468706 -OEChem-04192401203D 62 61 0 1 0 0 0 0 0999 V2000 8.5667 0.5517 1.2341 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4623 1.3490 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3823 0.1244 -0.7656 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7600 0.3411 -0.4602 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0973 -0.2096 0.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4221 -0.0826 0.1878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 0.3053 -0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5836 -0.5422 -0.0585 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9235 -0.2454 0.3704 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9386 -0.4465 -0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3364 -0.0513 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0663 -1.1867 -0.0466 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5799 1.6356 -0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4472 -1.0133 -0.7130 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.4301 -0.7186 0.6434 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8681 1.8631 -0.5879 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8491 -0.5110 0.0788 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0487 0.3931 -0.5717 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4124 -2.0839 -0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.2360 0.9664 -0.0074 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8659 -1.2578 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2932 0.8191 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2930 -0.3092 -1.7699 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 -0.0917 -1.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1740 0.2058 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0203 -1.2989 0.1378 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3439 0.3568 1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4216 -1.1721 0.3213 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2714 -0.1032 -1.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1412 1.3940 -0.7169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3564 -1.6071 0.0834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6884 -0.1156 0.9480 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8911 0.1795 1.3825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7572 -1.3245 0.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8393 -0.8444 -1.7896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2123 0.6084 -0.8677 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5367 1.0221 -0.2579 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3720 -0.4462 -1.2189 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1057 -0.8720 1.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8072 -2.2536 -0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7633 2.0954 -1.4773 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4969 1.8660 -1.4635 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6390 2.1243 0.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3238 -1.2011 -1.7884 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3825 -0.3300 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2214 -1.7942 0.7051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0751 2.2712 -1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8132 2.1580 -1.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8065 2.3476 0.3923 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8905 -0.9362 -0.9319 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4012 1.1466 -1.0342 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9962 0.4553 -1.1223 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5267 -2.0296 0.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4020 -1.9740 -0.6472 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0452 -3.0863 -0.4369 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1085 1.4678 0.9578 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.2838 1.0761 -0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6346 1.4957 -0.7523 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8784 -0.8676 1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8758 -1.1608 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6272 -2.3256 0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7388 0.8290 2.1592 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 62 1 0 0 0 0 2 22 2 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 13 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 16 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 16 49 1 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 50 1 0 0 0 0 18 22 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 M END > 468706 > 1.4 > 1 55 65 74 6 41 37 50 59 38 58 32 75 63 11 30 48 76 19 42 3 54 69 49 14 52 16 10 53 46 21 24 77 17 47 40 18 72 64 20 73 68 81 33 13 80 12 56 51 39 66 2 45 35 29 67 60 27 79 57 28 78 7 25 23 22 62 5 15 71 26 36 31 34 4 43 9 44 61 70 8 > 5 1 -0.65 18 0.06 2 -0.57 22 0.66 62 0.5 > 14 > 7 1 1 acceptor 1 13 hydrophobe 1 16 hydrophobe 1 19 hydrophobe 1 2 acceptor 3 1 2 22 anion 3 17 20 21 hydrophobe > 22 > 2 > 1 > 0 > 0 > 0 > 1 > 1 > 000726E200000001 > 24.0958 > 35.579 > 10 15 17132115749618835031 106641 1 18343020007984066430 11638347 137 18186798055248399562 13885169 127 18261675883832100957 14123256 10 17312823775578336627 14150022 121 17131561540414959753 14170010 4 18412826906563894212 14251764 18 18412268328523021077 14251764 46 18410293618281590606 14428016 248 15195571221200826635 14617042 71 17417524839290700056 15152005 1 13987433218270109848 15183329 4 15430040929167873918 15510794 2 18334858294796363618 155225 1 16558745755299234056 15690457 1 18333452049726657575 15716309 27 18059855056174205687 16120349 18 17988920098005242176 1754911 235 9007059042177799907 18335252 114 11097858509830787086 20621476 8 10375872969985326243 20812841 46 17847061103584241128 21095123 145 14764341674772159829 21150785 3 14851607683153523887 21267235 1 18260553316566438629 21362267 20 18271806852823087183 21362267 313 17823411609102973121 22224240 67 18272652350518109335 232437 2 18334298656574061335 246663 6 18334582335063965871 33684 2 16008467638500676655 34797466 226 16917353637008543260 5758199 1 14405186157855127983 59682541 35 18342178886474927659 59682541 52 11386362622356160584 67123 10 18334860519409763279 8209 1 17458348537397438791 > 441.01 35.61 1.51 1.02 29.78 0.06 -0.23 -7.45 -9.22 -0.79 0.06 -1.47 0.19 2.07 > 815.901 > 278.6 > 2 5 10 $$$$