10288859 -OEChem-04242412353D 54 56 0 0 0 0 0 0 0999 V2000 2.3163 -2.0794 1.4615 S 0 0 0 0 0 0 0 0 0 0 0 0 4.0619 2.2317 -0.6228 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5557 -1.9374 -1.7688 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 -3.2193 -0.0196 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7961 -1.0665 0.2091 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8032 1.6669 0.1348 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2290 2.7626 2.5392 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3513 2.6211 0.2692 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3519 -0.9384 -0.8578 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6522 -0.9835 -0.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7148 -0.4157 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8312 -1.5657 0.8429 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3880 0.9537 -1.8757 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0658 -1.7769 1.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -1.4879 0.0380 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 -1.6231 -0.0925 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3853 -0.6023 2.5572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2952 2.0628 -0.4006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4633 -1.5532 -1.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6558 -1.8244 1.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0566 2.1230 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4343 2.2548 -1.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6338 -1.8857 -0.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 -1.6845 -1.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0387 -1.9557 0.9146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4601 1.7994 -0.0527 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7784 1.7390 0.8540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4007 1.6073 1.0279 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8506 2.3321 -2.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1125 -2.0262 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3117 1.9881 1.4279 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7264 2.4834 1.3101 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6566 -0.3232 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9150 -1.1240 -2.0633 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5564 0.8675 -2.5818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2565 1.2836 -2.4564 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9890 -2.6911 2.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9168 -1.9385 0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5791 -0.4399 3.2802 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3072 -0.8018 3.1124 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5217 0.3244 1.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -1.3983 -2.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -1.8595 2.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8295 2.5186 -2.4595 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2914 -1.6260 -2.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6458 -2.1047 1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4348 1.5817 1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0447 1.3273 2.0148 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4555 1.4372 -2.6535 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5152 3.1825 -2.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2939 2.5399 -3.3945 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7409 2.7997 1.8961 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3082 1.0865 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1532 3.0880 2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 13 1 0 0 0 0 2 18 1 0 0 0 0 3 30 1 0 0 0 0 4 30 1 0 0 0 0 5 30 1 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 54 1 0 0 0 0 8 32 2 0 0 0 0 9 10 1 0 0 0 0 9 15 2 0 0 0 0 10 11 1 0 0 0 0 10 12 2 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 22 2 0 0 0 0 18 27 1 0 0 0 0 19 24 1 0 0 0 0 19 42 1 0 0 0 0 20 25 2 0 0 0 0 20 43 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 21 29 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 30 1 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 28 1 0 0 0 0 27 28 2 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 49 1 0 0 0 0 29 50 1 0 0 0 0 29 51 1 0 0 0 0 31 32 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 M END > 10288859 > 1 > 2 26 58 76 116 19 1 42 65 60 57 112 51 122 100 14 55 33 64 85 75 15 8 4 136 96 50 12 87 53 93 56 68 124 111 7 130 9 3 11 49 20 27 86 81 13 108 36 98 31 43 117 94 6 82 132 67 47 83 74 48 39 104 137 131 72 29 59 110 138 91 41 30 25 126 18 113 69 107 97 127 16 38 118 66 32 134 37 45 119 35 52 17 129 78 5 54 103 109 115 90 101 125 114 89 70 10 61 80 102 28 135 133 105 99 24 71 123 79 44 21 106 128 95 40 73 139 77 120 23 62 84 22 121 88 46 92 63 34 > 39 1 -0.08 10 0.05 11 0.18 12 -0.14 13 0.23 14 0.18 15 0.33 16 0.05 18 0.1 19 -0.15 2 -0.33 20 -0.15 21 -0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.14 3 -0.34 30 1.16 31 0.34 32 0.66 4 -0.34 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.34 54 0.5 6 -0.36 7 -0.65 8 -0.57 9 -0.57 > 10 > 9 1 17 hydrophobe 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 7 8 32 anion 5 1 9 10 12 15 rings 6 16 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 009CFEDB00000002 > 65.9207 > 45.734 > 104564 63 18269848651564295893 10675989 125 17762343913227260805 1100329 8 18339082566650947440 11513181 2 18129959921888229062 11578080 2 17489583442677051378 12422481 6 18336825273874641160 12633257 1 18336549296461454192 12788726 201 18272092759265640427 13140716 1 18411131412378511640 13583140 156 16879915123567965264 13692114 37 17917146101406669425 14117953 113 17688591559073826637 14464042 87 18411419552606382391 15968369 153 17917702527099221881 20691752 17 17822297898577203216 20764821 26 18040989614269129580 20905425 154 18199196246830580927 23419403 2 17910633783591524392 23559900 14 16733252547766973462 244849 19 16702023037630312686 25147074 1 18334862714739418556 2818148 4 18334295323541945422 3052486 1 18337664231232368674 338550 245 18335998535894543189 350125 39 18340499910855182153 4058900 60 17315933336522896556 460360 51 17968085426295170244 469060 322 17896027776733728698 5895379 119 18202008685704861192 6287921 2 17194055396854995529 6438718 38 18272088249428868294 7064713 232 18200315385936998176 7471813 234 18339344362420226366 > 621.83 10.13 4.09 2.16 0.1 0.81 -0.35 -2.68 -2.41 2.84 -0.13 -0.25 0.72 -3.59 > 1305.752 > 356.4 > 2 5 10 $$$$