92131860 -OEChem-10101916463D 95102 0 1 0 0 0 0 0999 V2000 1.1660 0.2018 -0.2826 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1546 2.7873 -0.7401 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1019 3.8513 -1.3637 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3646 -1.3099 -1.4332 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8234 0.3724 0.1166 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8422 -2.5230 -0.8222 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8189 -0.5778 0.1688 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6679 0.9832 2.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5848 2.6658 2.6634 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3005 2.7811 0.7839 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3851 -2.3233 0.7764 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.3066 -0.6418 -0.6785 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0382 -0.7368 0.2027 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9073 1.5832 -0.7240 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1838 0.5391 0.1719 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3222 1.8346 -0.1028 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.1724 0.5295 -0.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9557 -2.0675 -0.6183 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.9662 -0.2072 -2.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0728 1.0418 -2.1533 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3507 -1.1867 1.6459 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1217 -1.6839 -0.4667 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9802 -3.1859 -1.1800 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0830 2.9969 -0.7475 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2651 -2.4172 1.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5019 -2.8770 -1.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1213 -1.1220 -0.6429 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2892 -3.4615 0.9040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8990 3.8710 0.2869 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1941 -3.3071 2.0833 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9555 2.4396 -1.8883 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5024 -3.6229 -1.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1264 -1.8347 -1.2589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5555 -3.9455 2.0819 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4263 -2.4511 1.9847 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9210 2.7189 -1.6670 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8155 -3.1126 -1.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9896 4.5066 1.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 3.0232 1.0171 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6528 5.0154 -0.4319 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1027 -0.9737 -0.2591 C 0 0 2 0 0 0 0 0 0 0 0 0 5.5897 -1.1404 -0.5732 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4581 -0.6687 0.5934 C 0 0 2 0 0 0 0 0 0 0 0 0 4.5163 0.7606 1.2972 C 0 0 1 0 0 0 0 0 0 0 0 0 6.0247 0.7111 1.0891 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0531 2.1635 1.5224 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0474 0.9670 1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1354 2.0702 0.9488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4798 0.3235 0.8965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1213 0.5253 -0.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8530 -2.0502 -1.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8885 -0.0634 -2.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4507 -0.9953 -2.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1139 0.7249 -2.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4366 1.7920 -2.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 -0.3645 2.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4234 -1.4073 2.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -3.2879 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1879 -4.1635 -0.7320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6745 -3.3253 1.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6294 -2.4855 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9118 -3.5480 0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7424 -4.4093 0.9838 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6660 -3.3298 3.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2653 3.2907 -2.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4546 1.8215 -2.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8989 1.9816 -1.5860 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2711 -4.5714 -2.1510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4843 4.1616 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9194 -4.3596 3.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6617 -1.9862 1.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7001 -1.8627 2.