24793045 -OEChem-04242420453D 53 56 0 0 0 0 0 0 0999 V2000 -2.3360 -2.5114 -0.1681 S 0 0 0 0 0 0 0 0 0 0 0 0 3.9612 -0.6276 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5847 4.4485 0.8440 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0031 3.1040 -0.7289 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0072 -0.0123 -0.7494 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 2.5102 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7772 3.7581 -0.7109 N 0 0 0 0 0 0 0 0 0 0 0 0 7.3236 -1.9953 0.4052 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3825 0.4036 0.0671 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9038 0.0976 -0.1826 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5475 1.7369 0.7984 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2163 1.2556 -0.8983 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8230 2.8636 0.0683 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4123 3.3751 0.2683 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9828 2.9829 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0047 -1.3195 0.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6461 1.8377 0.5063 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8430 -2.0297 -0.8830 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2538 -1.3339 0.9009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9125 1.9619 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1269 1.1417 0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9203 -2.7227 -1.4241 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1284 -2.6743 -0.7475 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 -1.1112 -0.3785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1119 -2.3258 -0.0809 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1179 -0.9976 -0.3011 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8819 -3.4267 0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8881 -2.0984 0.0739 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2700 -3.3131 0.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9350 -2.9779 1.5385 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8890 0.4930 -0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8025 -0.8223 -0.7695 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4045 -0.0989 0.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1550 1.6429 1.8196 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6118 1.9771 0.9052 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6611 1.3969 -1.8913 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1652 1.0249 -1.0666 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 3.7898 0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2815 3.0468 -0.9106 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2662 1.0397 1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -2.0596 -1.3905 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4367 -0.7964 1.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0011 1.7197 -0.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 0.8450 1.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8169 -3.2847 -2.3452 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9991 -3.1984 -1.1276 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6171 -0.0626 -0.5400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4259 -4.3867 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9691 -2.0109 0.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8701 -4.1708 0.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3272 -2.2344 2.2379 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 -3.9603 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8483 -3.0221 1.6503 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 9 1 0 0 0 0 2 16 1 0 0 0 0 3 14 2 0 0 0 0 4 7 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 24 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 6 14 1 0 0 0 0 7 15 2 0 0 0 0 8 19 1 0 0 0 0 8 23 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 15 17 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 40 1 0 0 0 0 18 22 2 0 0 0 0 18 41 1 0 0 0 0 19 42 1 0 0 0 0 20 21 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 26 2 0 0 0 0 25 27 2 0 0 0 0 26 28 1 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 29 2 0 0 0 0 28 49 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 30 53 1 0 0 0 0 M END > 24793045 > 1.2 > 1 20 86 8 62 102 103 68 48 114 74 119 32 71 76 107 37 88 125 54 60 53 117 110 45 28 135 94 10 120 91 57 79 92 46 67 81 69 95 78 100 12 98 89 85 80 101 19 58 59 70 132 134 7 43 122 63 40 31 73 56 66 17 97 9 106 136 108 82 118 24 104 11 65 99 51 126 128 14 87 18 115 113 96 133 90 130 105 41 44 75 116 111 39 84 30 38 50 123 109 72 27 34 16 112 13 127 3 124 23 61 15 33 77 36 131 6 129 42 26 52 4 22 93 83 29 55 49 47 121 64 35 25 21 5 2 > 37 1 -0.33 12 0.3 13 0.3 14 0.72 15 0.2 16 0.08 17 -0.15 18 -0.15 19 0.16 2 -0.36 20 -0.04 21 0.46 22 -0.15 23 0.16 24 0.08 25 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.23 4 -0.02 40 0.15 41 0.15 42 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 6 -0.66 7 -0.41 8 -0.62 9 0.28 > 9.2 > 10 1 2 acceptor 1 3 acceptor 1 30 hydrophobe 1 5 acceptor 1 7 acceptor 1 8 acceptor 5 4 7 15 17 20 rings 6 24 25 26 27 28 29 rings 6 6 9 10 11 12 13 rings 6 8 16 18 19 22 23 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 017A4FD500000001 > 87.1308 > 50.752 > 10042902 136 18336267855934373844 10050765 1 18410011039636532892 10305334 12 18198911310384705057 10391435 84 18339065017936880248 10838868 158 18196954187840076414 10940486 97 18043819684443888524 11135609 12 18338506534570170192 11135926 11 17978497968872190821 11197282 1 18411700997492104055 11409948 41 17695610142339814159 117089 54 18412832377935725486 11756154 67 18410014316621680998 11828532 37 18116441530184770131 11963148 33 18193830681479305710 12107183 9 18341625849902241961 12166972 35 17894914061374870055 12645989 146 18341613767178550015 13690498 29 18114184073176132125 14068700 675 18333450932718272892 14117953 113 18340200809496076447 14420673 8 18408887352523226427 14429380 30 18409167714291030650 14725015 67 18410570704530023831 14866123 147 18340210705206585089 15274700 147 15101304179150959639 15274700 256 18408316689368068626 15351339 4 18042395850849836234 15400415 2 17257370740030059844 15419008 47 18060134323928240098 15510800 12 18341322336456175263 15803439 3 16884951922159043885 16120349 21 18341339899126328065 17138139 8 17968094171444307986 17492 89 18411134774847683613 17627616 140 17827635855278274915 19246450 95 18055092969237991625 208703 8 18409725175139350979 21279426 13 18261663862091941479 21585480 29 17557962194951353646 22889206 1 17411044454504523336 229767 8 18117285967899590739 23559900 14 18338791342604753529 32027 91 18340481275002822597 3383291 50 18408038528845814931 3680242 22 18267595774541890459 4144715 1 18117563044903402867 437795 70 18408609136799355738 4435113 14 17629496194069211734 5104073 3 18131354132934409657 54583773 228 18408046226544417404 56633871 153 18200590418990487071 5718773 13 18411416211063602307 7970288 3 18411135818503260686 > 582.82 18.66 6.05 1 9.02 3.53 0.03 -25.07 -0.93 -1.38 0.17 0.69 -0.36 1.95 > 1232.963 > 328.1 > 2 5 10 $$$$