67626631 -OEChem-04262401393D 80 84 0 1 0 0 0 0 0999 V2000 -4.2122 -2.0034 2.3868 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1665 -4.2697 3.4612 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.3411 0.3071 -1.2718 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2573 2.3970 -0.6608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8395 -2.5097 -1.4180 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8221 3.9692 0.9306 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2203 -0.3920 -0.6302 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0881 -1.2580 -1.7447 N 0 0 1 0 0 0 0 0 0 0 0 0 -0.2680 0.0451 -0.3401 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1009 1.3995 0.3751 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8952 -0.4411 -1.2489 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 1.2932 1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5733 0.8681 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 -0.8712 -2.0082 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7665 -1.0434 0.6254 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 1.8981 1.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3963 -0.6279 -3.4965 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3777 0.3688 -4.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0419 -0.3126 -2.3413 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8166 -0.0513 -3.8322 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1133 -1.4447 -0.8664 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0991 -1.0549 1.0372 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1152 -2.0198 1.0892 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -2.6384 -2.1383 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0742 2.6238 0.8336 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 1.6255 2.6956 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6227 3.6427 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5501 -2.0427 1.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3357 -3.0077 1.9645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5005 -1.2893 -0.4150 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0676 3.0770 1.7015 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8959 2.0786 3.5637 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7546 -3.0664 -1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6685 -3.0191 2.3763 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7425 4.5593 -1.4263 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9784 2.8044 3.0667 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8682 -1.7022 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4521 -0.7297 -1.2674 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 5.9727 -1.0261 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1876 -1.5556 1.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7716 -0.5831 -0.8393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1393 -0.9960 0.4413 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 -1.4437 -1.6599 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9850 0.2279 -2.1142 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8494 2.1827 1.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4782 0.5134 1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7146 1.6204 -0.7537 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5254 0.7834 0.5589 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1033 -1.7424 -1.7166 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4591 -1.5735 -4.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3860 -0.2421 -3.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2115 0.4420 -5.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1995 1.3667 -3.6901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9333 0.6435 -1.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0844 -0.5907 -2.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4976 0.7373 -4.1727 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0588 -0.9488 -4.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7937 -0.2852 0.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1609 -2.0515 0.8255 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 -2.8058 -3.2150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6516 -3.3052 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1807 2.8345 -0.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0867 1.0530 3.1228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3658 -3.7584 2.3200 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9132 3.6376 1.3140 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8291 1.8628 4.6260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9588 -2.7913 -0.