70695874 -OEChem-04262412503D 58 60 0 1 0 0 0 0 0999 V2000 5.3980 -3.4547 0.0536 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8289 0.4637 -0.9269 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1283 3.0564 1.4744 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4716 2.8136 0.0522 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2542 -1.8971 -0.4307 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6892 -3.6197 0.6959 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1825 -3.8010 0.7675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5191 0.8831 -0.2588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1335 -0.5969 -0.0389 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2223 2.9182 -0.5353 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0352 0.2684 -0.1384 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1735 2.4602 -0.4535 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4126 -4.3464 -1.4108 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5143 1.7755 1.0177 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0030 1.6637 0.7552 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9256 1.4265 -0.3454 C 0 0 1 0 0 0 0 0 0 0 0 0 5.0732 0.4728 -0.1921 C 0 0 1 0 0 0 0 0 0 0 0 0 5.2084 -0.8593 0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3581 1.5965 -0.3506 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1721 -0.4287 -0.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 0.6608 -0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9612 1.1350 -0.2688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3280 -0.5161 0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4148 0.6889 -0.1874 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8017 -0.1073 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7654 -1.2858 0.1516 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2369 -0.8678 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0847 3.2577 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -10.1531 -2.0825 0.3459 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.6187 -1.6777 0.3531 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2078 1.0366 1.7682 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5984 1.5614 1.6669 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8631 2.2926 -1.0152 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8740 0.5738 -0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3515 -1.0380 1.1909 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1264 -0.8774 1.1296 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6304 3.2395 2.2867 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4187 2.6804 -0.1243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9065 -1.2151 0.0360 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1019 -0.9947 0.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1354 -1.2652 -0.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0176 0.3964 -0.9657 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9899 0.6244 0.7803 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6288 1.1532 -1.1572 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6057 1.4338 0.5943 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8263 -0.7151 -0.0042 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5198 -1.8197 1.0781 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6091 -1.9934 -0.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4879 -0.3315 -0.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3998 -0.1730 1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2920 4.3124 -0.7201 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9194 -2.6082 1.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9804 -2.7873 -0.4759 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5367 -4.3621 -1.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2393 -4.2320 -2.0111 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8926 -1.1789 -0.5821 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2553 -2.5608 0.4662 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8330 -0.9958 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 17 1 0 0 0 0 3 14 1 0 0 0 0 3 37 1 0 0 0 0 4 15 1 0 0 0 0 4 38 1 0 0 0 0 5 18 1 0 0 0 0 8 16 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 9 20 2 0 0 0 0 9 21 1 0 0 0 0 10 19 2 0 0 0 0 10 28 1 0 0 0 0 11 22 1 0 0 0 0 11 24 1 0 0 0 0 11 46 1 0 0 0 0 12 22 1 0 0 0 0 12 28 2 0 0 0 0 13 54 1 0 0 0 0 13 55 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 31 1 0 0 0 0 15 17 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 20 39 1 0 0 0 0 21 22 2 0 0 0 0 23 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 23 41 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 27 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 29 30 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 70695874 > 1.2 > 1 13 62 67 17 77 14 55 45 58 53 69 72 42 71 44 20 49 79 43 74 38 81 16 41 46 83 52 48 47 82 64 10 78 61 75 24 70 80 34 32 37 40 3 30 59 36 56 27 66 50 28 19 33 2 35 23 21 63 68 57 51 31 73 22 8 54 76 9 11 5 65 60 4 29 15 26 39 25 18 6 7 12 > 31 1 1.62 10 -0.57 11 -0.87 12 -0.62 13 -0.98 14 0.28 15 0.28 16 0.54 17 0.28 18 0.28 19 0.11 2 -0.56 20 0.04 21 0.23 22 0.41 24 0.37 28 0.47 3 -0.68 37 0.4 38 0.4 39 0.15 4 -0.68 46 0.4 5 -0.46 51 0.15 54 0.42 55 0.42 6 -0.65 7 -0.65 8 0.05 9 -0.57 > 12 > 18 1 11 cation 1 11 donor 1 13 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 4 donor 1 6 acceptor 1 7 acceptor 3 10 12 28 cation 3 8 10 19 cation 3 8 9 20 cation 5 2 14 15 16 17 rings 5 23 25 26 27 29 hydrophobe 5 8 9 19 20 21 rings 6 10 12 19 21 22 28 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 3 > 0436BBC200000001 > 48.759 > 91.981 > 10411042 1 18336547109980326268 11135609 127 7997682078516036622 117089 54 17911242720166869334 11963148 33 18336822108189202150 12403259 226 18266452114914383940 12623949 98 18342743975300606774 13533116 47 18413386532127862200 13782708 43 18336549291929025860 14216079 64 18408604764822821515 15347591 1 18337671902176659236 17492 89 18338231541057675332 18335252 98 18408039636836041876 19301679 30 18340770347554854581 19841028 212 18408603656880034963 20165401 70 18413386540555150111 20771845 140 16845577508898436503 20771845 171 17967822681939629676 21130935 74 18412827976079050081 21267235 1 18408888464793383125 21344244 181 18114184133537731403 21362267 313 18059584556025541219 23559900 14 18264478500158743388 23569943 247 18191870020424613251 33532 11 18410011044611280495 3711267 37 8069760620122895623 5104073 3 18059008376808632976 57828716 16 17560526114744610827 9937071 3 18259988206767038467 > 556.13 28.48 4.63 0.88 94.21 3.58 0.05 29.15 4.52 -10.79 -0.16 -0.93 0.02 1.67 > 1136.742 > 323.8 > 2 5 10 $$$$