11302680 -OEChem-10221920543D 59 59 0 1 0 0 0 0 0999 V2000 -2.5263 0.7244 2.4819 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6485 -0.8883 -1.0778 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4155 -4.4626 -1.2046 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0185 0.5307 -0.5190 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2033 1.5843 -2.3558 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9882 1.3080 0.1590 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.4297 0.1016 -0.6969 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0139 1.3655 1.3112 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.9547 0.2683 -0.6519 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.2609 0.6288 0.8019 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5257 1.3089 0.5843 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9728 -1.2351 -0.1890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0549 2.4858 1.3937 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2617 -2.1074 -0.9183 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8075 -3.4455 -0.4060 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5066 3.6139 0.9332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7127 -3.6354 -0.4983 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4824 -2.8851 0.5925 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7604 3.8825 -0.5217 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0036 -3.0082 0.4565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2413 4.1045 -0.8585 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7740 -2.3194 1.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1386 2.9056 -0.5368 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2768 -2.4620 1.3955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7423 1.6362 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1566 2.2036 -0.4593 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0815 0.2332 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2419 2.4055 1.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2503 1.0982 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4894 -0.2630 1.3977 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1457 1.2735 0.8487 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0973 1.1882 -0.3079 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3031 0.4158 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2382 -1.5055 0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2267 0.7736 3.1546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5976 -0.7256 -0.9430 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2025 2.4080 2.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9950 -1.8543 -1.9418 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 -3.6136 0.6267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7893 4.3871 1.6426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0699 -3.3276 -1.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9464 -4.7058 -0.4232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1755 -3.2671 1.5740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2144 -1.8221 0.5692 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2186 4.8024 -0.7784 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3387 3.1160 -1.1771 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3125 -2.5872 -0.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2739 -4.0714 0.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3798 -4.3728 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6146 4.9801 -0.3130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3217 4.3421 -1.9266 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5120 -1.2563 1.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4880 -2.7561 2.5476 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1284 2.7185 0.5430 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1721 3.1335 -0.8200 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5732 -3.5157 1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5987 -2.0058 0.4538 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8094 -1.9658 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -0.2907 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 35 1 0 0 0 0 2 9 1 0 0 0 0 2 36 1 0 0 0 0 3 15 1 0 0 0 0 3 49 1 0 0 0 0 4 25 1 0 0 0 0 4 59 1 0 0 0 0 5 25 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 27 1 0 0 0 0 8 10 1 0 0 0 0 8 28 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 2 0 0 0 0 12 34 1 0 0 0 0 13 16 2 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 40 1 0 0 0 0 17 18 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 20 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 22 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 M END > 11302680 > 1.2 > 2 52 123 119 27 1 104 38 130 66 131 36 68 58 85 53 15 110 54 44 96 79 101 30 120 29 126 23 18 50 34 86 25 26 118 32 75 73 105 77 45 92 116 112 65 124 57 87 35 62 125 100 39 83 78 128 117 115 67 42 109 129 41 33 72 103 88 64 10 114 74 82 48 94 4 99 24 121 71 76 80 106 5 12 89 102 108 81 28 20 17 43 91 127 122 56 61 16 47 60 14 93 70 95 90 98 19 84 59 113 37 22 8 9 111 46 107 13 49 97 3 21 63 51 40 31 6 11 55 69 7 > 25 1 -0.68 11 0.14 12 -0.29 13 -0.29 14 -0.29 15 0.42 16 -0.29 19 0.14 2 -0.68 23 0.06 25 0.66 3 -0.68 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 4 -0.65 40 0.15 49 0.4 5 -0.57 59 0.5 7 0.14 8 0.28 9 0.28 > 13 > 13 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 24 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 25 anion 4 16 19 21 23 hydrophobe 4 17 18 20 22 hydrophobe 5 6 7 8 9 10 rings > 25 > 5 > 0 > 2 > 0 > 0 > 1 > 1 > 00AC771800000002 > 34.7131 > 66.031 > 10670039 82 18053103918190533566 1100329 8 18410855503600399150 12553582 1 18121794837055213110 14251757 5 16316114629325594580 14840074 17 18337113346311521634 18336668 15 18261945250842219326 20600515 1 17917417718684440976 20642791 178 18340486677960437097 20764821 26 16535384723073717570 20765182 5 18339913841266957794 22113638 7 18411127014115936902 25019877 29 17273957125900301798 3187 122 17686064894148194520 474144 1 18187661158769482886 6287921 2 17840594686649226622 > 485.14 7.74 6.72 1.7 2.59 1.61 0.28 -4.19 2.52 4.59 -2.07 0.18 0.4 -2.95 > 947.415 > 291.7 > 2 5 10 $$$$