18403344 -OEChem-04192417593D 72 75 0 0 0 0 0 0 0999 V2000 -5.3325 -0.3607 -2.9124 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.4018 1.7840 -2.5967 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.8574 0.4967 -1.6206 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9858 -2.1091 2.9560 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0796 -2.3783 2.4583 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5421 -3.2230 1.1732 F 0 0 0 0 0 0 0 0 0 0 0 0 9.4879 -0.9730 -0.4632 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1763 2.1286 2.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5054 0.2195 -0.0574 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0922 1.5754 -0.1557 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7883 1.8232 0.2350 N 0 0 0 0 0 0 0 0 0 0 0 0 8.3278 -0.3663 0.0933 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2768 -1.4441 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7838 0.6866 -0.8674 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9647 -0.8486 0.8386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4747 1.2833 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9759 2.4804 1.0678 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1471 0.5591 -0.0828 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9306 1.3417 0.6848 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -0.4362 -0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4766 2.0470 1.0448 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4899 1.1764 -0.1442 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8981 -0.1135 -0.4648 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3459 2.8578 2.5309 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1234 3.7881 0.2533 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4655 2.0997 0.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9401 -1.1385 -0.8316 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9594 0.1713 1.4427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 1.4775 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6516 1.4656 -1.4177 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8275 -0.8638 1.0948 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6379 0.4425 -0.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3639 -1.9642 0.1339 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6668 -0.7282 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5968 -1.2916 -2.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5363 0.5879 -1.9510 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8587 -2.1155 1.9053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5557 -2.9427 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7072 -1.8292 1.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3227 -2.2701 -2.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8988 -3.0957 -1.5874 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6116 0.0970 1.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0992 -1.9976 -0.5978 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6561 -2.1823 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5266 1.4795 -1.0157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6286 0.2342 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2306 -1.6580 0.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1021 -0.4378 1.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6569 1.8821 0.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0855 1.9561 -1.1332 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5867 -1.4352 -0.6994 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1407 -0.2690 -0.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1294 2.0602 3.2506 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4106 3.1061 2.6240 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7768 3.7349 2.8647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0725 4.2833 0.4988 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1167 3.7110 -0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3233 4.4916 0.5170 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2154 3.1263 0.4460 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2934 0.0498 2.2922 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7761 2.3785 -1.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3221 0.6066 -1.3796 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0505 1.3504 -2.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2050 2.3609 -1.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 -1.5352 -0.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0469 -0.6704 -2.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0119 -3.5965 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7755 -2.0033 1.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4358 -0.8376 1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1663 -2.5590 2.1959 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5876 -2.3914 -3.5990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6144 -3.8578 -1.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 2 36 1 0 0 0 0 3 36 1 0 0 0 0 4 37 1 0 0 0 0 5 37 1 0 0 0 0 6 37 1 0 0 0 0 7 12 1 0 0 0 0 7 52 1 0 0 0 0 8 21 2 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 18 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 10 30 1 0 0 0 0 11 18 2 0 0 0 0 11 26 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 19 1 0 0 0 0 17 21 1 0 0 0 0 17 24 1 0 0 0 0 17 25 1 0 0 0 0 18 20 1 0 0 0 0 19 28 2 0 0 0 0 19 29 1 0 0 0 0 20 23 2 0 0 0 0 20 51 1 0 0 0 0 22 23 1 0 0 0 0 22 26 2 0 0 0 0 23 27 1 0 0 0 0 24 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 27 33 1 0 0 0 0 27 35 2 0 0 0 0 28 31 1 0 0 0 0 28 60 1 0 0 0 0 29 32 2 0 0 0 0 29 61 1 0 0 0 0 30 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 31 34 2 0 0 0 0 31 37 1 0 0 0 0 32 34 1 0 0 0 0 32 36 1 0 0 0 0 33 38 2 0 0 0 0 33 39 1 0 0 0 0 34 65 1 0 0 0 0 35 40 1 0 0 0 0 35 66 1 0 0 0 0 38 41 1 0 0 0 0 38 67 1 0 0 0 0 39 68 1 0 0 0 0 39 69 1 0 0 0 0 39 70 1 0 0 0 0 40 41 2 0 0 0 0 40 71 1 0 0 0 0 41 72 1 0 0 0 0 M END > 18403344 > 1 > 1 33 19 35 27 30 34 23 10 21 12 6 26 13 32 14 16 17 28 25 8 2 18 31 11 20 4 7 3 22 24 9 5 29 15 > 45 1 -0.34 10 -0.48 11 -0.62 12 0.28 15 0.37 16 0.37 17 0.2 18 0.41 19 -0.14 2 -0.34 20 -0.15 21 0.57 22 0.12 26 0.16 28 -0.15 29 -0.15 3 -0.34 30 0.3 31 -0.14 32 -0.14 33 -0.14 34 -0.15 35 -0.15 36 1.16 37 1.16 38 -0.15 39 0.14 4 -0.34 40 -0.15 41 -0.15 5 -0.34 51 0.15 52 0.4 59 0.15 6 -0.34 60 0.15 61 0.15 65 0.15 66 0.15 67 0.15 7 -0.68 71 0.15 72 0.15 8 -0.57 9 -0.84 > 9.2 > 9 1 7 acceptor 1 7 donor 1 8 acceptor 3 17 24 25 hydrophobe 3 9 11 18 cation 6 11 18 20 22 23 26 rings 6 19 28 29 31 32 34 rings 6 27 33 35 38 40 41 rings 6 9 12 13 14 15 16 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0118D01000000001 > 153.1199 > 45.671 > 10032420 55 18196349478009111689 10391435 84 18334288812693421424 11007060 377 17704066318131141912 11135926 11 18335143055322484963 11513181 2 17630898096531186718 11578080 2 16589413207859276383 12106331 60 18341612594614638960 12128747 34 18260838094415756810 12156800 1 14379962128943986443 131258 38 17325770777992983274 13383668 90 16950564384892320691 13811026 1 18409453591546085062 14040222 275 16773248387687938184 14068700 675 17704064114634311609 15324884 4 18049425235709548025 15328829 1 18189911962594173044 20721686 56 18271248218709443502 21796203 349 17913798225068789689 23559900 14 18334572494561317561 3383291 50 17917707998966749974 392239 28 18199766862915595067 4403749 210 18271803498120331912 44802255 64 16805314471447816751 463206 1 17916573363238598813 57527295 17 18198321998291435861 57527358 35 17024325221552514685 57527452 28 17275097358723810461 6009941 240 17749106695039685314 6691757 9 17346599703648437246 9896288 288 17345761759180428728 > 773.44 17.85 3.64 2.36 37.35 0.22 0.1 -1.57 -2.98 -3.12 0.85 -4.69 -0.93 0.89 > 1675.899 > 426.6 > 2 5 10 $$$$