70547373 -OEChem-04182401053D 54 57 0 1 0 0 0 0 0999 V2000 2.1029 -2.6176 -0.2462 S 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 1.6672 0.6449 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0382 -1.5328 0.1522 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1115 -0.7089 -2.5542 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7366 -1.9075 -1.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2175 -0.1809 -0.7097 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0163 -0.8330 -0.1984 C 0 0 1 0 0 0 0 0 0 0 0 0 2.3181 -1.0437 -1.1622 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5239 -2.0781 0.5941 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2860 -0.0334 -0.5332 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8990 0.1094 0.5876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0262 0.7202 -0.0768 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2147 -0.4512 0.5842 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4588 -3.2576 0.5832 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8957 -1.7686 2.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7251 -1.2228 -1.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 1.5786 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3830 -0.2178 0.4621 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1144 0.7039 1.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8479 2.5426 1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1408 0.3585 -0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1366 1.9591 -0.9588 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9827 -1.0936 1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5928 3.8872 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4984 0.0591 -0.6718 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 3.3035 -1.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3402 -1.3930 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1095 4.2676 -0.2467 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 -0.8167 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3926 -1.1412 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8266 0.5268 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6637 0.0364 1.6540 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6699 -0.7927 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4419 -3.0163 0.9733 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -3.6997 -0.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -4.0702 1.2179 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4797 -0.8502 2.1617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0042 -1.6677 2.6844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4790 -2.5832 2.5038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7348 1.0461 0.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8006 0.3816 1.8013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5319 1.5543 1.3771 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4591 -2.2949 -0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5779 -0.9500 -3.3827 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2258 2.2614 2.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7124 1.0335 -1.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0764 1.3318 -1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4205 -1.5181 2.1933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7723 4.6381 1.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0881 0.5054 -1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4621 3.6058 -2.2139 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8094 -2.0673 1.9631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0817 5.3153 -0.4596 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1554 -1.0487 0.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 2 12 2 0 0 0 0 3 13 1 0 0 0 0 3 43 1 0 0 0 0 4 16 1 0 0 0 0 4 44 1 0 0 0 0 5 16 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 31 1 0 0 0 0 11 17 1 0 0 0 0 11 18 1 0 0 0 0 11 32 1 0 0 0 0 13 19 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 17 20 2 0 0 0 0 17 22 1 0 0 0 0 18 21 2 0 0 0 0 18 23 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 24 1 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 26 2 0 0 0 0 22 47 1 0 0 0 0 23 27 2 0 0 0 0 23 48 1 0 0 0 0 24 28 2 0 0 0 0 24 49 1 0 0 0 0 25 29 2 0 0 0 0 25 50 1 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 29 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 M END > 70547373 > 0.8 > 1 > 38 1 -0.45 10 0.05 11 0.29 12 0.58 13 0.28 16 0.66 17 -0.14 18 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 4 -0.65 43 0.4 44 0.5 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 6 -0.59 7 0.36 8 0.44 9 0.23 > 5.8 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 16 anion 3 9 14 15 hydrophobe 6 17 20 22 24 26 28 rings 6 18 21 23 25 27 29 rings 7 1 6 7 8 9 10 12 rings > 29 > 3 > 1 > 0 > 0 > 0 > 1 > 2 > 043477AD00000001 > 152.1394 > 50.802 > 10006869 2 18195517104545553065 104564 63 18198349455157528581 10670039 82 18337409149694900868 10863032 1 17981045206896001942 10930396 42 18049122788264931472 1100329 8 18266743673967279787 11578080 2 16808692032990881030 11646440 116 18409459093673147739 12035758 1 18337107998370291777 12403814 3 18131063810145174834 12422481 6 18056778545404033057 12553582 1 18268451142268029204 12633257 1 18120962704712158891 12788726 201 18338531784946738476 13004483 165 18265890259855408507 13134695 92 18342177825496920085 13140716 1 18268708501504467954 13583140 156 18261950851875589135 13911987 19 18262533583625008294 13965767 371 17554643632571831825 14178342 30 18120096074695409584 14223421 5 18195245516625905110 14787075 74 18189063151531727051 14840074 17 18129946796853059700 14955137 171 18341338902203200947 15230672 131 17326059950316765636 15439362 3 18120650503418755333 16945 1 18060147530635832310 17980427 23 17988937669170137553 18393751 57 18129367367547701138 20600515 1 18340503234574358785 20691752 17 18193582015377720754 20905425 154 18196658384482323868 21033648 29 17846205662268359657 22182313 1 17701542788684864030 229495 10 16271366262584925404 23402539 116 18412819205302449606 23419403 2 18199730557589475993 23558518 356 17975704887219567812 23559900 14 18113059354358304614 238 59 18120353596834689575 283562 15 18337110047338729856 3178227 256 18263375831840476331 34934 24 18342450448155357783 3493558 16 17603582976618205541 350125 39 18196374715389351974 392239 28 18408324388872455706 469060 322 18262529099885405648 6004065 56 18269262629526452339 6443956 14 18410581703735696561 70251023 43 18125163728041144039 81228 2 18191602851461484904 > 572.2 7.32 4.14 1.58 0.64 4.12 -0.25 -3.25 1.55 -0.01 0.47 -0.19 -0.26 0.28 > 1252.918 > 312.4 > 2 5 10 $$$$