68115949 -OEChem-04232410543D 65 66 0 1 0 0 0 0 0999 V2000 1.6150 -3.1748 -2.2601 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.8282 -4.2975 0.4190 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0127 -2.0754 1.2107 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3358 1.9770 -1.4796 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9143 0.2881 2.9205 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7784 -1.0586 3.0323 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 0.0385 -3.0554 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 2.8810 0.7803 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.0775 -0.8274 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3027 0.9246 -0.4285 N 0 0 0 0 0 0 0 0 0 0 0 0 5.6982 1.6711 2.1091 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2553 0.6991 -1.2963 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 -0.5704 -0.5585 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.7203 0.8878 -0.7885 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3112 -1.0792 -0.9947 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.8717 1.0379 0.7656 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8241 -0.4838 0.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0430 -2.3582 -0.2096 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8062 0.2401 1.5364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4129 1.9733 -1.0753 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2994 0.4500 -2.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2780 0.4967 1.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8268 2.5262 1.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8464 -1.2173 1.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -2.8425 -0.5259 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9209 -3.5260 -0.4776 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4741 0.4017 -1.8870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4531 1.4824 -1.4475 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2658 1.9920 -2.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8227 1.6801 0.6167 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6490 0.8394 1.5811 C 0 0 2 0 0 0 0 0 0 0 0 0 3.7786 0.2743 2.6927 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 -1.3697 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2771 -0.0071 -1.1031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3797 -1.3307 -2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9939 2.8770 -1.2906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5546 2.0214 -1.7484 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0405 2.0567 -0.0503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7652 1.2890 -3.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8753 -0.4516 -3.0620 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3007 0.3275 -3.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3679 -0.5702 0.9000 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4827 0.6120 2.2074 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0692 1.0282 0.5965 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9906 2.6287 2.2762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8626 2.9916 0.9780 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6073 3.1185 0.7068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8944 0.2822 0.1064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -2.1075 -0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9341 -3.2834 -0.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9930 -3.7827 -1.5387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6939 -4.4335 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2843 1.9650 -1.2683 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3562 -0.3862 3.3338 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 2.3136 -1.0219 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 1.1887 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6153 2.4128 -3.4018 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 2.7737 -2.3113 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5376 -0.0621 -0.4883 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1071 0.0069 1.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2924 1.0718 3.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9840 -0.3575 2.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3669 -0.3360 3.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3278 1.9597 1.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2666 1.1427 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 25 1 0 0 0 0 3 18 1 0 0 0 0 3 24 1 0 0 0 0 4 14 1 0 0 0 0 4 53 1 0 0 0 0 5 19 1 0 0 0 0 5 54 1 0 0 0 0 6 24 2 0 0 0 0 7 27 2 0 0 0 0 8 30 2 0 0 0 0 9 15 1 0 0 0 0 9 27 1 0 0 0 0 9 48 1 0 0 0 0 10 28 1 0 0 0 0 10 30 1 0 0 0 0 10 59 1 0 0 0 0 11 31 1 0 0 0 0 11 64 1 0 0 0 0 11 65 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 17 1 0 0 0 0 13 33 1 0 0 0 0 14 16 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 23 1 0 0 0 0 17 19 2 0 0 0 0 17 24 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 23 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 32 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 M END > 68115949 > 1 > 1 16 15 12 10 19 8 17 22 5 25 7 18 26 4 24 6 14 20 2 11 9 3 23 13 21 > 30 1 -0.29 10 -0.73 11 -0.99 13 0.14 14 0.28 15 0.3 16 0.14 17 -0.12 18 0.28 19 -0.06 2 -0.29 24 0.71 25 0.58 27 0.57 28 0.36 3 -0.43 30 0.57 31 0.33 4 -0.68 48 0.37 5 -0.53 53 0.4 54 0.45 59 0.37 6 -0.57 64 0.36 65 0.36 7 -0.57 8 -0.57 9 -0.73 > 8.2 > 14 1 10 donor 1 11 cation 1 11 donor 1 4 acceptor 1 4 donor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 3 12 20 21 hydrophobe 3 16 22 23 hydrophobe 6 12 13 14 16 17 19 rings 6 3 13 15 17 18 24 rings > 32 > 6 > 0 > 0 > 0 > 0 > 1 > 12 > 040F5DED00000001 > 102.6618 > 71.069 > 10165383 225 17547910407830530068 10764073 3 15939192783100210854 10928967 22 13334998539705510416 11578080 2 18272102586383344883 11725454 13 17489863869333503804 12156800 1 17043386389206840095 12160290 23 17909841168862700422 12363563 72 9222398303529100836 12422481 6 17895187779497971899 12539773 59 17754146963826259162 12633257 1 17313108570195541304 12788726 201 17761777673175650342 13004483 165 17404291292989198366 14251757 17 14620788344710212696 14856354 85 16516817047299287888 15664445 248 13110662939889955714 16110190 28 16805594894221161808 1813 80 17196589796684880199 20600515 1 17045987979900318950 23419403 2 17898847942111905422 23559900 14 17678471757516028519 23598288 3 17678741365539993204 3380486 77 17466510426627183799 3493558 16 17336722549571049088 35225 105 17972615534492204040 4112364 45 17771912632374760145 4340502 62 18201169810241961523 469060 322 18196942295333602563 474 4 17917998290857184604 495365 180 18266195945504504087 5171179 24 17834654021329481558 5265222 85 17900015830515606438 5895379 119 16267160523081571145 7097593 13 16226618523099365676 > 612.13 8.71 3.91 3.21 1.03 4.03 0.03 -8.43 -4.03 3.2 0.25 1.08 -0.69 0.84 > 1249.438 > 354.4 > 2 5 10 $$$$