17045312 -OEChem-04252407483D 66 69 0 0 0 0 0 0 0999 V2000 -2.1420 2.1289 -0.5387 S 0 0 0 0 0 0 0 0 0 0 0 0 6.0067 1.7770 0.3017 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8355 -0.0186 0.4573 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.5709 -0.6699 0.0295 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8021 0.1212 0.0026 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4700 -0.2209 0.3255 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.0920 0.4319 0.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5974 -1.3567 -0.8224 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8662 1.0936 0.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -1.2677 -0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9096 -1.0519 0.0421 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5005 0.4930 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4894 -1.5984 -1.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6707 -0.8890 1.1995 C 0 0 0 0 0 0 0 0 0 0 0 0 9.5597 -1.6192 0.4695 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4191 -1.0273 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 10.2789 -2.7799 -0.2237 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7530 0.1398 0.3662 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 1.8347 -0.2912 C 0 0 0 0 0 0 0 0 0 0 0 0 11.4652 -3.3234 0.5738 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8306 -1.9820 -1.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.0118 -1.2727 1.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2663 0.4484 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5896 0.7096 -0.4331 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.5916 -1.8192 0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5295 2.7135 -0.5037 C 0 0 0 0 0 0 0 0 0 0 0 0 12.1877 -4.4240 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9483 2.4709 -0.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6696 2.0056 0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5325 2.7658 0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7247 1.9432 -1.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8931 2.5332 1.1370 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0854 1.7106 -1.1266 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8656 1.2008 0.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8407 0.0475 1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8495 -2.4190 -0.9296 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6047 -0.9030 -1.8212 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1487 1.5616 -0.7140 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5372 1.8838 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1626 -1.8025 0.7386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4888 -1.7611 -0.8960 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1670 -1.9663 1.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2887 -0.8296 0.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9288 -1.7248 -2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2456 -0.4809 2.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8073 -0.6850 -1.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6775 -1.8082 -0.5680 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6318 -2.4417 -1.2060 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5618 -3.5895 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3915 -0.1838 1.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4847 0.9337 0.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 12.1711 -2.5129 0.7886 H 0 0 0 0 0 0 0 0 0 0 0 0 11.1166 -3.7148 1.5364 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2834 -2.4045 -1.9826 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6039 -1.1491 2.1141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8713 -0.1028 -0.6050 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9465 1.0898 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.6357 -2.1178 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2962 3.7135 -0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 11.5158 -5.2628 -0.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 13.0304 -4.8012 0.3993 H 0 0 0 0 0 0 0 0 0 0 0 0 12.5779 -4.0511 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9405 3.1773 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2847 1.7138 -2.2943 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3430 2.7644 2.0986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6593 1.3250 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 19 1 0 0 0 0 2 24 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 12 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 34 1 0 0 0 0 7 35 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 22 2 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 20 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 24 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 23 1 0 0 0 0 19 26 2 0 0 0 0 20 27 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 25 2 0 0 0 0 21 54 1 0 0 0 0 22 25 1 0 0 0 0 22 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 26 28 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 30 2 0 0 0 0 28 31 1 0 0 0 0 29 32 2 0 0 0 0 29 33 1 0 0 0 0 30 32 1 0 0 0 0 30 63 1 0 0 0 0 31 33 2 0 0 0 0 31 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 M END > 17045312 > 1.2 > 1 26 21 4 28 14 27 11 20 7 10 5 8 13 18 22 15 6 12 9 17 25 19 24 23 16 2 3 > 37 1 -0.24 10 0.37 11 0.1 12 0.64 13 -0.15 14 -0.15 19 0.12 2 -0.36 21 -0.15 22 -0.15 23 0.77 24 0.28 25 -0.15 26 -0.18 28 0.03 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 4 -0.84 44 0.15 45 0.15 5 -0.79 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.37 8 0.37 9 0.37 > 11.4 > 10 1 2 acceptor 1 27 hydrophobe 1 3 acceptor 1 4 cation 1 6 donor 5 1 6 12 19 23 rings 5 15 16 17 18 20 hydrophobe 6 11 13 14 21 22 25 rings 6 28 29 30 31 32 33 rings 6 4 5 7 8 9 10 rings > 33 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0104174000000001 > 95.6683 > 50.746 > 10 15 11743853464855637437 10168742 298 17676494955731611342 10209105 3 18408601440111991502 10533779 1 9079104563374440526 10930396 42 14979953661919583579 11408170 108 18412265030020013462 11463208 3 18335423473548096779 11607047 74 17970916781398510908 11638347 137 18341895229333070761 11672396 167 18409445878354208996 12089408 11 18059016202676596729 12838863 1 18336828603265936862 13383665 225 14707473747381813399 14202775 3 18263085565087342163 14216079 64 18410012161096958268 14359421 15 18040992896611107370 14617042 71 9655574119732826426 15145344 44 8214149564412674159 15198563 99 16443337642322982220 15219723 13 18408046222181729603 15247644 1 18337110194434189427 15461852 350 14707484850637222625 2026 5 18337106762401359318 20982279 24 17968391103454643515 21057603 199 18410011065343157122 21057603 323 18190173487042397733 21102433 48 18272929449218817591 21130990 3 18410294671667143874 21130991 4 18335417938384661298 21267235 1 18187927322193648813 21362035 5 18412821374710399431 21362267 20 18197217169437255023 21792961 116 18186515528220888053 21792965 169 17168435925567054117 21895431 317 18338796715979047746 22899556 105 17969215639525351290 22899556 56 17488469568236578552 23523788 1 17631739241414521412 23569917 315 18261679293989233107 2835820 83 18410855431103160054 2851757 41 18341614768929108294 3430473 40 18200035015363351670 44389302 135 17989489610553089334 54039377 194 18335420153516667206 57303763 176 18339923711397631633 6201320 215 18131076996871947137 9937071 3 18261392286576907568 > 656.29 45.61 4.08 1.05 38.64 1.76 0.01 68.13 -3.21 12.92 0.15 -0.97 -0.1 -0.72 > 1370.044 > 372.6 > 2 5 10 $$$$