67193672 -OEChem-04252402593D 67 70 0 1 0 0 0 0 0999 V2000 -6.2201 0.1416 -1.9311 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7533 -1.3993 2.3003 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7749 -4.4794 -0.7457 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4393 -0.4782 2.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1232 2.1826 -1.9796 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5385 2.4570 1.5008 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6811 -0.1902 0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0570 1.5011 -0.1604 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6462 1.3186 -0.5165 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8472 0.6542 -0.2857 C 0 0 1 0 0 0 0 0 0 0 0 0 7.0476 -0.2354 0.0942 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4908 -1.1543 1.1681 C 0 0 2 0 0 0 0 0 0 0 0 0 5.0692 -1.4329 0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9345 1.0412 -1.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3581 0.1838 -0.1194 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4170 -0.8299 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0809 -0.4682 -0.3335 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7318 0.8770 -0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6718 2.6110 0.3886 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7482 1.8142 -0.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1938 2.1224 0.5038 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 -1.5113 -0.4210 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6770 1.4539 0.3158 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0251 3.3868 1.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7589 3.6542 -0.7513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 0.9034 -1.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5362 -2.0174 0.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2724 -2.0080 -1.6768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7600 0.5351 1.3620 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5083 1.3212 -0.7965 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4996 -3.0203 0.6150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1872 -1.5100 2.0872 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2355 -3.0109 -1.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4223 0.2696 -0.8627 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6739 -0.5168 1.2957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8492 -3.5170 -0.6407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5051 -0.6495 0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8230 1.5415 0.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8901 0.3702 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3762 -0.8337 -0.7648 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0837 -2.0650 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0637 -2.2571 -0.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4112 -1.6697 1.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5981 0.2327 -2.4164 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 1.3152 -2.0274 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0426 -1.0880 3.0645 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 -1.8808 -0.1835 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 2.4095 -2.9222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5451 2.8801 -0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4158 4.2951 1.7820 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0771 3.6984 1.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8467 2.8042 2.6010 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9232 4.3623 -0.6835 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7646 3.2839 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6808 4.2436 -0.6570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9048 1.7249 -2.1890 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6974 0.5363 -2.4709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 0.1173 -1.4504 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 -1.6397 -2.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1115 0.6033 2.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4885 2.0127 -1.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9896 -3.4255 1.4962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 -2.0245 2.8687 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4160 -0.4437 2.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8728 -1.6766 2.3046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5058 -3.4001 -2.7637 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2161 -1.4686 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 36 1 0 0 0 0 4 12 1 0 0 0 0 4 46 1 0 0 0 0 5 14 1 0 0 0 0 5 48 1 0 0 0 0 6 21 2 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 15 2 0 0 0 0 8 20 1 0 0 0 0 9 18 1 0 0 0 0 9 21 1 0 0 0 0 9 26 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 21 1 0 0 0 0 19 23 1 0 0 0 0 19 24 1 0 0 0 0 19 25 1 0 0 0 0 20 49 1 0 0 0 0 22 27 2 0 0 0 0 22 28 1 0 0 0 0 23 29 2 0 0 0 0 23 30 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 24 52 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 26 58 1 0 0 0 0 27 31 1 0 0 0 0 27 32 1 0 0 0 0 28 33 2 0 0 0 0 28 59 1 0 0 0 0 29 35 1 0 0 0 0 29 60 1 0 0 0 0 30 34 2 0 0 0 0 30 61 1 0 0 0 0 31 36 2 0 0 0 0 31 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 36 1 0 0 0 0 33 66 1 0 0 0 0 34 37 1 0 0 0 0 35 37 2 0 0 0 0 37 67 1 0 0 0 0 M END > 67193672 > 1 > 1 48 74 24 30 82 91 77 83 61 70 85 54 21 62 79 14 43 44 34 26 87 84 32 64 56 88 60 86 18 90 80 53 59 23 37 94 55 4 73 33 76 67 28 3 57 92 12 11 19 93 47 40 51 65 17 72 9 46 68 16 35 78 31 45 58 49 71 41 52 27 50 42 25 20 81 5 69 29 66 15 22 13 2 89 75 10 6 38 8 63 7 36 39 > 42 1 -0.19 10 0.37 12 0.28 13 0.37 14 0.28 15 0.41 16 -0.15 18 0.12 19 0.2 2 -0.19 20 0.16 21 0.57 23 -0.14 26 0.3 27 -0.14 28 -0.15 29 -0.15 3 -0.19 30 -0.15 31 -0.15 32 0.14 33 -0.15 34 0.19 35 0.19 36 0.19 37 -0.15 4 -0.68 46 0.4 47 0.15 48 0.4 49 0.15 5 -0.68 59 0.15 6 -0.57 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.84 8 -0.62 9 -0.48 > 8 > 11 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 3 19 24 25 hydrophobe 3 7 8 15 cation 5 7 10 11 12 13 rings 6 22 27 28 31 33 36 rings 6 23 29 30 34 35 37 rings 6 8 15 16 17 18 20 rings > 37 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 04014B4800000001 > 154.1438 > 55.821 > 10119406 146 18270692952716440958 11007060 377 18334020484416723656 11135926 11 18266452114966806941 11488393 25 17414728574408733671 11513181 2 18057889030963874903 11578080 2 17344335903210155098 11607047 403 15259694937112136717 12788726 201 18410860988157442474 131258 38 17103978379354807187 13140716 1 18198623430788712766 13692115 27 17841997985551086462 14068700 675 18273205418300668389 14856354 85 18273215321919558607 14866123 147 18410005563626856130 15328829 1 18041545984854775922 17492 54 18411414030016762143 17980427 23 17968676929413072877 19958102 18 18059582364653847198 20775438 99 15900612406911234271 21814621 53 14620527687429228204 23559900 14 18113898307996844077 23569943 247 16986608442521107558 25147074 1 18260266395882394028 3383291 50 18342453729827324746 392239 28 18340780281761593057 4403749 210 18338223882730501680 484989 97 18194109953955958767 5085150 59 18339631236117489433 5171179 24 17626403224320085583 70251023 43 17402325370678714611 9896288 288 17915184516148167273 > 707.07 14.87 4.09 1.88 19.11 1.43 -0.27 -2.07 -1.25 -4.37 0.47 -0.12 0.18 -1.6 > 1535.028 > 389.6 > 2 5 10 $$$$