12308959 -OEChem-04252421153D 81 88 0 1 0 0 0 0 0999 V2000 -1.3446 1.6342 -1.1259 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8849 1.1902 1.1190 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2705 0.9572 1.1347 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7333 -1.4381 -2.1318 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6589 1.1094 -1.7280 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1342 0.3167 -0.6293 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5687 2.3747 0.5156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0800 -0.3470 -1.1997 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8843 -2.6162 -0.9233 N 0 0 2 0 0 0 0 0 0 0 0 0 9.0088 -0.2192 1.1322 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3474 2.6542 -0.2255 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.4019 1.4676 -0.1752 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8694 3.9880 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4449 -0.0311 -0.0893 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1514 0.3893 -1.8113 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0763 3.5713 1.1690 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1905 4.6965 0.6471 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1851 1.1410 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4330 -0.3835 -1.5943 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3256 -1.1902 0.8999 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 0.6570 -3.2804 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1514 -0.8642 -0.4792 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2420 0.0770 -1.2095 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9822 -1.6596 -0.6169 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6261 -1.9334 1.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9824 1.4957 -3.9097 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7214 -1.8955 -1.4622 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5242 -0.3471 0.0854 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2192 -0.0265 0.1635 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2149 -2.3733 0.0471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5777 0.5512 0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2335 -1.3749 0.4640 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8421 -0.0445 0.7281 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5437 -1.5365 2.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8928 -3.0074 0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4993 -3.4853 0.1891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9520 0.6651 1.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5821 -1.4613 0.7160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4789 1.9032 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7496 -2.2261 2.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0987 -3.6968 0.3249 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8673 2.0112 1.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6042 2.6130 1.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0271 -3.3062 1.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6594 2.8245 -1.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3125 3.8676 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2437 4.5450 -0.3561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0477 -0.3373 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 3.4348 2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1362 3.7159 0.9403 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0839 5.5152 1.3638 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6099 5.1049 -0.2803 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9950 -0.8311 1.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5511 -1.9007 0.5816 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 1.2107 -3.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7848 -0.2858 -3.8329 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5828 2.0200 1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3050 -1.2227 -0.7355 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5951 -1.3659 0.3226 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3506 -1.3212 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9370 -2.6065 -1.7539 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0151 -1.4088 -2.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9571 1.0018 -3.