91998135 -OEChem-09172601323D 67 72 0 0 0 0 0 0 0999 V2000 -4.9938 -6.2683 1.2518 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -8.4540 1.8192 -1.0300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.5693 -0.2901 -0.2652 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1903 1.7966 -1.8663 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 -3.3340 1.8281 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2020 4.4694 -0.1913 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1360 -3.1610 -0.1202 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5972 2.1564 -0.1817 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5262 1.2933 -1.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 -0.1081 -1.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7428 2.1050 -0.4931 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1172 -0.6621 -1.1583 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3505 2.6368 0.6559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8098 -0.8413 -0.4081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 2.3186 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3617 -1.9780 -0.6986 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5725 3.3963 1.5618 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0506 -2.1354 0.0442 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3777 3.0658 0.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3177 -2.7012 -0.0994 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 3.6017 1.2923 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1614 0.0612 -1.7572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7135 2.4319 0.9255 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6430 -2.5320 -0.8513 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1800 3.9281 2.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4285 -0.5049 -1.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3006 2.9676 2.0720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 -2.9188 0.6708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7945 3.3014 -0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6688 -1.7991 -1.4489 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5355 3.7144 2.9630 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2970 -3.9035 0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9969 2.0757 -0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4096 -4.5044 1.4616 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7490 3.2416 -0.5290 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3278 -4.0336 -0.7230 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6230 0.8305 -0.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5527 -5.2355 1.7844 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1271 3.1623 -0.7287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4709 -4.7647 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0011 0.7511 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5834 -5.3657 0.8535 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7532 1.9170 -0.7841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9984 1.1902 -2.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3917 1.9011 -1.7486 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4970 -3.7153 0.2550 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3965 4.1829 1.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0549 1.0640 -2.1522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3681 1.8760 0.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8537 -3.5418 -0.5054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 4.5152 3.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2272 0.0628 -2.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3566 2.8050 2.2676 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6552 -2.2396 -1.5619 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9935 4.1319 3.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0178 -0.8825 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 2.0797 -1.9428 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1348 -2.7682 -1.0595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1313 1.2573 -0.0746 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6559 -4.4487 2.2339 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3372 4.2402 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2529 -3.5696 -1.7032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0483 -0.0856 -0.3293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6280 -5.6990 2.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7018 4.0784 -0.8397 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2661 -4.8575 -1.1354 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4755 -0.2261 -0.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 1 42 1 0 0 0 0 2 43 1 0 0 0 0 3 14 1 0 0 0 0 3 56 1 0 0 0 0 4 15 1 0 0 0 0 4 57 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 28 1 0 0 0 0 7 32 1 0 0 0 0 7 58 1 0 0 0 0 8 29 1 0 0 0 0 8 33 1 0 0 0 0 8 59 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 14 2 0 0 0 0 11 13 1 0 0 0 0 11 15 2 0 0 0 0 12 16 1 0 0 0 0 12 22 2 0 0 0 0 13 17 1 0 0 0 0 13 23 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 24 2 0 0 0 0 17 21 1 0 0 0 0 17 25 2 0 0 0 0 18 20 2 0 0 0 0 18 28 1 0 0 0 0 19 21 2 0 0 0 0 19 29 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 26 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 49 1 0 0 0 0 24 30 1 0 0 0 0 24 50 1 0 0 0 0 25 31 1 0 0 0 0 25 51 1 0 0 0 0 26 30 2 0 0 0 0 26 52 1 0 0 0 0 27 31 2 0 0 0 0 27 53 1 0 0 0 0 30 54 1 0 0 0 0 31 55 1 0 0 0 0 32 34 2 0 0 0 0 32 36 1 0 0 0 0 33 35 2 0 0 0 0 33 37 1 0 0 0 0 34 38 1 0 0 0 0 34 60 1 0 0 0 0 35 39 1 0 0 0 0 35 61 1 0 0 0 0 36 40 2 0 0 0 0 36 62 1 0 0 0 0 37 41 2 0 0 0 0 37 63 1 0 0 0 0 38 42 2 0 0 0 0 38 64 1 0 0 0 0 39 43 2 0 0 0 0 39 65 1 0 0 0 0 40 42 1 0 0 0 0 40 66 1 0 0 0 0 41 43 1 0 0 0 0 41 67 1 0 0 0 0 M END > 91998135 > 1 > 1 12 30 50 62 16 54 20 28 29 46 11 47 3 38 23 61 27 18 36 9 44 57 59 32 34 43 26 17 67 42 48 22 53 35 2 40 55 51 58 25 13 37 49 19 66 64 41 63 65 14 21 45 10 56 8 52 33 39 60 31 24 4 15 6 5 7 > 61 1 -0.18 10 -0.14 11 -0.14 14 0.08 15 0.08 18 0.09 19 0.09 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.54 3 -0.53 30 -0.15 31 -0.15 32 0.12 33 0.12 34 -0.15 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.53 40 -0.15 41 -0.15 42 0.18 43 0.18 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 57 0.45 58 0.37 59 0.37 6 -0.57 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.55 8 -0.55 9 0.29 > 8 > 12 1 3 donor 1 4 donor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings 6 12 16 22 24 26 30 rings 6 13 17 23 25 27 31 rings 6 32 34 36 38 40 42 rings 6 33 35 37 39 41 43 rings > 43 > 0 > 0 > 0 > 0 > 0 > 1 > 996 > 057BC7B700000001 > 161.1057 > 60.961 > 10258939 38 16662910006836292077 10864689 126 18338796715624619581 11093857 5 18409444813234182817 12977781 61 18269836591364960833 13692114 37 18339636725482008398 14017578 113 18260255348340721122 15351339 4 18049722923432932955 15483637 11 18264212581426744495 15890870 6 18262522464609034007 15968369 153 18053097608630381439 16993438 75 18115047233201794531 19319366 153 17762897667660190380 20028762 73 17762336916667611038 20775438 99 18127666392461984615 21133410 230 18053388979707451608 21133410 52 17468470418095169274 21133410 62 18189348887854298867 22223350 30 18338803410898391857 23559900 14 18409728422383248485 45266715 3 18123998392145425909 4760202 170 17617367825566223327 5171179 24 18199471150433949666 5776283 40 18412263917354029671 6609424 69 17981054320864350030 86090 222 18341601577876396944 9961470 85 18340475768722620689 > 855.22 15.36 9.87 2.02 14.7 10.7 1.12 -1.99 -7.04 11.93 5.66 -2.44 -0.98 7.27 > 1907.589 > 453.6 > 2 5 10 $$$$