15051733 -OEChem-04162407593D 44 47 0 1 0 0 0 0 0999 V2000 4.6208 0.3464 -0.3175 S 0 0 0 0 0 0 0 0 0 0 0 0 0.4853 -0.9922 1.2078 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5527 -2.4213 -0.3192 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4207 1.4283 -1.2568 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2533 -0.8940 -0.7102 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6837 -2.3059 0.3874 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2765 0.1647 -2.8580 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9058 -4.2005 -0.0785 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1674 4.3485 1.2940 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1275 -0.0113 0.4379 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0801 0.3495 1.3653 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8878 -3.2928 2.0339 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9907 -0.1041 -0.4894 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1608 1.0935 0.4138 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9304 -1.1431 -0.1600 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2423 1.2158 1.5928 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3165 -1.0227 -1.0929 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1203 0.2245 -0.7455 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9002 0.8700 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2405 -2.2485 -0.9508 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5004 0.9913 1.0821 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 0.7486 -1.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6266 2.0277 0.7992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 2.5355 -0.1012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7783 1.8981 -1.3212 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5256 -3.3421 0.7106 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3137 3.7360 0.2326 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2471 -0.0425 -1.5371 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4993 2.0391 0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7560 0.8978 2.5082 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 2.2613 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0502 -0.9706 -2.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7115 -3.1724 -1.2093 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -2.1704 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3686 -2.7492 -1.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5594 0.2197 1.8520 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5060 1.2617 0.7526 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9837 1.8781 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4566 2.5218 1.7533 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5024 2.2936 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6564 -0.5603 -3.0229 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0397 4.0915 -0.5183 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5464 -2.5609 2.6479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5079 -3.9863 2.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 11 1 0 0 0 0 2 15 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 6 20 1 0 0 0 0 6 26 1 0 0 0 0 7 22 1 0 0 0 0 7 41 1 0 0 0 0 8 26 2 0 0 0 0 9 27 2 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 16 1 0 0 0 0 11 19 1 0 0 0 0 12 26 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 28 1 0 0 0 0 14 16 1 0 0 0 0 14 29 1 0 0 0 0 15 17 1 0 0 0 0 16 30 1 0 0 0 0 16 31 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 20 33 1 0 0 0 0 20 34 1 0 0 0 0 21 36 1 0 0 0 0 21 37 1 0 0 0 0 21 38 1 0 0 0 0 22 25 2 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 25 1 0 0 0 0 24 27 1 0 0 0 0 25 40 1 0 0 0 0 27 42 1 0 0 0 0 M END > 15051733 > 0.8 > 1 125 120 114 43 100 127 68 126 4 94 25 55 80 75 112 17 77 106 54 49 9 39 60 20 110 113 64 119 74 58 118 23 26 83 108 97 22 65 87 86 116 79 103 109 117 61 91 62 16 82 73 47 102 123 56 98 52 121 67 51 27 88 69 66 19 46 21 50 92 71 13 48 99 40 107 29 122 28 12 101 18 90 84 6 124 8 95 24 111 45 10 81 115 59 70 5 104 105 14 2 78 3 15 7 93 89 85 11 96 > 36 1 1.33 10 -0.6 11 -0.49 12 -0.8 13 0.04 14 0.04 15 0.65 16 0.46 17 0.14 18 -0.14 19 0.1 2 -0.26 20 0.28 21 0.11 22 0.08 23 -0.15 24 0.09 25 -0.15 26 0.78 27 0.42 28 0.1 29 0.1 3 -0.68 35 0.4 39 0.15 4 -0.65 40 0.15 41 0.45 42 0.06 43 0.37 44 0.37 5 -0.65 6 -0.43 7 -0.53 8 -0.57 9 -0.57 > 5.8 > 11 1 12 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 6 18 19 22 23 24 25 rings 6 2 11 15 17 18 19 rings 7 2 10 11 13 14 15 16 rings > 27 > 0 > 4 > 0 > 0 > 0 > 1 > 6 > 00E5ABD500000001 > 87.3265 > 56.49 > 10764073 3 17055041040857732675 107951 10 18198630930023197261 10948715 1 18197778804042909052 11582403 64 14927277073846090159 12160290 23 18192681592922355527 12714826 92 18268424810161413826 12788726 201 18044661034329546426 12892183 10 13695882389536557940 13134695 92 17688038926038181211 13140716 1 18195240250943239913 14713325 29 18409733984391126894 14955137 171 17038681724821900513 16945 1 18057576876576163165 17357779 13 18050831519175431975 17980427 23 13407659679916917309 17980427 26 17689151210919502605 1813 80 17909849951796487894 19319366 153 17910386196149638601 19765921 60 18055344743687070041 20600515 1 17766866174081259486 20645476 183 18340484443928940957 21120745 212 18046932616340844301 21330990 113 18198365015597357595 21756936 100 18341892940052269912 22182313 1 18060150838330538118 2255824 54 17619061734004891431 22907989 373 18337670939844717012 23419403 2 17628911519674814873 23557571 272 18192693760549108120 23558518 356 18339635629858873703 23559900 14 17917704675031015920 23845131 108 18192152586586370769 2748010 2 17839152440725171889 283562 15 18189052160927026034 3380486 145 18196659703576276359 3759504 43 18339647719890994833 394222 165 17480860823401965089 4058900 60 17834129545213608473 4409770 3 18410567422753179007 474 4 17979350859330224381 53917941 68 18200580411627016240 59444896 2 17247849347311254125 59554788 170 17981892153040411000 59554788 281 17762851633963484609 59755656 520 18263648363792942820 633830 44 17839457791720779341 6442390 28 18193853552480700993 6786 2 18121512262777929867 70251023 43 17487310854593834799 9981440 41 17915435282250993178 9999458 23 17691132530725139725 > 497.6 7.91 4.58 1.71 12.66 1.55 0.34 -3.37 0.27 -7.99 -1.82 -0.95 0.04 0.65 > 1071.069 > 275.2 > 2 5 10 $$$$