55372190 -OEChem-05032417463D 54 56 0 0 0 0 0 0 0999 V2000 -4.6338 0.1041 -1.7703 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4913 1.7797 1.5778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1131 2.6747 0.1824 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4282 0.4497 0.7774 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 -2.7914 -0.4874 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6956 2.4820 0.0505 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 2.9255 -0.9636 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2870 2.8460 -0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1806 2.5535 -0.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7939 2.3802 0.5434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2555 2.2916 1.0089 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4004 1.0708 -0.3786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8099 0.9529 0.6154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4472 3.3858 -1.0455 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0002 0.8764 -0.1076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1344 -0.2143 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8400 -1.5341 -0.1166 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7905 -1.2879 -0.7649 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6511 -0.9040 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5153 -0.3671 -0.4736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6494 -1.4577 0.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0200 -2.6234 -1.1331 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7455 -1.8939 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 -4.0100 -0.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5929 -2.8809 -1.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1090 -3.5830 -0.1216 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9738 -3.2253 1.2152 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7475 1.3978 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8948 2.9509 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5298 2.4828 -1.9419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7001 4.0138 -1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1093 2.3745 -1.3968 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 3.9350 -0.5260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8903 2.9525 -1.2784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4161 3.0474 0.4083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9352 2.2442 2.0572 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0186 3.0776 0.9584 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0031 4.2910 -0.7811 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5919 3.6841 -1.6490 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0846 2.7437 -1.6608 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5350 1.7784 -0.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2127 -0.1762 1.5446 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4439 -0.3733 -1.0357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0881 -2.3360 0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1265 -2.9101 -2.1748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -1.6255 2.6220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5889 -4.1105 0.9664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 -4.0437 -0.5662 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1956 -4.9004 -0.4793 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4981 -2.3811 -2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4320 -2.4482 -0.6892 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8636 -3.9215 -1.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2862 -4.6225 -0.3850 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -3.9855 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 18 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 14 1 0 0 0 0 4 12 2 0 0 0 0 4 19 1 0 0 0 0 5 17 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 12 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 16 42 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 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 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 24 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 26 27 2 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 M END > 55372190 > 1.4 > 1 37 41 29 34 61 8 45 22 18 56 64 33 6 23 39 35 2 12 38 69 62 16 24 13 54 43 3 4 28 20 73 14 21 50 59 10 68 71 47 15 9 60 70 49 25 66 5 40 63 36 72 7 42 67 44 52 55 65 19 26 27 30 58 32 46 51 48 17 31 53 11 57 > 33 1 -0.08 10 0.57 11 0.44 12 0.2 13 -0.14 14 0.3 15 -0.15 16 -0.15 17 0.1 18 0.04 19 0.23 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.37 25 0.37 26 -0.15 27 -0.15 3 -0.66 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.84 53 0.15 54 0.15 8 0.06 9 0.18 > 9 > 7 1 2 acceptor 1 4 acceptor 1 5 cation 4 6 7 8 9 hydrophobe 5 1 4 12 18 19 rings 6 13 15 16 17 20 21 rings 6 18 19 22 23 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 034CE99E00000001 > 71.1922 > 35.593 > 10391435 84 18339631262177612528 10928967 22 17986391303039575933 11186622 123 18187917370220953625 11197282 1 18410292536118883919 11315621 136 18188490293194495884 117089 54 18410579525833966663 12422481 6 17275390880213640684 1361 4 18411138039412679644 1361 87 18337666417122646631 13690498 29 18041847207695935605 14251764 30 18411982463968512038 14444916 359 17905049154130006357 14950920 106 16916227818426348865 15019793 15 18412822516791274486 15274700 232 17334220022980357958 17909252 39 18339080509498983952 19301676 85 18194113015813563759 21196832 93 18338524049963800678 21307412 95 18265891359214179341 21599406 157 17821447950176594318 229767 8 18411427231976980167 23379529 103 18409448063823019873 23424784 1240 18410012169074690579 23559900 14 18408876335347147357 2748736 6 8502375490586980574 2838139 119 8502653701494294608 3089732 80 18411136939399846247 4073 2 18410287017086545528 437795 150 18266192638617804070 437795 163 18336830798057626046 44062 13 18337388249677298993 4435113 14 18340779177464634102 444735 86 18189040040312636371 484989 97 18341620279160860022 50009960 94 18117529934947458906 5365585 94 18187645873081025241 5912855 24 18339934817619044185 6201320 221 16830084596075807167 6431902 208 18338230569914797621 6636798 310 17346306142375169123 7970288 3 18339923689236427876 8863177 126 18342174449631097676 9511036 111 17322376109685442274 > 538.68 17.99 5.71 1.36 4.27 1.71 0 17.83 2.84 0.53 0.65 -0.95 0.21 2.52 > 1119.412 > 310.4 > 2 5 10 $$$$