4471968 -OEChem-05191301363D 55 56 0 0 0 0 0 0 0999 V2000 -0.6154 -0.9185 1.6200 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2038 -1.2698 -0.0954 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3090 1.8720 -0.7257 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1217 0.8910 -0.0762 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3037 1.4085 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5838 0.0238 0.5194 N 0 0 0 0 0 0 0 0 0 0 0 0 7.8746 -1.3578 -0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4928 -0.7984 -0.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7280 -2.5184 -0.2070 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5980 -0.9960 -0.1744 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8852 -2.8940 -0.4168 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7213 -0.9193 0.9087 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1866 -2.9775 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0614 0.0620 -1.2731 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6323 -1.1342 0.7818 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9089 0.2506 -0.1922 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7695 0.5865 -1.2374 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3404 -0.6097 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1589 -0.5003 -0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2898 -4.4943 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 1.7224 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5335 0.8089 -0.1548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5779 1.9753 0.0939 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7046 1.1554 0.0322 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1253 3.1095 0.0068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7248 3.3622 0.1120 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9985 3.9293 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2026 0.2310 0.7110 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3876 -0.9756 -1.1944 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1799 -2.9119 -1.0723 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2498 -2.9434 0.6846 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0588 -0.5691 -1.0736 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1359 -0.6005 0.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3051 -3.2227 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9096 -3.2627 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4600 -3.3743 0.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7542 -1.2677 0.8006 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3306 -1.3215 1.8495 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7420 0.1729 0.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7359 -2.5957 0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6655 -2.5645 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7185 0.3332 -2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9510 -1.7957 1.5827 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4509 1.2513 -2.0359 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7220 -0.8682 1.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8464 -4.9361 0.5940 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7757 -4.9048 -1.1790 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3391 -4.8018 -0.3514 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0116 1.3842 -0.1023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5543 0.0945 -0.0684 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1119 3.5644 -0.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8556 4.0132 0.1609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1128 5.0093 0.0828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4252 2.0698 -0.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8974 -0.8576 0.9136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 2 0 0 0 0 2 19 2 0 0 0 0 3 22 2 0 0 0 0 4 19 1 0 0 0 0 4 21 1 0 0 0 0 4 49 1 0 0 0 0 5 23 1 0 0 0 0 5 28 1 0 0 0 0 5 54 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 6 55 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 29 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 19 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 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 20 1 0 0 0 0 13 40 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 2 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 23 24 1 0 0 0 0 23 26 2 0 0 0 0 24 50 1 0 0 0 0 25 27 2 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 4471968 > 1 > 1 59 97 123 54 70 15 91 30 115 112 63 102 61 78 34 29 24 124 4 100 26 96 53 44 77 65 73 22 33 38 7 119 74 113 3 81 60 80 98 45 76 37 14 69 64 104 5 50 27 2 105 95 117 49 40 18 125 99 118 36 109 56 66 58 85 106 84 82 68 107 8 89 121 20 52 92 79 17 120 31 12 114 10 47 48 86 116 51 62 25 55 67 19 46 87 88 90 57 75 71 83 13 103 94 9 110 101 16 72 21 108 42 43 6 93 39 35 11 41 23 122 111 28 32 > 34 1 -0.38 10 0.06 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 -0.15 19 0.57 2 -0.57 21 0.12 22 0.54 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.5 3 -0.57 4 -0.55 42 0.15 43 0.15 44 0.15 45 0.15 49 0.37 5 -0.55 50 0.15 51 0.15 52 0.15 53 0.15 54 0.37 55 0.37 6 -0.49 7 0.14 8 -0.14 > 11 > 10 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 7 11 12 hydrophobe 6 21 23 24 25 26 27 rings 6 8 14 15 16 17 18 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 10 > 00443CA000000001 > 85.293 > 50.782 > 10100884 174 18335135440335991706 10411042 1 18339360881534132257 10595046 47 18334298639325548932 10670039 82 18334009463213754025 11463208 1 18057616356433793470 11963148 33 18410849936922662526 12539745 222 17703796908012952379 12645989 146 18340207513755941327 13248334 5 17762618800362819481 1361 4 18339080380819178770 13631057 29 18409446973449621761 13673619 4 17989205980050727089 13690498 29 18187074097465598549 13782708 43 18060413616575909681 13974486 7 18268982271379753199 14068700 675 18335422391648731413 14251764 18 17895199866606990316 14919807 6 8357985524110758552 14931854 50 17822561811970905835 15082195 135 17750246975014266652 15152005 304 18267597977761276847 15152005 77 17917429874318414103 15183329 4 17458627792155606354 15461852 350 18412269407372000780 1577012 14 17822573777380404192 15773216 30 17975418232914232197 16067689 68 17917447393099169163 21130935 74 18270117887002739770 21267235 1 18408606981105015761 21792965 169 18114761407307129318 22002106 203 18057311980944277743 23522609 53 18122099513161667285 23523766 6 18191866932954985317 23523788 1 17417547886111090751 23559900 14 18335983159563853800 23569943 247 17761777270193017042 25242607 90 18201152282681308819 2835820 83 18267584792680961991 397830 11 17917414459273898216 406291 66 18338516443328903439 4339292 15 18059562599482921623 437795 160 18337942434108475842 44280117 145 18410857633645975060 54039377 194 18410013269203983903 5470011 282 17604434123551586487 5718773 13 18411982494423471815 58083652 198 15338821058880639577 636775 8 18412268337086796510 9896288 288 18201160936992450305 > 553.39 27.33 4.42 0.98 11.24 0.3 -0.11 33.32 3.58 -12.1 0.43 1.14 0.15 -1.15 > 1134.21 > 320.5 > 2 5 10 $$$$