69759588 -OEChem-05092413593D 61 62 0 1 0 0 0 0 0999 V2000 -7.2447 -3.3311 -0.3778 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.8488 1.3578 2.3774 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1298 -0.2604 -0.6247 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6683 -1.9865 -0.0076 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3981 0.8114 0.7364 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9709 1.8129 0.3868 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9900 0.7141 0.4246 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3215 0.0875 1.5812 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9454 -1.3933 1.6685 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7601 0.2355 1.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 -2.1457 0.3710 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0117 -0.5710 -0.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9631 -2.7523 -1.2185 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4197 2.0400 0.0904 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2288 1.3911 1.2089 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8584 -2.5531 -2.2523 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1199 -4.2268 -0.8612 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7557 3.5334 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0423 4.3050 -1.0808 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2289 3.7014 -2.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2950 5.7966 -1.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6597 0.6554 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0057 -0.2515 0.2328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2889 -0.0220 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7242 -1.4332 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2905 -0.9742 0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7257 -2.3854 -0.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0088 -2.1559 -0.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2547 0.5231 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8815 -1.5076 1.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5071 -1.8565 2.4904 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4484 -0.1130 1.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9950 1.2912 0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0084 -3.1982 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5622 -1.7561 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4596 -0.1159 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0782 -0.4808 -0.4396 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9202 -2.4247 -1.6448 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5963 0.8523 -0.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6562 1.5299 -0.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9316 -3.0858 -2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5030 -2.4561 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1943 -2.9753 -3.2084 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1873 -4.6895 -0.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8721 -4.3640 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4582 -4.7910 -1.7379 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8312 3.6486 -0.2005 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5737 4.0080 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1146 4.2138 -0.8686 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4540 2.4833 0.9772 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1753 2.6884 -2.5470 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2514 4.2989 -3.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3017 3.6655 -2.6792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0876 6.2484 -0.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3038 6.3260 -1.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3528 5.9613 -1.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 1.5494 0.9321 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5214 0.8947 1.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7570 -1.6825 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2858 -0.7820 0.9328 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4931 -3.3023 -1.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 2 0 0 0 0 3 22 2 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 39 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 7 57 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 9 11 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 38 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 40 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 44 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 19 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 19 49 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 20 53 1 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 58 1 0 0 0 0 25 27 2 0 0 0 0 25 59 1 0 0 0 0 26 28 2 0 0 0 0 26 60 1 0 0 0 0 27 28 1 0 0 0 0 27 61 1 0 0 0 0 M END > 69759588 > 1.2 > 1 22 9 78 24 46 7 71 72 83 43 70 57 85 82 86 29 84 79 31 76 47 63 23 60 65 68 69 74 80 59 30 61 12 41 64 51 33 66 54 48 38 25 45 52 4 81 18 37 17 5 58 16 19 11 14 27 2 44 62 34 13 67 50 40 42 36 3 8 15 53 56 21 39 55 35 75 28 49 32 77 20 26 73 10 6 > 27 1 -0.18 11 0.27 12 0.27 13 0.27 14 0.36 15 0.57 2 -0.57 22 0.69 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.57 39 0.37 4 -0.81 5 -0.73 50 0.37 57 0.37 58 0.15 59 0.15 6 -0.73 60 0.15 61 0.15 7 -0.55 8 0.3 > 11.2 > 10 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 1 6 donor 1 7 donor 3 13 16 17 hydrophobe 3 19 20 21 hydrophobe 6 23 24 25 26 27 28 rings 6 4 8 9 10 11 12 rings > 28 > 1 > 0 > 0 > 0 > 0 > 1 > 6 > 0428726400000001 > 53.9467 > 50.796 > 10258939 38 18263625339391479448 10554248 39 18194106638319684703 10764073 3 17486501395098525501 11315621 136 17972877248646451075 11331351 85 18340213999046022737 117089 54 18200603501013179198 11954058 11 18339643442498979863 11991303 11 17463972354817143917 12107183 9 18411706461787952393 12342043 65 17988078864736990450 12623949 98 18060424616409330174 13008946 62 16236203164281871269 13533116 47 18123464145468427755 13690498 29 18120664526544141582 13785724 45 18411142424658775709 14117953 113 18190451659838123573 14251740 57 18343865532368330130 14251764 30 18342177717721895466 15484559 13 17899417768967629996 15664445 248 18337400460496396124 1813 80 18334294275216633661 21033648 29 10159687032286754482 21315759 227 17770501929055030414 22849339 104 17762057640681981260 23559900 14 18339919411807736243 2838139 119 11169916095188694171 3057174 1 17249506422244053900 3388396 114 17679620846442011388 46194498 28 17823968138381136205 5372103 7 15792872198770293820 57634706 280 8574419920940465077 7399639 24 18270099285367824112 9831232 110 18336542841696009375 9849439 229 9727341450689699563 > 546.43 15.36 6.51 1.75 19.62 7.65 0.26 -23.86 0.66 -3.52 4.57 -2.02 0.52 1.12 > 1098.935 > 320.8 > 2 5 10 $$$$