69019222 -OEChem-04242421033D 56 60 0 1 0 0 0 0 0999 V2000 -4.0616 -4.2372 0.3734 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.8031 -3.6059 -0.7654 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6395 -3.1107 1.3456 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9979 2.1498 1.2687 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3559 0.1573 -1.9899 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5571 -2.5235 -1.2870 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2659 1.7510 -1.2398 N 0 3 1 0 0 0 0 0 0 0 0 0 -3.3711 2.8061 -1.1942 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4023 -1.8874 2.2137 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2769 2.3198 -0.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9569 0.4652 -0.8680 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7370 3.4978 0.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6536 1.6598 -2.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0116 1.8481 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0212 3.7227 -0.3466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 4.2521 1.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 -0.1619 0.3418 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8944 -0.0984 -1.7337 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7527 2.5855 0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2545 3.7756 1.4904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2988 -1.3526 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5340 -1.2891 -1.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2362 -1.9163 -0.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1490 0.8061 1.5634 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0164 -0.0135 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9190 -3.1902 0.1877 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1135 -1.3729 1.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4149 0.2787 2.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7739 0.4901 -0.2425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9752 -2.1866 0.4623 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6280 -0.3461 -0.9556 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7285 -1.6861 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5768 -1.0625 2.8980 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7582 0.1152 -3.2849 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8968 -2.6398 -0.8118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4454 1.5467 -3.3676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9664 0.8079 -2.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1154 2.5912 -2.8316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3611 0.9413 -0.4496 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6422 4.5999 -0.1156 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 5.1769 1.5630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9508 0.2415 1.0568 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1617 0.3764 -2.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8646 4.3369 2.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0628 -1.8328 1.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2640 -1.7096 -2.0754 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7423 0.8852 3.2124 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7058 1.5375 -0.5293 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0659 -3.2398 0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0307 -1.5297 3.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4619 0.5483 -4.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8355 0.7040 -3.3003 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5500 -0.9181 -3.5796 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -3.3362 -1.4631 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9086 -3.0354 0.2088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4033 -1.6700 -0.8452 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 19 1 0 0 0 0 4 24 1 0 0 0 0 5 31 1 0 0 0 0 5 34 1 0 0 0 0 6 32 1 0 0 0 0 6 35 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 8 15 2 0 0 0 0 9 27 2 0 0 0 0 9 33 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 15 1 0 0 0 0 12 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 19 2 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 16 20 2 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 22 2 0 0 0 0 18 43 1 0 0 0 0 19 20 1 0 0 0 0 20 44 1 0 0 0 0 21 23 2 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 46 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 28 1 0 0 0 0 25 27 1 0 0 0 0 25 29 1 0 0 0 0 27 30 1 0 0 0 0 28 33 2 0 0 0 0 28 47 1 0 0 0 0 29 31 2 0 0 0 0 29 48 1 0 0 0 0 30 32 2 0 0 0 0 30 49 1 0 0 0 0 31 32 1 0 0 0 0 33 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 35 54 1 0 0 0 0 35 55 1 0 0 0 0 35 56 1 0 0 0 0 M CHG 1 7 1 M END > 69019222 > 1 > 1 41 37 46 44 45 25 19 27 18 8 38 7 36 23 34 30 15 39 12 22 31 43 24 40 33 6 47 42 2 35 26 16 32 3 11 10 28 29 9 4 21 5 17 20 13 14 > 46 1 -0.34 10 0.36 11 0.36 12 0.09 13 0.5 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.34 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.08 26 1.16 27 0.31 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.08 32 0.08 33 0.16 34 0.28 35 0.28 39 0.15 4 -0.17 40 0.06 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 -0.36 50 0.15 6 -0.36 7 -0.42 8 -0.26 9 -0.62 > 6.2 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 7 8 10 12 15 rings 6 10 12 14 16 19 20 rings 6 11 17 18 21 22 23 rings 6 25 27 29 30 31 32 rings 6 9 24 25 27 28 33 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 041D265600000001 > 141.1574 > 50.876 > 10928967 22 18272643562878131630 114674 6 17755282815303909883 11488393 25 17274237514972258608 11513181 2 16537083468153503022 117089 54 18343585135465555526 11991303 11 17897154742410010069 12156800 1 17181154964518416529 12422481 6 11887689363312277738 13103583 49 13973671828971627510 13135754 10 17631469894307193289 13383661 66 17537744452169197131 1361 87 18340476786170986255 13690498 29 18408608049924306887 13785724 45 18338236098244758251 13965767 371 11095898054944430496 14251757 5 18338233739637786833 14251764 30 18343027717482544070 14681488 357 18266738176520410899 14950920 106 14476378513467134831 15406563 228 18046355128746552534 16090146 7 17837215878764255345 17909252 39 18342180007492988728 19309040 13 15577815128173296132 20764821 26 17907852912468686339 20775438 99 17690827278488510771 20775530 9 18262227945721530467 21792965 326 14712328284814492974 21796203 349 16845291666351136314 22440779 20 16844750641747228624 23466295 7 18341616971292328161 3737641 26 18267302208757897241 42767 28 17167861988844533726 437795 150 18056214479524720678 44344687 77 17906766886921785429 484985 159 18197786509504148417 5309563 4 18339916142979148543 57527585 21 15358266961437113628 613672 6 18196905933897433265 6695519 79 16483559019107612496 6823239 73 18340757225907422250 86090 222 17099451621727740747 > 665.91 13.28 5.45 2.55 8.33 0.6 -0.37 -16.01 -6.74 -7.89 1.35 2.34 0.15 1.27 > 1484.949 > 359 > 2 5 10 $$$$