44486064 -OEChem-04242412483D 73 75 0 1 0 0 0 0 0999 V2000 -0.6148 1.6303 -9.4480 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7203 1.8216 -3.3128 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8451 -0.0125 -0.3981 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8790 -2.4381 1.5168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1715 -5.3857 2.5289 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0474 2.3934 -3.1782 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4018 2.4581 -2.6479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7815 2.9178 5.3479 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1819 -3.1821 0.7287 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.1448 -2.8899 N 0 0 1 0 0 0 0 0 0 0 0 0 0.1675 0.7923 5.0119 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2104 1.7834 7.1010 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5676 -2.2563 -1.0962 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5289 -1.1135 -1.2426 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5493 -2.8734 0.3142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4959 -0.5612 -2.6709 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3321 -4.4927 0.3499 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0012 -1.8200 -1.4199 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6828 -2.2412 1.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5135 0.0198 0.9243 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1423 -0.9284 1.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8705 -5.2345 1.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -4.3386 -0.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7823 -0.7010 -3.5933 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3702 -0.6490 3.0858 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9333 1.2222 1.5251 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.7676 -5.0425 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 0.5482 3.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7081 1.4870 2.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9847 1.7702 -5.4677 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 1.7227 -5.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2812 1.7279 -6.8299 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0795 1.6803 -7.3421 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1929 1.9250 5.7694 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2490 1.6828 -7.7672 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0268 2.7917 8.1082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2267 2.1467 9.4740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1195 3.7944 8.1338 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2936 -3.0454 -1.8093 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4819 -1.4732 -1.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0062 -2.1960 1.0430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1527 -3.7886 0.3466 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5949 -1.3712 -3.4035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3424 0.1137 -2.8342 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4946 -5.0803 -0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3319 -1.0072 -0.7649 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6970 -2.6568 -1.2937 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0893 -1.4796 -2.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7139 -4.7368 2.0559 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2033 -6.2369 1.2798 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7140 -5.3258 -1.0823 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0385 -3.7766 -1.5802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3138 -3.8420 -0.3592 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -0.1770 -3.6681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 -0.9762 -4.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9602 -1.6152 -3.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8774 -1.3829 3.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4481 1.9736 0.9276 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0705 2.4393 3.2361 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1993 -5.8824 3.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 1.8005 -4.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4173 1.7154 -5.6711 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 0.0545 5.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3210 1.7293 -7.1467 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8939 1.6443 -8.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7585 0.9668 7.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9459 3.3281 7.8434 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6642 1.5901 9.7858 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0643 1.4410 9.4505 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4413 2.9023 10.2367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 4.2802 7.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0698 3.3047 8.3740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9399 4.5755 8.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 44486064 > 1.2 > 1 9 38 22 24 126 130 72 49 136 106 39 25 96 87 116 90 58 111 36 88 91 74 98 46 31 97 93 50 110 67 119 6 63 78 140 8 120 11 20 56 65 76 113 66 125 43 109 79 92 104 127 54 61 100 34 103 117 112 105 94 135 30 81 10 55 75 48 60 70 37 35 85 57 45 5 71 53 83 15 23 73 59 86 129 21 28 118 89 64 139 108 128 18 80 62 115 77 3 41 131 84 19 138 16 95 13 12 2 123 134 29 107 121 44 4 42 47 132 33 32 137 68 99 52 82 27 102 7 51 124 69 14 40 101 114 133 26 122 17 > 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 > 11 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6CDB000000001 > 105.4895 > 60.966 > 10 15 15158319603716594069 10165383 225 15672004980861735157 10190206 1 14949169626060961342 10369192 42 15524230566770423156 11135609 201 15525636850547608453 11297750 10 14804226673175027435 12522641 33 15674256793565018268 12730499 353 15819501132690410647 13150687 139 15893249861932969914 13782708 43 15673709013452574783 14068700 686 15312279823476947700 14294032 229 15669473973755899615 14340393 91 12237225557692434807 14415360 78 15601638543429746009 14856354 85 14501369094232538851 15297060 5 15600510388248263817 15324884 4 17183555283858676498 15439362 3 15674819709106376634 15890870 6 15816965727654868201 17899979 129 15820909650066678365 19319366 153 15317624721060030436 20505436 4 15087380277876231753 21033648 29 15095538821458230409 21781055 127 15391092997676393273 23522609 53 15542825645032255925 24771293 8 15668910890906789684 24771750 20 15604450982298680514 25019877 29 15814996451385155164 4073 2 15889869915580946047 4112364 45 14946640543232083859 4516262 110 15386303472995791060 46194498 28 15318190836410085494 504843 32 15740687121294121747 5776283 40 15531268695482644145 58260988 587 15747723922718341407 5912855 24 14955643524724121606 6057620 51 15461461762680275045 6669772 16 15746315435517353998 > 732.6 22.7 6.23 1.66 6.93 9.58 -0.33 -39.55 1.16 7.28 1.46 -1.61 0.71 0.34 > 1506.998 > 423 > 2 5 10 $$$$