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8782 -4.4815 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5621 3.5814 -1.4522 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5697 2.8747 -2.6923 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5692 1.8494 -1.6064 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5815 -3.6993 -2.2499 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5151 2.2452 1.6381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9676 5.6439 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5616 3.6516 1.6928 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1600 5.6669 0.2897 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4234 4.6359 -1.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4721 3.7718 1.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5833 5.1209 2.0476 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2409 5.1741 0.9209 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6738 2.5506 0.3292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8147 -1.6515 0.5582 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8516 -0.6002 -1.4906 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4428 -1.3997 1.4105 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 0.1495 2.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3484 1.4846 0.3818 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6088 -3.0215 -0.0205 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8628 0.0494 -0.5730 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3837 0.3088 2.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2935 3.5878 2.8285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 27 1 0 0 0 0 2 14 1 0 0 0 0 2 36 1 0 0 0 0 3 24 1 0 0 0 0 3 69 1 0 0 0 0 4 33 1 0 0 0 0 4 41 1 0 0 0 0 5 41 1 0 0 0 0 5 44 1 0 0 0 0 6 42 1 0 0 0 0 6 92 1 0 0 0 0 7 43 1 0 0 0 0 7 93 1 0 0 0 0 8 45 1 0 0 0 0 8 94 1 0 0 0 0 9 46 1 0 0 0 0 9 95 1 0 0 0 0 10 46 2 0 0 0 0 11 18 1 0 0 0 0 11 25 1 0 0 0 0 11 28 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 19 1 0 0 0 0 13 15 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 20 1 0 0 0 0 15 47 1 0 0 0 0 16 17 1 0 0 0 0 16 24 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 23 1 0 0 0 0 18 51 1 0 0 0 0 19 20 1 0 0 0 0 19 52 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 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 26 1 0 0 0 0 23 58 1 0 0 0 0 23 59 1 0 0 0 0 24 29 1 0 0 0 0 24 31 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 26 32 1 0 0 0 0 27 33 2 0 0 0 0 28 30 1 0 0 0 0 28 62 1 0 0 0 0 28 63 1 0 0 0 0 29 38 1 0 0 0 0 29 39 1 0 0 0 0 29 40 1 0 0 0 0 30 34 1 0 0 0 0 30 35 1 0 0 0 0 30 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 31 67 1 0 0 0 0 32 37 2 0 0 0 0 32 68 1 0 0 0 0 33 37 1 0 0 0 0 34 35 1 0 0 0 0 34 70 1 0 0 0 0 34 73 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 36 74 1 0 0 0 0 36 75 1 0 0 0 0 36 76 1 0 0 0 0 37 77 1 0 0 0 0 38 83 1 0 0 0 0 38 84 1 0 0 0 0 38 85 1 0 0 0 0 39 78 1 0 0 0 0 39 80 1 0 0 0 0 39 86 1 0 0 0 0 40 79 1 0 0 0 0 40 81 1 0 0 0 0 40 82 1 0 0 0 0 41 42 1 0 0 0 0 41 87 1 0 0 0 0 42 43 1 0 0 0 0 42 88 1 0 0 0 0 43 45 1 0 0 0 0 43 89 1 0 0 0 0 44 45 1 0 0 0 0 44 46 1 0 0 0 0 44 90 1 0 0 0 0 45 91 1 0 0 0 0 M END > 92131860 > 1.2 > 1 2 12 4 21 20 6 18 19 8 11 5 15 3 16 17 14 13 7 9 10 > 47 1 -0.36 10 -0.57 11 -0.81 13 0.14 14 0.28 15 0.28 18 0.27 2 -0.56 22 -0.14 23 0.14 24 0.28 25 0.27 26 -0.14 27 0.08 28 0.37 3 -0.68 30 -0.19 32 -0.15 33 0.08 34 -0.2 35 -0.2 36 0.28 37 -0.15 4 -0.36 41 0.56 42 0.28 43 0.28 44 0.34 45 0.28 46 0.66 5 -0.56 6 -0.68 64 0.1 68 0.15 69 0.4 7 -0.68 70 0.1 71 0.1 72 0.1 73 0.1 77 0.15 8 -0.68 9 -0.65 92 0.4 93 0.4 94 0.4 95 0.5 > 11.6 > 23 1 1 acceptor 1 10 acceptor 1 11 cation 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 3 9 10 46 anion 4 29 38 39 40 hydrophobe 5 1 13 15 22 27 rings 6 11 12 13 18 21 25 rings 6 12 13 18 22 23 26 rings 6 22 26 27 32 33 37 rings 6 5 41 42 43 44 45 rings 8 12 13 14 15 16 17 19 20 rings > 46 > 12 > 0 > 0 > 0 > 0 > 1 > 3 > 057DD21400000001 > 230.8531 > 118.792 > 10074138 170 18114465574238534083 10290309 65 18273217478779916958 10305334 12 17970321768574162922 10653451 467 18413111650258630905 11115154 58 17770745149095023197 11578080 2 18059297552365961579 12422481 6 18267591380368710835 12925494 130 18270675355833748576 13402501 40 18269829823287760292 13540713 4 18126863611335035294 13692114 37 18411416173195270261 13811026 1 18410012165866640175 14028597 1 17530966895472416459 14068700 675 17386850684835790195 14705955 166 18408042926633025418 14725015 67 18335708285877809867 15131766 46 16914249869590037576 15200665 1 18270676455245286161 15775530 1 18051157824968212567 15840311 113 17416430795167061587 15968369 153 18272094924588404453 16114785 44 18272646823628299031 19301679 30 18263369259849319339 21033648 29 18129924725485260440 22223350 30 18263370178851013898 23845131 108 18047473319006918821 244849 19 17772772497094668606 3380486 145 18125995212434825415 3418910 222 17969793054380570804 376196 1 17908977712947907823 469060 322 17167580466838973309 508706 21 18339066121864788316 513202 73 18337105769256176962 6004065 56 17979352290240487111 6695519 79 17686637744856684977 9896288 288 18334577914925875491 > 882.98 14.54 6.45 2.22 18.69 3.49 0.43 -2.62 9.7 -11.3 0.57 -0.35 -0.36 5.41 > 1952.845 > 467.7 > 2 5 10 $$$$