21635957 -OEChem-12262200213D 54 53 0 0 0 0 0 0 0999 V2000 -6.3684 -0.5912 -1.2370 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8419 0.0543 0.8746 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9167 3.0784 0.3436 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5412 2.7276 0.9206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6233 1.9628 -0.4333 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4912 2.2563 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9354 0.7284 0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8444 1.8703 0.5475 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7063 -0.3564 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8629 1.3315 -0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0226 -0.9130 -1.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2365 0.9456 0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6375 -1.5323 -1.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2189 0.3630 -0.9143 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6372 -2.6386 -0.3673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9299 -2.7010 0.7713 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5402 -0.0492 -0.3061 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9956 -1.6637 1.3233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4231 -2.1882 1.5546 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1005 -2.6845 0.2852 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5656 3.4089 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8024 3.9409 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1535 3.6154 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6619 1.9613 1.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5638 2.3658 -0.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0172 1.6895 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8726 1.3886 -0.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 3.0480 -0.8303 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5360 1.0336 1.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0127 0.3052 0.8168 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2693 2.7465 1.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6753 1.1129 1.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6810 0.0513 -0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9255 -1.1777 0.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4310 0.4551 -0.9620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0126 2.0858 -1.2467 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6844 -1.6755 -2.0311 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9437 -0.1268 -2.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 0.2176 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6870 1.8296 0.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2960 -1.9540 -2.3360 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9227 -0.7435 -1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7731 -0.5230 -1.3802 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4209 1.1067 -1.6929 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2738 -3.4897 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0561 -3.5912 1.3855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9356 -0.7816 0.6829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4008 -1.3189 2.2824 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0288 -1.3836 1.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4053 -3.0003 2.2915 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6031 -3.5735 -0.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0998 -1.9124 -0.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1410 -2.9523 0.4952 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2226 -0.8736 -0.8460 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 54 1 0 0 0 0 2 17 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 6 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 12 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 17 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 16 2 0 0 0 0 15 45 1 0 0 0 0 16 18 1 0 0 0 0 16 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 M END > 21635957 > 1.4 > 1 21 68 2 76 34 29 66 6 87 13 46 144 28 3 55 142 114 53 37 47 80 15 4 140 52 120 99 44 123 51 50 83 35 73 67 121 77 145 136 75 90 135 56 98 91 116 92 19 127 26 134 118 101 105 64 54 89 65 137 130 124 109 31 102 122 49 95 128 11 104 20 32 150 43 23 82 48 63 93 108 70 58 10 86 147 69 78 14 40 133 111 12 106 71 27 72 24 85 45 100 139 5 129 42 110 60 88 94 84 96 62 30 119 57 8 141 113 143 59 38 115 107 117 16 126 9 146 25 81 22 79 149 103 36 17 61 74 7 18 112 41 131 138 132 39 97 125 33 148 > 11 1 -0.65 13 0.14 14 0.06 15 -0.29 16 -0.29 17 0.66 18 0.14 2 -0.57 45 0.15 46 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 2 acceptor 1 20 hydrophobe 3 1 2 17 anion > 20 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 014A237500000001 > 2.2739 > 20.356 > 108634 29 18337402564987899934 12166972 35 17677614147152530586 12596599 1 17556870117821932600 12778500 126 16988291889132592865 12838863 1 18337941312922155250 13402501 40 18336267928869391080 13533116 47 18059858402254760129 13617811 41 17530682118092824285 14251757 17 18409452496387070467 14931854 50 18336838485368058958 15110567 62 18410294696386960191 15324115 91 16805882888203406035 17093844 170 18337670935908672840 17492 54 18187377501827942804 20645477 70 18411133658261889508 20775438 99 18199168732849005959 21197605 99 18124596637390875431 3680242 22 18334853870816220282 437795 51 18262250975583987883 5312625 73 18408886248241851659 59755656 215 18260258647471644333 > 399.85 11.62 3.97 1.33 19.27 0.07 0.07 0.19 4.01 -3.65 -1.07 -0.22 -0.6 0.68 > 734.385 > 251.7 > 2 5 10 $$$$