57397718 -OEChem-04192402463D 54 56 0 1 0 0 0 0 0999 V2000 1.8925 3.9048 -0.7735 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.0364 1.7866 0.7892 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2585 -3.0132 -1.7868 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3434 -3.8447 0.8189 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.0405 -2.5262 1.1489 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.5190 -3.1341 -0.8665 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7861 -1.6776 -0.0444 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3848 -4.4264 -1.5204 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0840 -3.1523 0.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6973 2.8150 -0.9037 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 0.1086 2.1737 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4405 0.5181 0.8536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3554 -0.3941 -0.1982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9949 1.8281 0.6785 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2770 0.8974 2.5382 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9760 0.2186 3.3129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4639 2.2260 -0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8243 0.0038 -1.4252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3786 1.3138 -1.6003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5933 4.0090 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6519 3.3162 0.1158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6475 3.7005 -0.7579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4817 1.7701 -0.1358 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3621 0.6334 -0.0205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6836 4.9557 -1.5358 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8758 -0.5781 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6996 0.7455 -0.4000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2875 -2.3510 -1.1945 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0645 -1.5652 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7269 -1.6773 0.5831 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5509 -0.3538 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9744 -2.7409 0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3520 -3.3163 -0.7398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3063 -0.9460 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0720 2.5422 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7177 0.5087 3.4627 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0287 0.8109 1.7457 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0710 1.9622 2.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -0.3566 3.0778 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3922 -0.1759 4.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6744 1.2556 3.4958 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7132 -0.6792 -2.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9609 1.6047 -2.5610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3791 5.0749 0.6444 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9790 3.6609 1.4672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9259 4.9416 -2.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6601 5.0952 -2.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5014 5.8223 -0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8413 -0.7402 0.7581 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1027 1.6800 -0.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7595 -1.6789 -1.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3279 -2.6140 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5916 -0.2570 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0661 -5.0650 -1.2198 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 20 1 0 0 0 0 2 21 1 0 0 0 0 2 23 1 0 0 0 0 3 28 1 0 0 0 0 4 32 1 0 0 0 0 5 32 1 0 0 0 0 6 32 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 33 1 0 0 0 0 8 54 1 0 0 0 0 9 33 2 0 0 0 0 10 22 1 0 0 0 0 10 23 2 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 14 17 2 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 19 1 0 0 0 0 18 19 2 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 22 2 0 0 0 0 22 25 1 0 0 0 0 23 24 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 46 1 0 0 0 0 25 47 1 0 0 0 0 25 48 1 0 0 0 0 26 30 1 0 0 0 0 26 49 1 0 0 0 0 27 31 2 0 0 0 0 27 50 1 0 0 0 0 28 33 1 0 0 0 0 28 51 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 29 32 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 57397718 > 1 > 2 63 75 32 73 40 71 7 93 35 121 54 122 66 24 12 25 39 13 27 49 68 111 99 37 61 47 41 100 116 96 104 112 90 15 94 59 17 69 62 10 51 106 45 1 5 23 82 28 14 36 118 58 46 95 81 119 4 21 92 91 38 42 76 8 109 33 102 18 115 72 85 57 97 88 11 110 19 50 44 20 31 87 64 78 34 117 26 65 9 6 30 53 74 22 29 52 79 43 16 89 3 86 101 84 48 67 98 107 77 120 105 60 114 70 56 103 108 83 55 80 113 > 39 1 -0.33 10 -0.57 11 0.14 12 -0.14 13 0.08 14 -0.15 17 0.1 18 -0.15 19 -0.15 2 -0.08 20 0.41 21 -0.14 22 0.05 23 0.33 24 0.05 25 0.18 26 -0.15 27 -0.15 28 0.68 29 -0.14 3 -0.34 30 -0.15 31 -0.15 32 1.16 33 0.66 35 0.15 4 -0.34 42 0.15 43 0.15 49 0.15 5 -0.34 50 0.15 52 0.15 53 0.15 54 0.5 6 -0.34 7 -0.36 8 -0.65 9 -0.57 > 9 > 9 1 10 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 11 15 16 hydrophobe 3 8 9 33 anion 5 2 10 21 22 23 rings 6 12 13 14 17 18 19 rings 6 24 26 27 29 30 31 rings > 33 > 0 > 1 > 0 > 0 > 0 > 1 > 1 > 036BD1D600000002 > 74.5285 > 45.735 > 10190108 129 18200310039667792684 10928967 22 18116723914965937385 10940486 97 17755314374814207356 11409948 41 17983281910828934711 11443803 9 17970636401901645988 117089 54 18410866459867253567 11796584 16 18115292402582853957 12342043 65 18201720600715641498 12559416 39 18194092279374653735 13553639 21 17973447890739412523 14114206 34 17024044648503657076 14400156 147 17913513259149265886 14725015 67 18338801117682060303 14866123 147 18196099846347324913 14950920 106 16988556870991651433 15003188 105 17896310484097275048 15467298 65 17550388879578104247 15484559 13 17468492854719325109 15510800 12 18410564085589567639 15803439 3 16597072706633092380 17492 89 18410294700745614532 17909252 39 18341058458472542632 19304671 126 12035440614814007662 1979834 28 18200310060267085544 20775438 99 18049154768027219443 21315759 227 18261095366581594485 23559900 14 18410291376414761557 23569914 152 18196905853179467583 23572383 38 18339910546309675493 3383291 50 17905894678202422913 404807 14 18338528460852729691 437795 139 18265330604321511586 4461854 278 18126005116455492450 469060 322 17842243086322770813 508706 21 18193268590192107917 57676310 184 17697336027080605054 613672 6 18337932542087129965 6201320 77 15695215525991083302 6823239 73 18267017268037607608 7970288 3 18338240353713472862 9831232 110 17903081367860868111 > 635.14 15.66 6.61 1.95 12.56 0.64 -1.25 -23.05 -1.64 0.34 3 -3.44 -0.14 3.86 > 1335.558 > 364.3 > 2 5 10 $$$$