5280745 -OEChem-04262408113D 57 56 0 1 0 0 0 0 0999 V2000 -4.0868 -3.3408 -0.9455 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0093 3.9985 -0.8220 O 0 0 0 0 0 0 0 0 0 0 0 0 5.3727 -1.6983 -1.4670 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5293 2.8207 0.7864 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3651 1.7785 -1.2266 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 2.8086 -0.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 2.7968 0.5033 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8059 2.2112 0.8616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2934 3.3941 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3796 -1.6059 0.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0798 -0.4810 -0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9511 -2.7676 -0.3045 C 0 0 1 0 0 0 0 0 0 0 0 0 5.1810 2.1474 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1230 3.4087 0.1175 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5395 0.6504 0.7447 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3636 -0.3446 0.5299 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8712 1.0068 0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5121 -1.0037 -0.5639 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2938 -3.8471 0.5095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5424 -2.0066 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1816 1.7843 -0.0163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9695 -3.9086 0.7182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2180 -1.9467 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0422 -2.9387 0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2914 -2.9166 0.3310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7548 2.2442 -1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0373 3.8395 -0.3351 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0580 1.7651 0.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3371 3.3586 1.4452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8647 2.8366 1.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4401 1.2382 1.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2944 2.8390 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5804 4.4202 -0.7073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5080 -1.1925 1.1242 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0732 -1.9743 1.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 -0.8812 -0.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3944 -0.0849 -0.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3220 -2.4057 -1.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6304 3.0801 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1639 3.9892 1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4640 2.3892 0.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2693 0.2703 1.4678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6787 1.0550 1.2887 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8192 -0.2724 1.4782 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2397 -0.9701 0.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8559 1.0483 -0.3440 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9759 -0.2436 -1.1453 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9271 -4.5998 0.9727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9642 -2.8165 0.5901 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 -4.7126 1.3252 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7419 -3.5647 -0.2623 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8974 3.9811 -0.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -1.1396 -0.8040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4521 -2.1176 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 -2.0655 -2.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7441 -3.7150 0.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9411 3.5534 0.2806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 51 1 0 0 0 0 2 14 1 0 0 0 0 2 52 1 0 0 0 0 3 18 1 0 0 0 0 3 55 1 0 0 0 0 4 21 1 0 0 0 0 4 57 1 0 0 0 0 5 21 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 14 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 15 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 19 1 0 0 0 0 12 38 1 0 0 0 0 13 17 2 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 21 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 18 20 1 0 0 0 0 18 47 1 0 0 0 0 19 22 2 0 0 0 0 19 48 1 0 0 0 0 20 23 2 0 0 0 0 20 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 56 1 0 0 0 0 M END > 5280745 > 1.2 > 1 26 69 111 60 51 5 107 27 23 43 62 147 119 24 121 67 140 75 104 141 133 92 102 86 34 96 142 138 38 37 58 132 136 59 46 114 113 89 116 52 78 105 8 54 125 82 148 68 94 17 11 79 85 103 36 33 123 22 15 122 101 115 80 48 19 87 110 73 61 28 31 109 144 137 112 95 130 145 41 128 124 88 126 77 25 135 93 47 98 45 143 18 139 49 71 12 55 91 117 65 81 97 129 20 44 57 70 131 6 134 30 108 21 39 42 120 127 53 40 106 10 64 35 66 99 90 4 72 14 76 50 13 83 100 146 63 32 2 3 56 118 84 16 74 9 7 29 > 32 1 -0.68 12 0.42 13 -0.29 14 0.28 15 0.06 16 0.14 17 -0.29 18 0.42 19 -0.29 2 -0.68 20 -0.29 21 0.66 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.68 39 0.15 4 -0.65 46 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.4 52 0.4 53 0.15 54 0.15 55 0.4 56 0.15 57 0.5 8 0.14 > 15 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 4 5 21 anion 5 6 7 8 9 13 hydrophobe > 25 > 2 > 0 > 4 > 0 > 0 > 1 > 1 > 005093E900000001 > 23.8803 > 50.806 > 10864689 126 18194405481136343908 11273773 38 18338516339964501017 12925494 130 18410853304582360115 13561361 72 18409441493140125176 14251764 38 18194122047665413714 144659 178 18263368138884519372 15320467 1 18266177227636224808 15721738 15 15809726152471890956 16067690 210 15768649733597362777 21315763 129 18195527232517118418 21585483 110 18191017899187237029 325973 47 17905609156885653097 338550 245 18335144223722875180 4144715 1 18263652925840411642 437795 96 18409165528126043459 463206 1 18411141337547220992 508706 21 18263639735203956859 550186 83 17822555192962352168 6433294 58 18194118516975533992 > 485.14 14.3 6.9 0.94 2.24 0.43 -0.11 4.52 -0.7 -4.58 -0.03 -0.08 -0.03 0.97 > 924.052 > 295.4 > 2 5 10 $$$$