70693547 -OEChem-04252410073D 60 60 0 1 0 0 0 0 0999 V2000 -7.3506 -2.5558 0.0691 I 0 0 0 0 0 0 0 0 0 0 0 0 -0.3200 -1.4449 0.9054 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5809 -1.6586 -1.1729 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0633 -0.6860 -0.8704 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7865 0.6662 -0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0362 -1.3255 0.5201 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1835 1.7672 -0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4070 -2.7238 0.5470 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 2.1013 -0.3008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9638 -2.8404 0.0141 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1852 3.2421 0.5707 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7443 3.6374 0.2306 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7020 2.5238 0.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7086 2.9629 -0.0201 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9762 -1.9636 0.8024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7182 1.8220 0.1433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5375 -4.3153 0.0666 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1380 2.2161 -0.2789 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6982 -1.6937 0.0430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1351 1.0884 -0.1974 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3423 0.2593 -1.2999 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8502 0.8737 0.9808 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2646 -0.7843 -1.2242 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7726 -0.1698 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9798 -0.9988 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0462 -0.5587 -1.2545 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5745 -1.3643 -1.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8331 0.5187 -0.6058 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8053 1.0211 -1.9377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0659 -1.4110 0.8902 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5161 -0.6755 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2962 1.4940 1.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7835 2.6753 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4395 -3.0897 1.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 -3.3968 -0.0337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 1.2049 -0.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6025 2.3661 -1.3590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9622 -2.5440 -1.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8271 4.1230 0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2409 2.9506 1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4573 4.4790 0.8733 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7182 4.0130 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9796 1.6679 -0.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6981 2.1729 1.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 3.3019 -1.0630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 3.8156 0.5964 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 -2.4440 1.7583 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3961 -0.9779 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7259 1.4846 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3892 0.9664 -0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5381 -4.6942 1.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -4.4462 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2180 -4.9377 -0.5242 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 3.0523 0.3414 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1219 2.6035 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7891 0.4152 -2.2223 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6956 1.5117 1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1605 -1.2570 0.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4099 -1.4191 -2.0946 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3184 -0.3201 1.9845 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 19 1 0 0 0 0 2 58 1 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 26 1 0 0 0 0 4 27 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 15 1 0 0 0 0 10 17 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 12 42 1 0 0 0 0 13 14 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 16 1 0 0 0 0 14 45 1 0 0 0 0 14 46 1 0 0 0 0 15 19 1 0 0 0 0 15 47 1 0 0 0 0 15 48 1 0 0 0 0 16 18 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 20 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 25 2 0 0 0 0 23 59 1 0 0 0 0 24 25 1 0 0 0 0 24 60 1 0 0 0 0 M ISO 1 1 123 M END > 70693547 > 1.6 > 1 111 2 13 32 58 33 7 39 21 83 3 85 75 76 29 31 6 17 98 110 42 60 74 66 67 25 45 10 37 87 22 100 36 18 41 69 15 91 77 84 102 38 90 96 47 86 14 99 106 50 56 65 57 40 28 89 34 59 11 54 27 24 52 64 105 92 23 93 72 19 44 12 5 16 30 109 62 4 46 49 43 53 20 78 26 103 73 61 79 80 97 55 101 104 8 71 82 70 95 51 9 81 35 107 63 48 68 88 94 108 > 17 1 -0.08 15 0.06 18 0.14 19 0.66 2 -0.65 20 -0.14 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 3 -0.57 56 0.15 57 0.15 58 0.5 59 0.15 60 0.15 > 15 > 6 1 1 hydrophobe 1 17 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 19 anion 6 20 21 22 23 24 25 rings > 25 > 1 > 0 > 0 > 0 > 1 > 1 > 1 > 0436B2AB00000001 > 26.9568 > 30.503 > 10838868 158 17390246049725165451 11204353 107 18263923414148509955 12166972 35 17896046460052437166 12645989 146 17907864999029351302 13383668 40 18408600367409262021 13553639 21 18261963942393251907 1361 2 18410575132372378456 14784336 7 17987517172840053705 14787075 74 18188212000724825738 15721738 202 17988931093490454163 16067689 302 18267593584014299371 16110190 28 18271529681111910091 20028762 73 18271807985664401684 20721686 56 18334859441283353475 21197605 99 18341051908494149614 437795 96 17972611153821371827 5047190 2 17986098828636056063 5312625 73 18409168809370430658 6669772 16 18268423727988281104 > 514.69 17.93 5.23 1.04 18.81 0.81 -0.12 7.69 -1.12 -5.27 0.69 0.53 0.11 -0.34 > 979.443 > 318.6 > 2 5 10 $$$$