70312982 -OEChem-03282414403D 62 64 0 1 0 0 0 0 0999 V2000 -2.6625 -1.9819 -1.4336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 0.9538 -1.4778 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9649 2.0945 1.3799 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1407 0.6886 0.4077 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.8292 0.8319 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4430 2.2436 -0.8481 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8862 -0.4478 -0.0714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9215 -0.9381 0.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6692 -0.1075 -1.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2718 -0.5438 0.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0595 -0.6930 -1.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8387 -1.4935 -0.3205 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 1.3035 -0.3484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4895 2.4646 0.3932 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.1042 -2.8272 0.8656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 3.5736 0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8302 1.9205 1.6623 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2487 -2.2336 0.5979 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1581 4.1781 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 -2.0434 1.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6073 -1.8726 -0.7009 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4039 -1.4922 1.3992 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8642 -1.3214 -0.9496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7626 -1.1313 0.1004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0665 -0.5591 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2746 0.8190 -0.1051 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1261 -1.4135 -0.4629 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5423 1.3430 -0.3582 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3938 -0.8894 -0.7161 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6020 0.4888 -0.6636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1947 1.7470 0.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8936 -2.0306 1.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7906 -0.5126 1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7751 0.9802 -1.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2368 -0.4730 -2.2843 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5027 0.4985 0.6162 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0851 -1.1740 0.7374 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0716 -1.7524 -1.4114 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8252 -0.1735 -1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3808 1.0632 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3533 -1.3341 1.6952 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 2.8725 -0.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1391 -3.2993 1.8536 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3197 -3.6085 0.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2683 3.2097 1.4335 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9603 4.3724 1.2859 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5596 1.5910 2.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1828 1.0679 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2090 2.6933 2.1280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4115 4.5611 -1.1794 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8033 5.0116 -0.1811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7800 3.4445 -0.9982 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8799 -2.3177 2.6650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0722 -2.0237 -1.5337 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -1.3493 2.2293 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1285 -1.0472 -1.9682 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9831 -2.4907 -0.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7182 2.4151 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2189 -1.5544 -0.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5891 0.8967 -0.8606 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6212 1.9726 -1.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6852 2.8985 -0.6876 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 13 2 0 0 0 0 3 31 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 40 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 5 41 1 0 0 0 0 6 31 1 0 0 0 0 6 61 1 0 0 0 0 6 62 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 11 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 13 14 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 14 42 1 0 0 0 0 15 18 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 17 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 20 22 1 0 0 0 0 20 53 1 0 0 0 0 21 23 2 0 0 0 0 21 54 1 0 0 0 0 22 24 2 0 0 0 0 22 55 1 0 0 0 0 23 24 1 0 0 0 0 23 56 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 26 31 1 0 0 0 0 27 29 1 0 0 0 0 27 57 1 0 0 0 0 28 30 1 0 0 0 0 28 58 1 0 0 0 0 29 30 2 0 0 0 0 29 59 1 0 0 0 0 30 60 1 0 0 0 0 M END > 70312982 > 1.2 > 1 112 89 68 108 32 76 37 110 52 27 7 124 74 121 134 69 129 90 70 6 39 103 48 35 17 77 123 118 96 64 80 102 26 31 104 114 136 126 19 94 13 87 132 11 117 130 137 98 46 5 135 51 75 100 3 73 55 12 58 62 81 56 120 43 66 99 60 82 133 33 40 21 41 63 45 71 85 128 44 23 72 4 86 119 93 115 15 88 78 84 106 49 61 14 105 54 57 79 47 101 67 22 50 83 113 25 59 111 131 38 116 24 34 91 30 8 29 28 95 65 10 97 125 92 16 18 122 127 2 53 109 107 42 9 20 36 > 34 1 -0.57 12 0.57 13 0.57 14 0.06 15 0.44 18 -0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 0.54 4 -0.73 40 0.37 41 0.37 5 -0.73 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.8 60 0.15 61 0.37 62 0.37 7 0.36 > 11 > 11 1 1 acceptor 1 17 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 5 7 8 9 10 11 rings 6 18 20 21 22 23 24 rings 6 25 26 27 28 29 30 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0430E41600000001 > 90.3203 > 55.827 > 10670039 82 18411136901109131144 10871710 139 18338797810957363529 11112241 14 17342362327167885665 11513181 2 18129098918262963247 11578080 2 17387960994274599373 12107698 1 18343017783481138270 12166972 35 17821732779179897415 12596602 18 16805602603106826538 12788726 201 18411976932356460265 13402501 40 18410857693695778576 13617811 41 18261381300346651701 13911987 19 18335969910233025399 14279260 333 18270116791818000934 14341114 176 18408608071757722726 14394314 77 18412834577529050737 14739800 52 18336528496467447658 14787075 74 18409725179982749615 14840074 17 18342739646026339013 14931854 50 18409729547679413052 15183329 4 18342744014161618278 15575132 122 18410854318173341517 19311894 1 17697047933563603776 21033648 144 18129101298307424874 21033648 29 18116149059890646450 221357 26 18343582945495678040 22393880 68 18339358544533989488 23559900 14 18338795740377068472 350125 39 18411141316045718232 392239 28 18261125101009404603 4258327 124 16806750536523082022 46194498 28 17917718989529428814 463206 1 18267864067810477273 469060 322 17168153303817685709 508706 21 18335711520177542024 57527585 21 17984963931094520581 59755656 215 18410294718241786974 6036956 94 18117007778077106325 > 605.41 14.35 3.79 1.35 6.08 3.2 0.16 -0.09 -3.92 -2.32 0.7 -0.47 -0.17 -0.21 > 1290.36 > 337.3 > 2 5 10 $$$$