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5395 -2.6499 -2.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -4.1566 -1.7724 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5036 4.1513 -2.0998 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2220 4.5800 -1.9445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7531 3.1551 3.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1340 -2.1388 1.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1762 -0.4043 -2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2058 6.6119 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0937 5.9849 -0.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3825 6.4078 -0.3528 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4738 -1.8768 2.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5126 -0.1472 -1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1666 -0.8816 0.7747 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 34 1 0 0 0 0 3 9 1 0 0 0 0 3 14 1 0 0 0 0 4 10 1 0 0 0 0 4 27 1 0 0 0 0 5 21 2 0 0 0 0 6 27 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 24 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 13 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 47 1 0 0 0 0 13 48 1 0 0 0 0 14 17 1 0 0 0 0 14 49 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 25 2 0 0 0 0 16 26 1 0 0 0 0 17 18 1 0 0 0 0 17 50 1 0 0 0 0 17 51 1 0 0 0 0 18 20 1 0 0 0 0 18 52 1 0 0 0 0 18 53 1 0 0 0 0 19 20 1 0 0 0 0 19 54 1 0 0 0 0 19 55 1 0 0 0 0 20 56 1 0 0 0 0 20 57 1 0 0 0 0 21 30 1 0 0 0 0 22 28 1 0 0 0 0 22 58 1 0 0 0 0 23 29 2 0 0 0 0 23 59 1 0 0 0 0 24 33 1 0 0 0 0 24 60 1 0 0 0 0 24 61 1 0 0 0 0 25 31 1 0 0 0 0 25 62 1 0 0 0 0 26 32 2 0 0 0 0 26 63 1 0 0 0 0 27 35 1 0 0 0 0 28 34 2 0 0 0 0 29 34 1 0 0 0 0 29 64 1 0 0 0 0 30 37 2 0 0 0 0 30 38 1 0 0 0 0 31 36 2 0 0 0 0 31 65 1 0 0 0 0 32 36 1 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 33 68 1 0 0 0 0 33 69 1 0 0 0 0 35 39 1 0 0 0 0 35 70 1 0 0 0 0 35 71 1 0 0 0 0 36 72 1 0 0 0 0 37 40 1 0 0 0 0 37 73 1 0 0 0 0 38 41 2 0 0 0 0 38 74 1 0 0 0 0 39 75 1 0 0 0 0 39 76 1 0 0 0 0 39 77 1 0 0 0 0 40 42 2 0 0 0 0 40 78 1 0 0 0 0 41 42 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 M END > 67626631 > 1.2 > 1 57 46 21 50 54 13 42 27 58 10 32 60 38 19 17 52 24 16 55 43 5 59 35 41 34 48 18 37 23 39 36 53 56 30 2 40 44 49 3 31 28 29 22 20 11 7 51 9 45 4 47 26 25 8 33 6 14 12 15 > 49 1 -0.18 10 0.42 11 0.3 13 0.3 14 0.55 15 -0.14 16 -0.14 19 0.27 2 -0.18 21 0.54 22 -0.15 23 -0.15 24 0.27 25 -0.15 26 -0.15 27 0.66 28 0.18 29 -0.15 3 -0.56 30 0.09 31 -0.15 32 -0.15 34 0.18 35 0.06 36 -0.15 37 -0.15 38 -0.15 4 -0.43 40 -0.15 41 -0.15 42 -0.15 5 -0.57 58 0.15 59 0.15 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.66 72 0.15 73 0.15 74 0.15 78 0.15 79 0.15 8 -0.81 80 0.15 9 0.42 > 12.4 > 10 1 3 acceptor 1 39 hydrophobe 1 5 acceptor 1 6 acceptor 1 8 cation 6 15 22 23 28 29 34 rings 6 16 25 26 31 32 36 rings 6 30 37 38 40 41 42 rings 6 7 9 10 11 12 13 rings 6 8 14 17 18 19 20 rings > 42 > 0 > 3 > 0 > 0 > 0 > 1 > 1 > 0407E68700000001 > 137.2205 > 50.748 > 10165383 225 17603861149360689687 11115154 58 17130112439813135189 11297750 10 17679023948207341886 11445158 3 17532967993301524156 11578080 2 17532945006573317493 11763715 3 17488470852483858416 12058002 1 18194941144867914633 12156800 1 16983737617613042931 12160290 23 17982469109130461900 12633046 712 18115321101542977556 12788726 201 18046042905649602116 131258 38 17103742928872990434 133893 2 17912927476531818516 13636023 51 17756154744952046971 14068700 675 18272645791981345510 14856354 85 18191897590157003382 15274700 242 18267013951927898242 15297060 5 17168129127985373047 15324884 4 17098612681217701951 15361156 5 18128550288853424372 15513586 35 18341617066546668840 15775530 1 17753887534547439438 16114785 44 17988650635994296299 17686467 74 18129360719265056002 18365409 1 17273973546209055301 19319366 153 17610608718612342469 21304303 282 17755844343591832108 21716022 299 16625710543307649013 21927370 108 18409737261620212762 23419403 2 18116437144320748703 376196 1 17050229375826208008 469060 322 18131633391845073902 484985 159 18041287599137315866 5080951 261 17485054455534722502 57527306 92 18200871765376446353 57527452 28 15102617060795305069 57527585 103 18261693509549903274 > 834.64 10.25 5.83 4.26 21.48 6.54 -1.38 -8.72 -2.31 -1.99 2.92 -7.08 -0.7 -0.87 > 1780.927 > 461.1 > 2 5 10 $$$$