387316 -OEChem-04262415293D 79 82 0 1 0 0 0 0 0999 V2000 6.5859 2.5991 0.0557 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.5022 2.1714 -1.2527 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8523 3.2694 2.2279 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7728 -2.0266 -0.4770 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2457 3.4548 -1.1662 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0178 3.1753 1.3158 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1814 2.3772 -0.2361 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8231 -0.2506 1.0207 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2025 -0.3508 -0.8341 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.8120 -1.6841 -0.1612 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7017 -0.2535 -1.1543 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.5072 -0.3858 0.1825 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.0620 -0.2960 -0.0619 C 0 0 2 0 0 0 0 0 0 0 0 0 0.7175 -1.4680 -0.0516 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3922 1.0413 -0.8051 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.5472 -1.7572 1.1828 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0704 -1.6304 1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0552 1.0383 -1.9153 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1968 -0.2174 -1.9743 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0959 -0.8359 -1.4112 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5655 1.2165 -2.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8810 -0.3471 1.2619 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1381 -2.9416 -1.0048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5571 -2.6915 0.2865 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.2708 2.2809 0.1065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5651 -1.4917 -0.9147 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7135 0.8821 2.1447 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0908 2.1465 1.3857 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0417 -2.5202 -0.0946 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4497 -3.0036 1.7836 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7350 -1.3877 0.6635 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2123 -1.2830 0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2236 0.0761 0.8811 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4672 1.0937 -0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9732 0.4650 -0.1284 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9696 -1.0833 -1.8155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2209 0.4758 0.8011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.6938 0.7092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4471 1.0012 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2024 -0.9574 1.8505 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3533 -2.7022 1.6961 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5111 -1.5866 2.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -2.5460 0.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5913 1.0049 -2.9084 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5266 -0.7638 -2.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0430 0.8270 -2.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8675 -0.0679 -1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4562 -1.5736 -2.1360 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7725 2.2065 -2.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9141 0.4872 -2.8367 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9492 -0.4359 1.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 -1.2470 1.8393 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5564 -2.9892 -1.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 -3.8573 -0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1915 -2.9952 -1.2921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2198 -3.5717 -0.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5995 3.1758 -0.4376 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2315 2.4813 0.3845 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0442 -1.5884 -1.8699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4553 -2.4413 -0.3811 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6312 -1.3815 -1.1469 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6875 0.9542 2.5249 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3473 0.7888 3.0354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1608 2.1300 1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5647 -3.4605 0.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1703 -2.3874 -1.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7181 2.9574 -1.7829 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -2.1061 2.4084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5165 -3.5237 2.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2507 -3.6806 2.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0984 4.0671 1.7292 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6698 -1.5489 1.7452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2750 -0.4197 0.4430 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 0.3132 1.6579 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5574 0.4628 1.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7861 -0.8397 0.6707 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1524 0.7044 -1.1907 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5331 1.3388 -0.2617 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9740 3.1782 -2.0728 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 7 2 0 0 0 0 1 34 1 0 0 0 0 2 18 1 0 0 0 0 2 67 1 0 0 0 0 3 28 1 0 0 0 0 3 71 1 0 0 0 0 4 32 2 0 0 0 0 5 79 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 8 74 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 35 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 10 23 1 0 0 0 0 11 12 1 0 0 0 0 11 18 1 0 0 0 0 11 36 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 22 1 0 0 0 0 13 26 1 0 0 0 0 14 20 1 0 0 0 0 14 24 1 0 0 0 0 14 38 1 0 0 0 0 15 21 1 0 0 0 0 15 25 1 0 0 0 0 15 39 1 0 0 0 0 16 17 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 21 1 0 0 0 0 18 44 1 0 0 0 0 19 20 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 22 27 1 0 0 0 0 22 51 1 0 0 0 0 22 52 1 0 0 0 0 23 53 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 29 1 0 0 0 0 24 30 1 0 0 0 0 24 56 1 0 0 0 0 25 28 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 28 1 0 0 0 0 27 62 1 0 0 0 0 27 63 1 0 0 0 0 28 64 1 0 0 0 0 29 31 1 0 0 0 0 29 65 1 0 0 0 0 29 66 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 30 70 1 0 0 0 0 31 32 1 0 0 0 0 31 72 1 0 0 0 0 31 73 1 0 0 0 0 33 34 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 34 77 1 0 0 0 0 34 78 1 0 0 0 0 M END > 387316 > 1 > 4 32 77 96 75 63 51 38 17 56 67 85 52 70 22 97 58 88 95 19 57 65 29 53 102 72 105 54 16 98 33 49 42 87 94 41 11 78 104 31 27 55 71 44 99 20 26 81 74 60 82 37 59 18 76 48 43 100 14 101 30 39 69 15 73 103 36 93 35 80 90 34 50 92 9 62 68 3 21 45 91 13 84 47 83 2 12 6 40 24 8 7 66 23 46 89 10 1 86 5 79 25 64 61 28 > 18 1 1.38 18 0.28 2 -0.68 28 0.28 3 -0.68 31 0.06 32 0.57 33 0.3 34 0.11 4 -0.57 5 -0.68 6 -0.65 67 0.4 7 -0.65 71 0.4 74 0.37 79 0.5 8 -0.73 > 10.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 30 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 4 1 5 6 7 anion 5 9 10 14 19 20 rings 6 11 12 13 15 18 21 rings 6 13 15 22 25 27 28 rings 6 9 10 11 12 16 17 rings > 34 > 10 > 0 > 0 > 0 > 0 > 1 > 2 > 0005E8F400000004 > 100.6033 > 76.3 > 10 15 17748826315432479442 10369192 42 17989205941274961967 10554248 39 17560804286839092958 10693767 8 9943524081738200636 11007060 377 18113050541507562291 11456790 92 18114732734922671346 12013929 29 18058457499802513560 12677640 9 17902797693080121542 12760667 363 9079119976866964142 13761468 95 10375609083665493635 13782708 43 11169913892234591138 14068700 675 7997977855680998374 14347332 77 9439413427930856030 14394314 77 18342461443262028352 14849402 71 18339927111824755161 14856354 85 17418087767832386775 14904525 67 18200875076169062600 15183329 4 18412539929597115784 15510800 12 8502113889294510296 15519825 34 15647060416354277464 15840311 113 18338804407510061765 16994733 274 17989202634054964834 17686467 74 18188772872647773435 18393751 57 18333453136137424059 2026 5 8142074356644995137 20691028 202 18341328981271859008 21033648 29 17604427389116517605 21033650 10 15051189942721692370 22122407 14 18272376377610360888 23569914 152 8024264751775348168 2748736 6 18341324557276053176 2838139 119 17774996903707055808 328310 630 18273496762631475857 3418910 222 17917998274431911089 392239 28 18260265201211605045 397830 11 18186525414217576202 4093350 32 17846786187629006134 4169191 19 18408602573872627076 42767 39 9439400195131322860 5104073 3 17242448309254901371 5223283 242 18127141780204747358 5364581 5 17895760732794358980 5718773 13 8862949368707862312 57816373 69 11169906170431778976 6608658 132 16343711988661684571 > 663.36 21.34 3.89 1.89 29.96 1.55 0.11 19.51 5.99 4.03 0.81 -2.6 0.63 -1.35 > 1365.198 > 384.8 > 2 5 10 $$$$