76309326 -OEChem-12061804023D 89 94 0 1 0 0 0 0 0999 V2000 -2.2724 -3.3000 -1.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2375 -1.9913 -1.7915 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0195 1.2546 0.6399 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9922 0.3802 -1.2523 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5606 0.2811 3.2128 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9488 0.9867 1.1031 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8884 1.7175 -1.0861 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6589 2.8587 2.1628 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0449 1.4341 -1.1413 O 0 0 0 0 0 0 0 0 0 0 0 0 6.6019 -0.4243 -0.6502 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1547 3.2201 -0.5235 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7728 -1.1277 1.3173 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2074 -1.6835 -0.0435 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6039 -2.1867 0.6137 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1969 -0.9397 1.1983 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.6829 -1.8888 -0.3587 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5789 -2.9769 -0.4864 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.0744 -2.8256 -0.6480 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5550 0.2318 1.4841 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3930 -0.5264 -0.2265 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8229 -1.7047 -0.1160 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4876 -2.4923 -1.7662 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0694 0.1328 1.1413 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4105 -1.2530 -1.4754 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.1393 -2.0335 2.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4538 -0.3616 2.4672 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8882 -3.2905 1.6419 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4434 -2.9381 0.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1565 -1.7429 0.0141 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6457 -1.5869 -2.2951 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8143 -1.3818 -1.3047 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7168 0.3869 2.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9892 -2.1742 1.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3471 0.0172 -1.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1408 2.5286 1.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9223 1.3126 -1.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7331 1.1610 -1.6081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7323 0.3651 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5447 3.4787 0.1177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 2.1900 -2.6929 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6509 2.3107 -1.4910 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8216 0.9431 3.0702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9146 2.9150 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6002 4.7819 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1015 5.9420 -0.3528 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8670 -0.9263 -0.7740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0966 -0.1537 0.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7720 -3.7932 0.2163 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3560 -3.8091 -0.8840 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4603 0.5393 2.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4749 -0.6998 -0.2963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3165 -3.1275 -2.0934 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3234 -1.7275 -2.5330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5758 -0.4272 1.9344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5064 1.1384 1.1570 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1565 -0.1905 -1.4989 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5514 -1.7851 3.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9879 -3.0933 2.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1796 -1.9192 2.8217 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6468 -1.1317 3.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060 0.3749 2.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0248 -3.7886 1.9718 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4051 -2.9302 2.5327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5237 -4.0742 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4248 -3.1361 0.0339 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9247 -3.8995 0.5375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6413 -2.6115 1.5040 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7169 -0.9768 -3.2024 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6084 -2.6328 -2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -2.0920 -1.5597 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -3.1460 0.9606 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4172 -2.2563 2.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7918 -1.4551 1.3545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7041 1.2746 -1.9103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8835 3.0609 -2.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1814 2.5142 -3.3458 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6504 1.6369 -3.3077 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7819 2.8194 -2.4518 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 0.5198 3.8051 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6958 2.0095 3.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2468 0.7991 2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 2.3270 -0.8581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6124 2.2609 -1.6523 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5985 3.6760 -1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0705 5.0812 1.3842 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 4.0877 -0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9403 6.5945 -0.6151 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5920 5.6630 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3960 6.5239 0.2491 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 19 1 0 0 0 0 3 35 1 0 0 0 0 4 20 1 0 0 0 0 4 36 1 0 0 0 0 5 32 1 0 0 0 0 5 42 1 0 0 0 0 6 32 2 0 0 0 0 7 38 1 0 0 0 0 7 41 1 0 0 0 0 8 35 2 0 0 0 0 9 36 2 0 0 0 0 10 38 2 0 0 0 0 11 41 1 0 0 0 0 11 86 1 0 0 0 0 12 13 1 0 0 0 0 12 15 1 0 0 0 0 12 19 1 0 0 0 0 12 25 1 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 13 46 1 0 0 0 0 14 15 1 0 0 0 0 14 18 1 0 0 0 0 14 21 1 0 0 0 0 14 27 1 0 0 0 0 15 26 1 0 0 0 0 15 47 1 0 0 0 0 16 20 1 0 0 0 0 16 22 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 48 1 0 0 0 0 18 49 1 0 0 0 0 19 23 1 0 0 0 0 19 50 1 0 0 0 0 20 23 1 0 0 0 0 20 51 1 0 0 0 0 21 24 1 0 0 0 0 21 29 2 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 32 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 27 64 1 0 0 0 0 28 65 1 0 0 0 0 28 66 1 0 0 0 0 28 67 1 0 0 0 0 29 31 1 0 0 0 0 29 33 1 0 0 0 0 30 31 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 31 34 1 0 0 0 0 31 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 33 73 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 36 40 1 0 0 0 0 37 41 1 0 0 0 0 37 74 1 0 0 0 0 39 43 1 0 0 0 0 39 44 2 0 0 0 0 40 75 1 0 0 0 0 40 76 1 0 0 0 0 40 77 1 0 0 0 0 41 78 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 43 82 1 0 0 0 0 43 83 1 0 0 0 0 43 84 1 0 0 0 0 44 45 1 0 0 0 0 44 85 1 0 0 0 0 45 87 1 0 0 0 0 45 88 1 0 0 0 0 45 89 1 0 0 0 0 M END > 76309326 > 1.2 > 1 3 2 > 39 1 -0.56 10 -0.57 11 -0.68 14 0.14 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 -0.28 22 0.28 24 0.42 26 0.06 29 -0.28 3 -0.43 31 0.28 32 0.66 33 0.14 34 -0.12 35 0.71 36 0.66 37 -0.29 38 0.71 39 -0.12 4 -0.43 40 0.06 41 0.7 42 0.28 43 0.14 44 -0.29 45 0.14 5 -0.43 6 -0.57 7 -0.43 74 0.15 8 -0.57 85 0.15 86 0.4 9 -0.57 > 11.2 > 16 1 1 acceptor 1 10 acceptor 1 11 acceptor 1 11 donor 1 2 acceptor 1 43 hydrophobe 1 45 hydrophobe 1 6 acceptor 1 8 acceptor 1 9 acceptor 5 1 13 16 17 22 rings 5 2 14 18 21 24 rings 5 21 24 29 30 31 rings 5 7 34 37 38 41 rings 6 12 13 14 15 17 18 rings 6 12 13 16 19 20 23 rings > 45 > 11 > 1 > 1 > 0 > 0 > 1 > 1 > 048C634E00000001 > 152.611 > 81.912 > 11513181 2 16910860130933805384 12156800 1 18051663806147975812 12788726 201 18334853887917578433 13383661 66 14829609981217451407 13617811 41 18411412895940453529 14910302 57 17917710249165512352 15001296 14 18334582321446127221 15324884 4 17771322439311567139 15484559 13 16036847442147363759 15975801 100 18409168784355520800 16067690 210 18260275165636270744 20764821 26 18411132532869292109 22907989 373 18271244898767762505 4112364 45 16445300176600841261 469060 322 18127155132593743787 508706 21 18129100030653626062 563151 74 15647337390168559048 57527306 92 18187375345844030895 57527452 28 9046494684264603833 6036956 94 18262818374254311436 6608658 132 18196114315722555868 > 861.52 11.15 5.52 2.76 6.89 6.73 1.11 2.83 -5.09 -3.54 -0.49 0.62 -0.04 -0.22 > 1867.842 > 465 > 2 5 10 $$$$