71305076 -OEChem-03282422053D 102105 0 1 0 0 0 0 0999 V2000 -0.6645 -4.4524 -0.6341 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2118 3.4798 0.1191 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3381 -0.4945 2.4684 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8789 0.9110 1.0734 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4757 4.0926 -1.6607 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1397 -1.8884 -0.1407 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1110 -5.8578 -0.0193 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3549 -3.4343 -0.4667 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2748 -4.7146 -1.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8759 2.2834 -0.2584 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1537 -2.0011 0.4555 N 0 3 0 0 0 0 0 0 0 0 0 0 0.5434 1.6760 -0.0641 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2361 0.7481 0.9613 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2315 -0.2285 0.3151 C 0 0 1 0 0 0 0 0 0 0 0 0 3.3338 0.5928 -0.4351 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3933 -0.3500 -1.1270 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4084 2.4310 0.9007 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6158 2.5329 -0.7669 C 0 0 2 0 0 0 0 0 0 0 0 0 2.7207 1.6563 -1.3943 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0154 -1.3041 -0.0534 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0747 0.1737 1.7711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8383 -1.2063 1.3402 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9520 1.3190 1.8271 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9411 -2.0796 0.7357 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5436 0.4437 -1.8146 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 0.9074 -1.1454 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5121 3.2564 0.2549 C 0 0 1 0 0 0 0 0 0 0 0 0 5.9930 -0.5821 0.8981 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7400 -1.2016 -2.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4693 1.1638 -0.8437 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0790 0.1826 0.1478 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6601 3.4859 1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9390 4.5745 -0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8489 4.2480 0.6726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4277 3.5628 -0.5540 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4651 1.4059 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8721 0.0579 -0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6903 -0.6852 -0.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0001 -2.7706 1.1143 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2660 -1.8253 1.4988 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7066 -2.8603 -0.6903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8977 -3.0733 0.1013 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9463 -4.1757 0.5526 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8121 1.3786 1.6578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6921 -0.8429 -0.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8617 1.1737 0.3333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1847 3.0951 1.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1728 3.1056 -1.5858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5176 2.3201 -1.7471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3065 1.1594 -2.2771 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6166 -2.0584 -0.5828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3891 -0.1224 2.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3512 -0.7103 1.2883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0462 -1.8643 1.7170 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9056 0.9029 1.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0800 1.6807 2.8531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4293 -2.6598 1.5289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4744 -2.8122 0.0659 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1499 1.1595 -2.5440 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1577 -0.2549 -2.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6275 1.5918 -1.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1399 0.4005 -0.7330 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3294 0.1522 -1.6654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9394 2.7157 -0.5936 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4743 0.1188 1.5593 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4661 -1.3116 1.5682 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3942 -0.5775 -3.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 -1.9115 -2.6679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8878 -1.7901 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2710 1.6667 -1.3985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9367 1.9632 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7356 -0.5186 -0.3809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8486 4.0050 -0.3946 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 4.0553 2.1179 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0522 2.5523 1.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6772 -1.1485 3.1029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4277 5.1361 0.