527585 21 16128098824071287697 6287921 2 18339936934678633830 6442390 28 15625953083330919519 7097593 13 18119816811115387314 9981440 41 17415540052833998215 > 602.09 9.47 3.21 2.4 3.57 1.19 -0.61 -1.74 5.7 -0.85 0.96 -0.41 0.28 -1.62 > 1326.205 > 326.2 > 2 5 10 $$$$