60183875 -OEChem-05082410113D 83 87 0 1 0 0 0 0 0999 V2000 -0.1906 0.3693 0.8178 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6387 -0.1880 -1.3310 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2568 3.9897 -0.7539 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5584 -0.2683 -0.6852 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8798 1.3154 -1.4767 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.7326 0.4790 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9408 -1.8342 -1.8939 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1857 2.2671 0.1233 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1667 1.8001 0.7206 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4601 1.6633 -1.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3789 2.1952 -0.1227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7841 2.4078 -1.8158 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2673 3.7984 0.0973 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5133 -1.0383 -0.9291 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4302 0.0374 -1.2505 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0925 -1.5250 0.3021 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0915 -0.1514 2.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2698 -2.6712 0.0590 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4894 -0.9386 1.5746 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1849 -2.8298 -1.3240 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -0.2827 2.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7778 2.6516 -0.6820 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5057 2.0992 -3.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1032 0.4552 0.1562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1997 2.6340 1.4720 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3567 -0.0442 0.8904 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1496 -1.6842 -3.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -3.5981 0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8381 -1.0370 1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4481 -3.8557 -1.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0342 0.2581 3.6321 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -4.6297 0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2782 -0.4876 3.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2189 -4.7533 -1.0893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3770 0.1607 3.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6362 0.2866 0.1412 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2806 -1.5587 1.1265 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8209 0.5027 0.8450 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6261 0.3740 -1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9957 0.8062 0.1568 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8007 0.6777 -1.9391 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9856 0.8936 -1.2353 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9704 1.9193 0.8041 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2810 2.2438 1.7187 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8640 0.7604 -1.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1591 2.3491 -2.0762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3001 1.7476 -1.1200 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4380 3.2783 -0.2692 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1930 3.3138 -1.9921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9618 4.2196 1.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2888 4.1394 -0.0874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6273 4.2288 -0.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3554 -1.1497 2.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4337 0.4396 2.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3017 2.5310 0.2968 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6426 1.9825 -0.7244 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2425 1.2955 -3.0452 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0467 2.9869 -3.4690 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7918 1.8225 -3.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 3.6764 1.2094 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2819 2.5023 1.5136 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7656 2.4085 2.4499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3851 0.4166 1.8836 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1756 -1.7055 -3.8181 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6379 -0.7349 -3.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7740 -2.5144 -3.6617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6437 -3.5189 1.9652 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5609 -1.5462 1.3243 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3935 -3.9641 -3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3477 0.7649 4.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6686 -5.3414 0.9288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3232 -0.5686 3.4453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7990 -5.5619 -1.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7162 0.5878 4.9364 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8747 4.1120 -0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2982 -2.1184 0.1841 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3534 -1.8207 1.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1219 -1.9077 1.7356 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8415 0.4366 1.9295 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7311 0.1978 -1.8378 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9183 0.9741 0.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7943 0.7423 -3.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9004 1.1290 -1.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 15 2 0 0 0 0 3 22 1 0 0 0 0 3 75 1 0 0 0 0 4 24 2 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 11 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 7 14 1 0 0 0 0 7 20 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 43 1 0 0 0 0 9 11 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 10 46 1 0 0 0 0 11 47 1 0 0 0 0 11 48 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 49 1 0 0 0 0 13 50 1 0 0 0 0 13 51 1 0 0 0 0 13 52 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 21 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 18 20 1 0 0 0 0 18 28 2 0 0 0 0 19 21 1 0 0 0 0 19 29 2 0 0 0 0 20 30 2 0 0 0 0 21 31 2 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 57 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 26 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 36 1 0 0 0 0 26 37 1 0 0 0 0 26 63 1 0 0 0 0 27 64 1 0 0 0 0 27 65 1 0 0 0 0 27 66 1 0 0 0 0 28 32 1 0 0 0 0 28 67 1 0 0 0 0 29 33 1 0 0 0 0 29 68 1 0 0 0 0 30 34 1 0 0 0 0 30 69 1 0 0 0 0 31 35 1 0 0 0 0 31 70 1 0 0 0 0 32 34 2 0 0 0 0 32 71 1 0 0 0 0 33 35 2 0 0 0 0 33 72 1 0 0 0 0 34 73 1 0 0 0 0 35 74 1 0 0 0 0 36 38 2 0 0 0 0 36 39 1 0 0 0 0 37 76 1 0 0 0 0 37 77 1 0 0 0 0 37 78 1 0 0 0 0 38 40 1 0 0 0 0 38 79 1 0 0 0 0 39 41 2 0 0 0 0 39 80 1 0 0 0 0 40 42 2 0 0 0 0 40 81 1 0 0 0 0 41 42 1 0 0 0 0 41 82 1 0 0 0 0 42 83 1 0 0 0 0 M END > 60183875 > 1 > 1 24 31 47 22 57 17 43 36 51 41 50 34 26 4 23 14 45 54 32 25 3 30 19 56 2 8 18 38 33 10 37 7 55 46 13 48 53 21 39 42 35 44 27 5 49 12 40 16 9 29 28 11 6 15 52 20 > 51 1 -0.56 10 0.3 11 0.3 12 0.3 14 -0.24 15 0.71 16 -0.05 17 0.42 19 0.05 2 -0.57 20 -0.15 21 -0.14 22 0.28 24 0.57 25 0.3 26 0.2 27 0.26 28 -0.15 29 -0.15 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 -0.14 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 -0.15 5 -0.66 6 -0.66 67 0.15 68 0.15 69 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.4 79 0.15 80 0.15 81 0.15 82 0.15 83 0.15 9 0.28 > 8.2 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 37 hydrophobe 1 4 acceptor 1 7 cation 5 7 14 16 18 20 rings 6 18 20 28 30 32 34 rings 6 19 21 29 31 33 35 rings 6 36 38 39 40 41 42 rings > 42 > 4 > 0 > 0 > 0 > 0 > 1 > 1 > 0396554300000001 > 132.762 > 55.913 > 10675989 125 18189340078707718549 11093857 51 18341618087699170823 11421498 54 17488198005985376784 11443803 9 18335708295169299324 11578080 2 16842207682169148106 12156800 1 17840855597849408456 12539747 72 17975407233354982480 13150687 139 18338813290156779004 13617811 41 18343860009831840785 13636023 20 18057902246219411748 13636023 51 17312821593624304341 13726171 33 18117014349718960009 14068700 675 17628087689593558302 14863182 85 18342447106602216899 15082195 135 18267303136892774237 15183329 4 18114182996130968021 15324884 4 17616210778075001592 15484559 13 18411990160423196062 15664445 248 18267030465939390449 15968369 26 18187640259791846171 161222 10 17701511091515295031 17809404 112 17831558904539786989 19315092 285 17415820424368663251 19319366 153 18341892970301924335 20764821 26 18339074990940898231 20775438 99 18059586814392642006 21033648 29 14923954474044736920 23419403 2 15142332825508331704 27425 322 17025167472934107764 4112364 45 17749381590010168067 57359948 33 18194950865259691205 57527306 92 18040711447181757210 86090 222 17988916773943291579 > 825.92 14.25 4.91 3.38 35.8 3.71 1.5 -9 -3.18 -4.36 -2.25 -5.22 0.15 -1.46 > 1780.417 > 454 > 2 5 10 $$$$