6440491 -OEChem-04262405313D 57 61 0 1 0 0 0 0 0999 V2000 0.4841 0.0900 -2.7284 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3030 3.8670 1.2532 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1063 3.3312 0.2459 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5246 -1.8181 -0.4843 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5755 1.0766 -0.0751 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1651 0.2658 -1.5424 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2659 -1.1925 -0.3379 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8387 -0.1283 0.9209 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1452 -0.7784 -0.7533 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5863 0.1096 0.8496 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4688 0.0547 -0.2640 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4363 -0.9620 1.9385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6486 1.5128 1.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8324 -0.1260 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1703 2.6293 0.5724 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5201 -0.0235 -1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2961 2.4073 0.2225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6634 -0.8968 2.8673 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1708 -0.6551 2.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8189 0.4823 -0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3211 -2.3838 1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6408 -0.9890 -0.3609 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1287 -0.3951 0.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4954 -0.1936 -2.3181 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1160 -0.5687 -0.5443 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0335 1.0324 -0.1320 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8013 -0.4693 -1.9075 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 -3.4109 1.9591 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5755 -1.2952 -3.0418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2647 0.3025 -0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0599 -0.0937 -1.2401 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9813 -0.7817 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6773 1.7600 1.8018 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0750 1.6296 2.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7542 2.6903 -0.3510 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1334 -2.0952 -0.5687 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 -1.2407 3.8701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4491 -1.6102 2.5968 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0791 0.0968 3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 -0.6694 2.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 0.2812 3.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0338 -1.3864 3.5683 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9289 -2.6339 0.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4735 -0.3738 1.4476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2668 -0.1066 -3.3751 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2527 4.0292 1.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1434 -0.7559 -0.2439 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1482 2.1021 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5840 -0.5986 -2.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7165 -4.3903 1.4932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0748 -3.3391 2.8628 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2206 -1.9165 -2.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9505 -1.3752 -4.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4336 -1.7194 -3.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5030 -0.0016 1.8674 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9302 0.0651 -2.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6442 -1.2337 1.2750 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 46 1 0 0 0 0 3 17 2 0 0 0 0 4 22 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 20 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 11 1 0 0 0 0 7 22 1 0 0 0 0 7 36 1 0 0 0 0 8 30 1 0 0 0 0 8 32 1 0 0 0 0 8 55 1 0 0 0 0 9 31 1 0 0 0 0 9 32 2 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 12 18 1 0 0 0 0 12 19 1 0 0 0 0 12 21 1 0 0 0 0 13 15 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 16 1 0 0 0 0 14 23 2 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 16 24 2 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 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 22 1 0 0 0 0 20 26 2 0 0 0 0 21 28 2 0 0 0 0 21 43 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 30 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 29 54 1 0 0 0 0 30 31 2 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 6440491 > 0.8 > 1 6 5 4 2 3 > 42 1 -0.26 10 0.14 11 0.97 12 0.14 14 -0.14 15 0.34 16 0.1 17 0.57 2 -0.68 20 0.12 21 -0.29 22 0.62 23 -0.15 24 -0.15 25 -0.15 26 -0.11 27 -0.15 28 -0.3 29 0.28 3 -0.57 30 -0.2 31 0.08 32 0.04 36 0.37 4 -0.57 43 0.15 44 0.15 45 0.15 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.47 50 0.15 51 0.15 55 0.27 56 0.15 57 0.15 6 -0.49 7 -0.73 8 0.03 9 -0.57 > 4.8 > 14 1 2 acceptor 1 2 donor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 7 donor 1 8 donor 3 12 18 19 hydrophobe 3 8 9 32 cation 5 5 7 11 20 22 rings 5 6 10 11 14 16 rings 5 8 9 30 31 32 rings 6 14 16 23 24 25 27 rings 6 5 10 11 13 15 17 rings > 32 > 0 > 3 > 1 > 0 > 0 > 1 > 5 > 0062462B00000001 > 149.8553 > 71.577 > 10076449 9 17418105295778135036 10366900 7 18186518813490769273 10948715 1 15068635910740532264 11421498 54 17968102967099921337 11578080 2 17536334853025775980 12035758 1 16844994746413995138 12236239 1 17894351055438998598 12553582 1 18339063939746848299 12592029 89 16153427234110472258 12741549 16 16845570864536323144 12788726 201 18335703780419628024 13009979 54 17827341203816218866 13140716 1 18266452299380855497 13583140 156 18190717831296510901 14787075 74 18260836998433607116 14863182 85 18262228932915721202 15219462 58 17835762389137929248 15439362 3 17462021047911000253 15849732 13 11527945651752641264 16945 1 18267847437549407856 17492 54 16371304267837386374 1813 80 18060426793567651132 18681886 176 16950854724833998213 19319366 153 18040991843394670538 20691752 17 17897707976171084197 21033648 29 16701727247427248121 21285901 2 17774454788735043756 21521721 280 17969238861205718712 22149856 69 16844452812564209575 23419403 2 17833587795561405008 23559900 14 17561361795052566991 3052486 1 18268995293329372881 3411729 13 18197771317852161097 404807 78 16807309131622628875 4340502 62 17894909680824699640 469060 322 17201106732817992228 57527293 21 17630294585708390306 57527452 28 17676497128879444410 6086070 43 18268694062215335093 6669772 16 18265330793094122944 9999458 23 18334569191746426973 > 610.16 9.38 2.76 2.62 12.65 1.59 -0.23 0.78 -3.88 -1 1.73 -1.81 -1.2 -0.96 > 1366.24 > 322.1 > 2 5 10 $$$$