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7233 5.2193 -0.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2448 4.4250 -1.1004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5812 5.2764 0.4115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6431 4.3205 1.4261 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2605 0.2708 1.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8772 1.9780 0.7097 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7396 1.2759 -2.0548 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3387 1.9159 -1.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3437 -0.5088 -1.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6409 0.2674 0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9599 -0.8308 -0.8465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2323 -0.1387 0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6320 -2.1488 1.9392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4219 -3.6973 1.5207 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4468 -2.7970 1.9698 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1899 -1.4970 1.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9261 -1.1028 2.2465 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7390 -2.5616 -0.8967 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7069 -3.9089 -0.3764 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1041 -2.7152 -1.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3071 -3.3867 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4939 -5.1146 0.6811 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 -3.9120 1.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6271 -2.0178 -0.9562 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 -6.6392 -0.1509 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 2 0 0 0 0 1 9 2 0 0 0 0 1 43 1 0 0 0 0 2 18 1 0 0 0 0 2 73 1 0 0 0 0 3 22 1 0 0 0 0 3 76 1 0 0 0 0 4 31 1 0 0 0 0 4 82 1 0 0 0 0 5 35 2 0 0 0 0 6 42 1 0 0 0 0 6101 1 0 0 0 0 7102 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 10 83 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 18 1 0 0 0 0 12 26 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 44 1 0 0 0 0 14 15 1 0 0 0 0 14 22 1 0 0 0 0 14 45 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 29 1 0 0 0 0 17 23 1 0 0 0 0 17 27 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 18 48 1 0 0 0 0 19 49 1 0 0 0 0 19 50 1 0 0 0 0 20 24 1 0 0 0 0 20 28 1 0 0 0 0 20 51 1 0 0 0 0 21 23 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 25 30 1 0 0 0 0 25 59 1 0 0 0 0 25 60 1 0 0 0 0 26 61 1 0 0 0 0 26 62 1 0 0 0 0 26 63 1 0 0 0 0 27 32 1 0 0 0 0 27 33 1 0 0 0 0 27 64 1 0 0 0 0 28 31 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 29 67 1 0 0 0 0 29 68 1 0 0 0 0 29 69 1 0 0 0 0 30 31 1 0 0 0 0 30 70 1 0 0 0 0 30 71 1 0 0 0 0 31 72 1 0 0 0 0 32 34 1 0 0 0 0 32 74 1 0 0 0 0 32 75 1 0 0 0 0 33 77 1 0 0 0 0 33 78 1 0 0 0 0 33 79 1 0 0 0 0 34 35 1 0 0 0 0 34 80 1 0 0 0 0 34 81 1 0 0 0 0 36 37 1 0 0 0 0 36 84 1 0 0 0 0 36 85 1 0 0 0 0 37 38 1 0 0 0 0 37 86 1 0 0 0 0 37 87 1 0 0 0 0 38 88 1 0 0 0 0 38 89 1 0 0 0 0 39 42 1 0 0 0 0 39 90 1 0 0 0 0 39 91 1 0 0 0 0 40 92 1 0 0 0 0 40 93 1 0 0 0 0 40 94 1 0 0 0 0 41 95 1 0 0 0 0 41 96 1 0 0 0 0 41 97 1 0 0 0 0 42 43 1 0 0 0 0 42 98 1 0 0 0 0 43 99 1 0 0 0 0 43100 1 0 0 0 0 M CHG 1 11 1 M END > 71305076 > 1.4 > 102 71 78 44 72 9 64 73 7 80 15 14 26 62 4 90 38 37 56 65 18 96 87 19 12 24 34 91 79 42 76 75 52 54 22 39 17 57 50 74 33 41 92 63 77 61 6 2 70 60 95 46 31 16 101 83 23 93 40 89 69 98 32 68 55 5 94 47 53 3 100 49 67 10 48 1 99 8 25 86 28 51 35 82 84 81 88 11 43 45 66 21 97 58 85 29 13 30 20 36 59 27 > 29 1 1.38 10 -0.73 101 0.4 102 0.5 11 -1.01 18 0.28 2 -0.68 22 0.28 3 -0.68 31 0.28 34 0.06 35 0.57 36 0.3 38 0.5 39 0.5 4 -0.68 40 0.5 41 0.5 42 0.28 43 0.11 5 -0.57 6 -0.68 7 -0.68 73 0.4 76 0.4 8 -0.65 82 0.4 83 0.37 9 -0.65 > 15.2 > 20 1 10 donor 1 11 cation 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 33 hydrophobe 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion 5 12 13 17 21 23 rings 6 12 13 14 15 18 19 rings 6 14 15 16 20 22 24 rings 6 16 20 25 28 30 31 rings > 43 > 12 > 0 > 0 > 0 > 0 > 1 > 2 > 0440077400000066 > 143.8674 > 101.679 > 10462674 296 17623284292052636318 10974685 15 18123486985166005293 11285246 1 17985238989548392183 11399939 17 17978502041002035610 11513181 2 17471295054612337300 12788726 201 18411423920609195578 13111901 51 18267873782984244681 13560911 43 18262522606295338987 13782708 43 17131282234026935492 14251757 5 18336551611601716603 14279260 333 17967809457730434026 15001296 14 18193283111397557242 15150948 74 18411143503043856673 15274700 256 18338796823732200560 15297060 5 18271243820831581833 15320467 1 18410576218946460431 15328829 1 17821998823156674346 15448158 6 17906172112031041831 17627616 140 18048882888587008015 19319366 153 17531805745228627186 20511986 3 17822287921431822840 20764821 26 17977952276624462771 21792964 463 17461456994651669412 22019808 20 18341903995503363846 25223398 141 18409728456525877408 463206 1 18048322437956822106 49967989 163 18336845151041523942 5080951 261 18115285844520766156 5085150 59 18339918225547618347 5265222 85 18410011027183608453 70634741 139 18411135840005016913 9961470 85 18050847715238589870 > 831.85 15.79 7 1.71 8.92 3.13 -0.03 -0.05 1.04 -10.14 0.99 0.72 0.07 0.35 > 1693.67 > 488.4 > 2 5 10 $$$$