57863814 -OEChem-04232410283D 50 51 0 0 0 0 0 0 0999 V2000 1.7562 -0.0548 -0.1994 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 -2.1186 0.2013 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8997 -0.7442 1.0735 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1072 1.2456 -0.2623 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9490 1.5460 0.8810 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5542 1.3738 0.5619 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5227 1.0789 -0.7634 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4376 -0.3233 -0.8390 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8763 -1.1430 -1.2985 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3467 0.0809 -0.9411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5054 -1.3252 -0.7504 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5926 1.8778 -0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4800 1.0965 0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2739 0.9764 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -2.4172 -0.1193 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1595 -0.1017 0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4947 -0.8486 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7953 -0.2767 -0.0493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5572 -3.7480 0.2549 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0835 -0.8253 1.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0667 1.0204 -0.4849 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7869 -1.0187 0.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3295 1.5755 -0.2786 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0499 -0.4636 0.7986 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3210 0.8335 0.3632 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7643 2.7036 0.0887 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8420 -0.6779 -2.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4200 -2.0898 -1.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2149 0.4877 -1.9481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7775 -0.9231 -1.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1792 2.2441 -1.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1687 2.7470 0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8825 0.7468 1.5811 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2442 1.7733 1.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6965 0.5650 -1.6225 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7399 0.2352 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4087 -0.8107 -0.3035 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4926 -3.7057 0.5613 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1320 -4.1624 1.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6394 -4.4365 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5283 -1.2018 1.8954 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5590 -1.6773 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8732 -0.1588 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3086 1.6166 -0.9873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6153 -2.0321 0.9459 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4725 2.5874 -0.6421 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8188 -1.0462 1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1181 3.4213 0.6054 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6642 2.7637 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7978 2.9729 0.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 10 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 5 14 2 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 12 1 0 0 0 0 7 14 1 0 0 0 0 7 35 1 0 0 0 0 8 11 1 0 0 0 0 8 17 2 0 0 0 0 9 11 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 15 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 16 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 15 19 1 0 0 0 0 16 20 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 23 1 0 0 0 0 21 44 1 0 0 0 0 22 24 2 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 47 1 0 0 0 0 26 48 1 0 0 0 0 26 49 1 0 0 0 0 26 50 1 0 0 0 0 M END > 57863814 > 1 > 1 58 80 26 42 108 123 133 16 86 131 132 41 64 88 130 69 50 44 56 122 46 27 126 29 99 91 98 85 92 48 96 32 79 52 112 47 100 78 116 110 54 65 36 15 114 33 68 89 124 8 66 37 134 21 111 63 125 31 14 109 49 38 25 67 73 57 70 53 20 117 94 34 40 138 118 129 9 102 87 106 105 10 127 28 77 136 39 113 4 45 95 104 81 61 43 135 62 128 83 24 72 76 90 71 55 137 101 13 121 30 103 97 84 107 82 3 115 6 23 11 60 35 5 120 17 19 12 93 75 74 51 2 119 7 18 22 59 > 28 1 1.09 10 0.17 11 0.05 12 0.3 14 0.57 15 -0.04 17 0.43 18 0.05 19 0.18 2 -0.28 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.08 26 0.28 3 -0.65 35 0.37 4 -0.65 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 6 -0.36 7 -0.73 8 -0.57 9 0.29 > 10 > 8 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 2 8 11 15 17 rings 6 18 21 22 23 24 25 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0372EE8600000001 > 39.0663 > 40.615 > 10 15 18260553363130797996 10190108 129 17095520670026433380 10674148 151 18187080673076418000 12107183 9 18261392286867213516 12778500 126 18408038512440242560 12838862 33 18339630184151864349 1361 4 9078852770178416148 13673619 4 12107785224536587462 13685833 64 10665232562127995989 14068700 675 10807941461546552602 14123256 34 7925912573815179589 14150023 24 18408317774502110523 14251764 18 18410571812367738342 14257110 125 18409729573581026723 14428016 86 18343304743373932049 14444916 359 16515400755815806810 14856354 85 15647055984101164034 15183329 4 16917076559592864812 15238133 3 18261684764975234356 15510800 12 11169914944560075545 15927050 60 18410012164960428694 16992752 21 8790886311007972762 20105231 36 14851604367681371720 20281389 69 18410011083086618636 20554085 129 17704062989621736402 20567600 254 18411976967048358373 21033648 29 18342451590706427137 21150785 3 11167942468355123272 21267235 1 9151168754054198253 21403212 168 18409728443598608550 21591340 7 18413101775611677127 21756936 100 18340764931596125055 23389318 12 9871743612101615088 23522609 53 17386868268774149060 246663 6 14201397179832261264 2838139 119 18201997771918928301 3009799 131 14692575433697937898 3411729 13 18334576798102509403 4093350 32 17775567503826023550 4325135 7 9367345942888758818 4339292 15 16629952369912877615 465052 167 10809354334457210385 504843 32 17346317171413459998 5104073 3 18042982969875747355 5381727 24 18342454855208846807 5385378 56 18335704892842888307 54039377 194 9079107869929325497 59755656 520 18336259136792216318 636775 8 8214142980016098272 7226269 152 18202566197966175656 77188 2 17402052193615925127 9995097 26 10015576220761584725 > 499.61 25.04 2.72 0.97 25.55 1.51 0.03 -16.25 -7.18 -2.47 -0.15 0.57 0.1 -0.17 > 1024.203 > 290.5 > 2 5 10 $$$$