60167880 -OEChem-05062419373D 53 56 0 0 0 0 0 0 0999 V2000 0.7673 3.1185 0.3002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7793 1.0069 0.3948 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8552 0.6190 -0.7659 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7807 0.1128 -0.1988 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.4671 -0.9882 -0.5447 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8038 -2.1512 -0.6469 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5443 -1.8554 -1.5703 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2220 -2.1349 -0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8247 -1.1186 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0414 -2.1850 -1.5306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2125 -2.5889 -2.7469 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2418 -3.4476 0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8196 0.2438 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -1.4148 1.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8059 2.2774 -0.0588 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1030 2.8789 1.4311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8641 -3.7439 1.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2632 2.0269 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8093 2.7850 -0.8586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4668 -2.7274 2.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.9014 -1.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2887 0.6784 1.3968 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3223 2.5782 0.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4327 0.4325 0.3105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8356 4.1856 -1.3553 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3734 -0.1187 1.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 1.7809 -0.0454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5496 -0.3882 -0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5636 -1.7634 -0.3363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5992 -0.7918 -1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1425 -3.2570 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -1.8747 -2.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4490 -1.6600 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1213 -3.6768 -2.6603 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2791 -2.3440 -2.8023 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7508 -2.2928 -3.6953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7795 -4.2576 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9220 -0.6348 2.2772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4778 3.8435 1.7959 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4512 2.4488 2.2752 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8794 -4.7658 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4948 3.8473 -0.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9513 -2.9582 3.1022 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6556 2.1965 -1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4750 0.2352 1.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3128 3.6271 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0125 4.3603 -2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7692 4.4082 -1.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7614 4.8949 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3699 -1.1640 1.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2145 2.2364 -0.6136 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7648 -2.4908 -0.3317 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4638 -0.9424 -0.7245 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 16 1 0 0 0 0 1 42 1 0 0 0 0 2 13 1 0 0 0 0 2 15 2 0 0 0 0 3 13 2 0 0 0 0 3 21 1 0 0 0 0 4 5 1 0 0 0 0 4 28 2 0 0 0 0 5 6 1 0 0 0 0 5 53 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 9 14 2 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 23 1 0 0 0 0 19 21 2 0 0 0 0 19 25 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 22 26 1 0 0 0 0 22 45 1 0 0 0 0 23 27 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 24 28 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 29 1 0 0 0 0 29 52 1 0 0 0 0 M END > 60167880 > 0.8 > 1 11 72 30 66 76 13 59 88 94 95 43 49 68 50 74 46 39 85 37 47 32 56 98 91 96 20 22 44 35 102 77 57 87 93 104 65 24 48 61 90 86 73 25 78 45 33 83 75 55 10 12 14 69 84 7 9 81 36 26 17 23 92 8 52 60 71 4 6 42 54 3 31 28 67 51 79 58 5 27 53 63 41 2 101 100 62 21 70 82 15 97 40 103 64 89 34 80 99 38 29 19 16 18 > 38 1 -0.87 12 -0.15 13 0.62 14 -0.15 15 0.41 16 0.51 17 -0.15 18 -0.14 19 -0.14 2 -0.62 20 -0.15 21 0.16 22 -0.15 23 -0.15 24 0.05 25 0.14 26 -0.15 27 -0.15 28 0.23 29 0.14 3 -0.62 37 0.15 38 0.15 4 -0.71 41 0.15 42 0.4 43 0.15 44 0.15 45 0.15 46 0.15 5 0.57 50 0.15 51 0.15 52 0.15 53 0.27 6 -0.71 7 0.14 8 -0.14 > 6 > 10 1 1 donor 1 4 acceptor 1 6 acceptor 3 1 2 15 cation 3 2 3 13 cation 3 7 10 11 hydrophobe 5 4 5 6 28 29 rings 6 18 22 23 24 26 27 rings 6 2 3 13 15 19 21 rings 6 8 9 12 14 17 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 039616C800000001 > 88.4806 > 50.937 > 11069576 57 18408039602512993046 11578080 2 16084763665443682982 11991303 11 17465405383883085260 12156800 1 15888196248545856908 12655364 74 13028976029359525859 13083527 12 18262227808372189656 13150687 139 18123488317503055556 13383661 66 16981278331765729079 1361 2 18047191036349938749 14117953 113 17764307245756614493 14674994 50 14572055472796193146 14675020 138 18125147488226564216 15003188 105 18409451392401562447 15183329 4 18273216401059123073 15250474 111 18412261740459881417 15484559 13 18122353629386054980 16993438 75 17393049847130390651 17138139 8 17627225998440598653 17492 89 18339923697679150123 18681886 176 18273498996505248840 19026451 147 18335413547931085762 19319366 153 18192989546388315740 1979834 28 17489303071259411959 20028762 73 18342463651675876460 20626108 58 18265041445241593864 20715895 44 17979347557012141765 21133410 52 18337094732166717754 21315764 371 15337966734494040631 23559900 14 17844256120699307615 238 59 18263937677290697280 3004659 81 18413107247563340873 3680242 22 18339645525911955699 404807 78 17318462260110949795 4280585 95 17908720431801888270 4573279 79 16012641294086765178 463206 1 18199468942804493511 474144 1 18411693326669905527 484985 159 16381958260422392738 5265222 85 15530836110550044958 57527293 21 17612873696103091050 6823239 73 17844542006385917798 > 566.92 10.58 5.27 1.83 18.94 1.48 0.31 -5.17 1.21 -5.08 0.49 -1.96 -1.13 -2.74 > 1241.434 > 304.7 > 2 5 10 $$$$