69694673 -OEChem-04252411213D 61 63 0 0 0 0 0 0 0999 V2000 -2.6074 1.7371 -0.8238 S 0 0 0 0 0 0 0 0 0 0 0 0 2.2042 3.5954 -0.8672 S 0 0 0 0 0 0 0 0 0 0 0 0 -8.3682 -2.1937 -2.1064 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.7877 -3.5411 -0.5017 F 0 0 0 0 0 0 0 0 0 0 0 0 -9.1749 -1.9216 -0.1056 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -0.5198 -1.3677 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6916 -2.8565 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4513 -3.0880 -1.0909 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5444 2.4229 3.2467 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3491 1.6824 1.6519 N 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -1.2578 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4843 3.4281 -0.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6868 2.6362 0.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2456 -1.6786 -0.2879 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5484 -0.3563 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7821 2.5937 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2291 2.4862 1.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9110 -2.5083 -0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4799 0.4294 -1.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6396 1.2332 0.4512 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7469 0.3606 0.1398 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4810 2.3612 -1.0168 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7219 3.1021 2.8123 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1932 0.0578 -0.8615 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7672 1.7669 -1.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1937 1.0236 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7677 2.7328 -1.4065 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2202 0.2748 -1.1696 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3431 -0.3970 1.1479 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8860 -1.3258 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2898 -0.5684 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4126 -1.2401 0.8469 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8510 -3.9970 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0299 -2.2270 -0.7847 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7097 -4.2473 2.8767 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7388 3.9498 -1.0757 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2845 4.2162 0.5942 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5565 -2.2643 0.5837 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4187 -2.2890 -1.1821 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8998 -0.8037 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4988 -0.2291 1.2982 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0278 -0.7880 1.9041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 0.6364 0.8881 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0145 2.0923 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5742 1.8390 -1.1154 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4824 4.1596 2.6625 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4675 3.0337 3.6114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9260 -0.9746 -0.6673 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7680 2.0617 -1.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2234 0.6518 -0.4423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0107 3.7702 -1.6229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8196 0.8561 -1.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9898 -0.3496 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6478 -0.6169 -2.4955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8705 -1.8270 1.6387 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3006 -4.8722 0.9085 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8652 -3.8058 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 -4.4217 3.3328 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2784 -3.3729 3.3752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0713 -5.1141 3.0686 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2478 2.8624 4.0619 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 20 1 0 0 0 0 2 16 1 0 0 0 0 2 22 1 0 0 0 0 3 34 1 0 0 0 0 4 34 1 0 0 0 0 5 34 1 0 0 0 0 6 11 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 33 1 0 0 0 0 8 18 2 0 0 0 0 9 23 1 0 0 0 0 9 61 1 0 0 0 0 10 17 1 0 0 0 0 10 20 2 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 18 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 17 2 0 0 0 0 14 38 1 0 0 0 0 14 39 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 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 23 1 0 0 0 0 19 24 2 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 21 28 2 0 0 0 0 21 29 1 0 0 0 0 22 26 2 0 0 0 0 22 27 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 24 26 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 31 1 0 0 0 0 28 52 1 0 0 0 0 29 32 2 0 0 0 0 29 53 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 30 34 1 0 0 0 0 31 54 1 0 0 0 0 32 55 1 0 0 0 0 33 35 1 0 0 0 0 33 56 1 0 0 0 0 33 57 1 0 0 0 0 35 58 1 0 0 0 0 35 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 69694673 > 1.2 > 1 24 10 72 89 87 76 83 79 32 22 27 3 54 39 41 65 11 5 34 40 77 56 58 60 9 26 23 55 57 29 31 59 6 42 15 80 20 52 86 7 48 68 38 74 71 67 84 33 46 73 28 35 69 64 62 88 19 21 78 37 85 36 8 43 12 4 49 75 82 45 61 51 47 81 16 30 63 18 70 2 14 17 50 25 66 44 53 13 > 41 1 -0.08 10 -0.57 11 0.34 12 0.18 13 -0.14 16 0.23 17 0.05 18 0.66 19 0.08 2 -0.33 20 0.33 21 0.05 22 0.1 23 0.46 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.14 31 -0.15 32 -0.15 33 0.28 34 1.16 4 -0.34 48 0.15 49 0.15 5 -0.34 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 -0.36 61 0.4 7 -0.43 8 -0.57 9 -0.68 > 12 > 9 1 10 acceptor 1 6 acceptor 1 8 acceptor 1 9 acceptor 1 9 donor 3 11 14 15 hydrophobe 5 1 10 13 17 20 rings 6 19 22 24 25 26 27 rings 6 21 28 29 30 31 32 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 042774D100000001 > 91.1974 > 45.677 > 10622 236 18338798914189322456 11146346 77 17973447895177025403 11399510 152 15768945540974689564 11478447 62 17968083185245694442 11828042 38 17749115469758703475 12173638 139 16878207689463808319 12559416 138 18338226056385023654 13553644 42 17967803943419628035 13944108 23 9007063466036312828 14068700 675 18202006533868912377 16993427 108 18130786780860815073 18393751 57 11167955653921462557 19301676 85 18261398879421032083 19315092 285 18271811203207576872 19841028 212 18340770428842832461 20028762 73 18339930312397836470 2026 5 18409448107442651551 21585483 132 18408881828245997458 23569943 247 18200316641291548083 24893989 43 18343029917492497614 24983565 74 18057596771424926735 25025965 108 17680984090594997082 25222932 49 18115594713410820702 25242607 90 17346036792391217997 3504750 166 17979643334087809200 406291 66 18413392037853916870 4112364 45 10519988192758557097 4173938 188 18343016706314850240 42767 28 17676206900874825705 439807 62 18341054099054350709 44880568 143 16877657989764226013 45266715 3 18262234542897286328 4756088 132 17122253366652858247 50009960 94 17170104843380610394 5718773 13 18410576192870656421 6201320 221 18339630184183357679 6201460 15 18048313341459013882 636783 139 17899966141749990370 6636735 143 14764343817554872653 6677587 24 15359989987244306262 9555976 147 17701833085219134288 96874 4 18413392024890101261 > 677.7 27.76 5.62 2.24 22.94 2.6 1.85 32.51 -9.72 -4.51 1.94 0.44 -0.22 -6.51 > 1413.356 > 392.2 > 2 5 10 $$$$