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0645 2.4795 -3.4370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7610 1.6610 -4.9696 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8937 0.8647 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6482 -3.0974 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 -2.9152 0.9522 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3203 -0.7490 2.7139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1775 -3.3184 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2969 -2.9345 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2783 -4.2280 0.3889 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6045 -4.0667 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2775 -2.2865 0.6537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5332 2.4334 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9586 0.0064 1.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4651 -1.9331 2.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3146 -4.5381 -0.3271 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7327 2.5696 1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4971 3.6622 1.6821 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9642 -3.8456 1.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 15 1 0 0 0 0 2 12 1 0 0 0 0 2 57 1 0 0 0 0 3 18 2 0 0 0 0 4 19 2 0 0 0 0 5 23 2 0 0 0 0 6 12 1 0 0 0 0 6 14 1 0 0 0 0 6 19 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 7 18 1 0 0 0 0 8 15 1 0 0 0 0 8 23 1 0 0 0 0 8 58 1 0 0 0 0 9 24 1 0 0 0 0 9 27 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 76 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 45 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 48 1 0 0 0 0 15 19 1 0 0 0 0 15 21 1 0 0 0 0 16 17 1 0 0 0 0 16 49 1 0 0 0 0 16 50 1 0 0 0 0 17 51 1 0 0 0 0 17 52 1 0 0 0 0 20 25 1 0 0 0 0 20 53 1 0 0 0 0 20 54 1 0 0 0 0 21 26 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 23 1 0 0 0 0 22 27 1 0 0 0 0 22 29 1 0 0 0 0 22 59 1 0 0 0 0 24 28 1 0 0 0 0 24 30 1 0 0 0 0 24 60 1 0 0 0 0 25 34 2 0 0 0 0 25 35 1 0 0 0 0 26 63 1 0 0 0 0 26 64 1 0 0 0 0 26 65 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 29 2 0 0 0 0 28 31 1 0 0 0 0 29 66 1 0 0 0 0 30 32 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 31 33 2 0 0 0 0 31 39 1 0 0 0 0 32 33 1 0 0 0 0 32 38 2 0 0 0 0 33 37 1 0 0 0 0 34 40 1 0 0 0 0 34 69 1 0 0 0 0 35 41 2 0 0 0 0 35 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 36 73 1 0 0 0 0 37 42 2 0 0 0 0 38 74 1 0 0 0 0 39 43 2 0 0 0 0 39 75 1 0 0 0 0 40 44 2 0 0 0 0 40 77 1 0 0 0 0 41 44 1 0 0 0 0 41 78 1 0 0 0 0 42 43 1 0 0 0 0 42 79 1 0 0 0 0 43 80 1 0 0 0 0 44 81 1 0 0 0 0 M END > 12308959 > 1 > 1 19 14 45 44 4 36 23 25 20 30 42 32 31 41 3 12 35 24 46 28 8 43 15 17 39 37 34 27 29 21 7 16 22 26 2 9 33 18 13 11 40 6 10 5 38 > 52 1 -0.56 10 0.03 11 0.3 12 0.86 14 0.36 15 0.64 16 0.3 18 0.57 19 0.57 2 -0.68 20 0.14 22 0.2 23 0.57 24 0.41 25 -0.14 27 0.27 28 -0.17 29 -0.29 3 -0.57 30 0.18 31 0.03 32 -0.18 34 -0.15 35 -0.15 36 0.27 37 -0.15 38 -0.3 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 43 -0.15 44 -0.15 5 -0.57 57 0.4 58 0.37 6 -0.66 66 0.15 69 0.15 7 -0.66 70 0.15 74 0.15 75 0.15 76 0.27 77 0.15 78 0.15 79 0.15 8 -0.73 80 0.15 81 0.15 9 -0.81 > 8 > 19 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 2 donor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 1 9 cation 5 1 6 12 15 19 rings 5 10 32 33 37 38 rings 5 7 11 13 16 17 rings 6 24 28 30 31 32 33 rings 6 25 34 35 40 41 44 rings 6 31 33 37 39 42 43 rings 6 6 7 11 12 14 18 rings 6 9 22 24 27 28 29 rings > 44 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 00BBD1DF00000001 > 128.3891 > 96.892 > 10 15 18201999915460770340 10100884 174 18187929550891805923 11399510 152 18342735191628646098 11411753 29 17631192813266259846 11411753 3 17986407597760264877 11456790 92 18270105839877860122 11621639 179 11527129779702517875 12144600 37 18341334392894241666 12758862 11 18041261215944364661 13782708 43 17023177194353912204 13811026 1 18410009944397851027 14068700 675 18114188579371616071 15320295 40 17894909698374373355 15328684 2 18187664495516662020 15347590 135 18412265072753389842 15510800 12 17458915941327392339 15513586 35 16699183170272226824 15664458 50 18129111022530881985 18603816 31 15140972759742714001 18608769 82 18341612637506595075 19611394 137 18339644541699501537 21130935 74 18263925454373714994 21136928 126 16608859583285315747 2747138 104 18410299137372919558 3383291 50 17822296837720977387 3418910 222 18409740577356921780 397830 11 18272094876642390614 3986486 107 11240003369623526930 4073 2 18339081480298294242 4144715 1 18054519014754969132 42767 23 13912321326019642394 4403749 210 18342734075200782479 4408954 87 18337955705099939138 50009960 94 18050292767822610491 5104073 3 18338234843507665898 6126387 218 18411418441428762139 9555976 147 18269287789345425281 > 851.25 26.9 4.71 2.29 25.48 1.87 -2.19 -12.42 19.57 -8.17 1.64 -1.93 0.58 3.27 > 1902.793 > 446.7 > 2 5 10 $$$$