60412118 -OEChem-05052412533D 48 49 0 0 0 0 0 0 0999 V2000 0.6868 -2.8706 0.4439 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.9020 -0.0249 1.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9893 2.4845 -0.2465 O 0 0 0 0 0 0 0 0 0 0 0 0 6.1607 0.7758 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5313 0.1845 -0.5271 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0737 -0.6700 -0.6792 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4892 0.9141 0.2727 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7633 2.2981 -0.3364 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7977 0.1202 0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4985 3.1321 -0.4980 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5908 -1.2653 1.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3037 -0.2271 -0.0298 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5026 -0.9748 -1.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1819 -1.4869 -0.5674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9679 -1.2963 -0.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3063 -0.7582 -0.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9667 -2.7184 0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5098 0.6187 -0.2119 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3960 -1.6154 0.0339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8031 1.1382 -0.1535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 0.2808 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6893 -1.0959 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9810 3.2253 0.9723 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2182 -0.1685 0.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0753 1.0608 1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4695 2.8440 0.3007 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2363 2.1898 -1.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4995 0.6782 1.0390 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2720 0.0064 -0.5755 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7764 -0.0294 -1.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8091 2.6846 -1.2204 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7540 4.1329 -0.8609 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9765 3.2421 0.4579 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9903 -1.9031 0.3505 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0930 -1.2014 1.9791 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5574 -1.7580 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3254 -0.2995 -1.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1042 -1.8147 -1.4469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6760 -3.5115 0.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6710 1.3015 -0.3285 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3086 -2.6965 0.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4882 -1.8208 0.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1492 4.2791 0.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7816 2.8845 1.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0118 3.1299 1.4721 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1428 -0.7052 1.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2837 -0.8468 -0.6445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1546 0.3985 0.2416 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 17 1 0 0 0 0 2 12 2 0 0 0 0 3 20 1 0 0 0 0 3 23 1 0 0 0 0 4 21 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 12 1 0 0 0 0 5 30 1 0 0 0 0 6 14 1 0 0 0 0 6 15 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 17 2 0 0 0 0 15 16 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 24 48 1 0 0 0 0 M END > 60412118 > 1 > 1 19 88 91 70 13 81 42 23 69 63 99 97 84 62 47 20 10 27 94 80 98 65 87 74 45 21 96 33 24 49 59 32 44 51 57 28 66 53 76 39 78 29 58 14 56 85 72 22 36 77 75 71 37 86 95 50 43 30 6 31 11 18 64 79 55 9 12 17 61 15 38 26 73 34 25 89 68 48 46 41 67 90 8 83 60 5 3 40 35 7 52 16 92 82 4 93 54 2 > 25 1 -0.08 12 0.57 13 0.24 14 0.05 15 0.33 16 0.05 17 -0.11 18 -0.15 19 -0.15 2 -0.57 20 0.08 21 0.08 22 -0.15 23 0.28 24 0.28 3 -0.36 30 0.37 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 5 -0.73 6 -0.57 7 0.3 > 9 > 9 1 10 hydrophobe 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 14 15 17 rings 6 16 18 19 20 21 22 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0399D0D600000001 > 62.3163 > 45.676 > 10 15 18186524331838260482 10411042 1 17690279314245892230 10835480 77 18263359201895858901 11089746 13 18341607140174938998 11578080 2 17058629980365788808 12107183 9 18263632997060003682 12596602 18 17748825194535608529 12769317 202 18270672082910731689 13167372 99 18411698742776458032 13785724 45 17689713061177692986 14251764 18 18186519912596636926 15238133 3 18408326610103634124 15419008 145 18188759549474637352 15475509 35 16153978029412474554 16760501 71 18338238279428703093 18335252 114 18341886351598383244 19611394 137 17970080022799197115 20281389 69 18411417310881282720 21033650 10 14117529705525768403 21315764 268 18408601461645259757 21756936 100 18341606032179488839 22224240 67 17967252005424964603 23559900 14 18343016731984881354 2838139 119 18343295985518813021 335352 9 18411419527743862262 350125 39 18408882911115800292 4073 2 18041002894630158370 4325135 7 18273213119529958031 465052 167 10881691186646401026 5104073 3 18116140259676685026 54446538 1 18411698785900236829 59124914 9 18409444774283817890 59755656 520 18334571373706637519 6328613 192 18261961855660897148 7970288 3 9223236242974745701 > 470.19 18.37 3.28 0.86 6.97 1.59 -0.06 8.65 -2.71 0.17 -0.27 0.53 0.01 1.04 > 960.004 > 275.7 > 2 5 10 $$$$