68561774 -OEChem-04182422003D 73 78 0 0 0 0 0 0 0999 V2000 6.0095 -5.0422 2.0353 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3937 -4.0380 1.0520 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2191 2.0124 -0.9350 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.2090 -0.2221 3.8181 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1879 1.7549 1.3767 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7045 0.0371 -1.5484 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8565 -2.8385 -0.1132 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7132 2.4033 0.6139 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 2.5666 0.2640 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.2529 -0.0881 0.7050 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4197 0.3935 -1.6510 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -2.1898 -0.7381 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9078 2.7606 1.4148 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8620 3.9381 1.2022 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7019 1.4917 1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9754 3.6056 0.2039 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8209 1.2409 0.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8050 2.1291 -0.3201 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8462 -0.7735 2.5387 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2676 1.4529 -1.5783 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8529 1.2579 0.3652 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5231 -0.2741 1.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5634 -0.1736 1.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7671 2.0790 0.3441 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9043 0.0071 -0.6166 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4630 0.0542 -0.9274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7635 0.1259 -1.5163 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3027 1.1279 -0.7065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0919 1.5268 -0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6791 1.0901 -0.4069 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2366 2.0048 -0.3613 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8977 -0.9320 -1.7334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5349 -0.9155 -2.0438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4868 -0.4082 -2.4159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3717 -1.3060 -1.5599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7751 -1.3511 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0283 -2.3304 -0.5734 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2893 -2.7938 -0.1196 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5321 -2.3518 -0.5165 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5842 -3.0438 0.1501 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1053 -3.9883 1.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2570 2.9868 2.2684 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3103 4.8196 0.8537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3168 4.2079 2.1645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1463 1.5898 2.7327 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0382 0.6190 1.7677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5446 3.5085 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6584 4.4638 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3652 0.3526 1.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 0.9921 -0.2273 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3033 3.0667 -0.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 2.7546 -0.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9120 -1.8692 2.5659 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0618 1.4441 -2.3361 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4252 1.9780 -2.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0019 0.4021 -1.4280 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7294 1.1458 -0.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1958 1.7159 1.2999 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4925 0.2496 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7304 -1.0244 1.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1404 0.6620 2.3613 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0247 0.8064 1.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2551 -0.8478 0.8130 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1188 1.8659 0.2143 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5735 -0.6064 4.4458 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 2.8915 0.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5143 -1.7354 -2.1308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1090 -1.6935 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 0.2858 -2.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0328 -1.0049 -3.1529 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4854 -0.7507 -2.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6977 -1.5758 -1.2523 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6375 -2.8533 -0.0137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 41 1 0 0 0 0 2 38 1 0 0 0 0 2 41 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 19 1 0 0 0 0 4 65 1 0 0 0 0 5 24 2 0 0 0 0 6 25 2 0 0 0 0 7 12 1 0 0 0 0 7 37 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 9 13 1 0 0 0 0 9 24 1 0 0 0 0 9 52 1 0 0 0 0 10 22 1 0 0 0 0 10 23 1 0 0 0 0 10 25 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 11 34 1 0 0 0 0 12 35 2 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 19 22 1 0 0 0 0 19 23 1 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 21 59 1 0 0 0 0 22 60 1 0 0 0 0 22 61 1 0 0 0 0 23 62 1 0 0 0 0 23 63 1 0 0 0 0 25 26 1 0 0 0 0 26 30 2 0 0 0 0 26 32 1 0 0 0 0 27 28 2 0 0 0 0 27 33 1 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 29 31 2 0 0 0 0 30 64 1 0 0 0 0 31 66 1 0 0 0 0 32 33 2 0 0 0 0 32 67 1 0 0 0 0 33 68 1 0 0 0 0 34 35 1 0 0 0 0 34 69 1 0 0 0 0 34 70 1 0 0 0 0 35 36 1 0 0 0 0 36 37 2 0 0 0 0 36 71 1 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 40 1 0 0 0 0 39 72 1 0 0 0 0 40 41 2 0 0 0 0 40 73 1 0 0 0 0 M END > 68561774 > 1.4 > 1 62 50 87 49 53 57 36 83 75 44 10 40 78 39 22 74 69 33 61 71 30 13 21 67 5 25 86 34 11 65 38 42 70 66 73 26 23 28 15 85 47 31 51 18 80 82 29 81 68 84 32 54 55 20 76 2 16 52 37 24 3 60 64 17 19 48 45 35 27 59 41 56 7 43 58 46 72 79 77 63 6 8 12 9 4 14 > 45 1 -0.12 10 -0.51 11 0.05 12 -0.41 13 0.3 16 0.27 17 0.27 18 0.27 19 0.26 2 -0.08 22 0.22 23 0.22 24 0.78 25 0.54 26 0.09 27 -0.15 29 -0.09 3 -0.21 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.44 35 0.11 36 -0.15 37 0.14 38 0.04 39 -0.15 4 -0.66 40 -0.15 41 0.16 5 -0.57 52 0.37 6 -0.57 64 0.15 65 0.4 66 0.15 67 0.15 68 0.15 7 -0.02 71 0.15 72 0.15 73 0.15 8 -0.81 9 -0.73 > 12 > 15 1 11 cation 1 12 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 cation 1 9 donor 3 18 20 21 hydrophobe 4 10 19 22 23 rings 5 11 27 28 29 31 rings 5 2 38 39 40 41 rings 5 7 12 35 36 37 rings 6 26 27 28 30 32 33 rings 6 8 13 14 15 16 17 rings > 41 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 04162B6E00000001 > 73.4563 > 76.216 > 10190108 129 18341622533106483088 10674148 151 16988565749459789536 10675989 125 18200021993365486064 12758862 65 18335430006578599755 13111901 25 17917435272136801385 13383668 40 18261966171870381963 13560911 43 18264761070552178378 13751561 76 18186242826849708794 13782708 43 17896315822778663739 14028597 1 17703799123383088337 14114211 68 18261685839755859900 14849402 71 18412816989584322894 15264996 151 18189607251917808088 15328684 2 17132120126559879403 15400415 2 17764007461409180368 15444296 7 12179841719031213048 15927050 60 18197765812036156926 16096371 109 18336540628985771245 16112460 7 18202005434773755691 19841028 212 18341036511670208895 21360443 120 18336256930217827388 21927370 108 18125439705401674362 22223350 30 18187654656184663995 3178227 256 18340488958493827384 3411729 13 18131349743488044789 392239 28 18200303334638846471 4093350 32 16917078762620925116 437795 51 18335424573248972182 44426699 153 18115313268030006482 44426699 60 17894642461498436390 5104073 3 18341902836374422641 5109719 28 18343303643467010086 5265222 85 18048874397516616844 58083652 198 18341605985361564013 > 795.23 23.38 5.31 2.4 33.55 3.49 1.07 2.22 12.36 -16.45 2.67 4.45 0.65 -0.27 > 1703.551 > 445.3 > 2 5 10 $$$$