59990157 -OEChem-04252402423D 49 52 0 0 0 0 0 0 0999 V2000 -2.5031 -0.6701 2.4340 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5894 1.1738 0.6791 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4084 0.5425 1.3262 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1966 0.5315 0.0291 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 -0.8668 -0.1880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9979 1.2039 0.3174 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7910 0.5079 0.3907 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3695 -1.5393 -0.4762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0486 0.2402 -0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9455 -0.3110 0.5982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9469 -1.5514 -0.1104 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5041 0.4856 0.6451 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7090 1.0421 -0.7226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7656 -0.8672 0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4204 1.2160 -0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9082 0.9092 -1.3095 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6635 -0.2099 1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9834 2.6862 0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2694 0.1431 -1.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5763 -0.8433 -0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3618 -0.4932 -0.7688 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0364 -0.9493 1.1970 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6017 0.5317 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4133 -3.0167 -0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2449 -1.0384 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5635 1.7328 -1.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6563 -0.5898 -1.5036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8783 -2.6241 -0.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8398 -1.4351 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5179 2.2877 0.0812 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0699 1.3105 -2.3066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6516 3.2075 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3247 2.9542 1.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9394 3.1094 0.8638 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3735 0.5666 -2.3595 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5078 -1.3566 -0.7734 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6329 2.1735 0.8334 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9628 -1.3792 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5413 1.0732 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0626 -3.5610 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7987 -3.2842 -1.5824 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4299 -3.3684 -0.9254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0896 -1.5341 0.9797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2536 2.6561 -0.8987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8991 2.0919 -2.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2570 1.0598 -1.6538 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2335 -1.4625 -1.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4896 -0.6986 -2.5807 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2553 0.3094 -1.3288 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 2 37 1 0 0 0 0 3 12 2 3 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 15 2 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 7 2 0 0 0 0 6 18 1 0 0 0 0 7 14 1 0 0 0 0 8 20 1 0 0 0 0 8 24 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 9 19 1 0 0 0 0 10 17 1 0 0 0 0 10 22 1 0 0 0 0 11 14 2 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 17 1 0 0 0 0 13 16 2 0 0 0 0 13 26 1 0 0 0 0 14 29 1 0 0 0 0 15 23 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 18 32 1 0 0 0 0 18 33 1 0 0 0 0 18 34 1 0 0 0 0 19 21 2 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 25 1 0 0 0 0 21 27 1 0 0 0 0 22 25 2 0 0 0 0 22 38 1 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 59990157 > 0.6 > 1 2 3 4 > 35 1 -0.57 10 0.09 11 -0.15 12 0.44 13 -0.12 14 -0.15 15 -0.15 16 -0.18 17 0.48 18 0.14 19 -0.15 2 -0.46 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 0.14 27 0.14 28 0.15 29 0.15 3 -0.49 30 0.15 31 0.15 35 0.15 36 0.15 37 0.4 38 0.15 39 0.15 43 0.15 6 -0.14 7 0.1 8 -0.14 9 0.03 > 2 > 7 1 1 acceptor 1 2 donor 1 3 acceptor 6 4 5 6 7 11 14 rings 6 4 5 8 15 20 23 rings 6 9 10 12 13 16 17 rings 6 9 10 19 21 22 25 rings > 27 > 0 > 0 > 0 > 1 > 0 > 1 > 57 > 0393608D00000001 > 115.169 > 35.579 > 10 15 18115019823374671288 10299344 5 17775567550553114199 10670039 82 16370719284137221564 10673678 19 17678758936863690148 11719270 70 18261104163423930570 12166972 35 17703789236510680872 12236239 1 17203895170982596824 12516196 113 17988923374891092496 12596602 18 16702299083035073434 13402501 40 18186803586374855738 13533116 47 18060137660938194776 13540713 4 16952264355077041761 13668630 136 18202847651367887942 13685833 64 18413110562813967147 13782708 43 18334857190778830474 14251764 18 15913325827222023613 15131766 46 16985161764350078441 15183329 4 17748821891278418385 15483637 11 18124875922082692438 15537594 2 17989200456316700182 17492 89 17912652307179580174 1813 80 17703240537696739988 200 152 18201721738607655552 20028762 73 17775287127949633718 21033650 10 16588306008240209549 21267235 1 18130795521561990998 21623969 137 18272374161328361398 21792961 116 18187938244843576030 22061861 79 18408604759873726607 221357 26 18408600349259097556 2215653 11 18187362142803404605 23522609 53 17487927641857511817 23559900 14 17749391502657810077 23569914 152 17398924112914421335 23569943 247 18191301577245092987 2838139 119 11097853008267779127 3004659 81 18342170072716466851 3411729 13 14547870967593068362 34797466 226 17603877727628522884 351380 3 17275101725787801294 3633792 109 18342736308926582937 4015057 19 18339930414854767705 4098825 35 18339923719354303705 4325135 7 18342457049989363046 437815 12 18333732429402389829 46194498 28 18113617906935615796 465052 167 17989488536736606724 5385378 56 12319193801308296701 54039377 194 18059579015312748518 59755656 215 17821726126402377154 6608658 132 15213293072286674061 > 539.82 19.34 2 1.42 6.53 0.24 0.26 7.65 -5.57 -3.5 -0.23 2.18 0.02 1.35 > 1201.934 > 289.7 > 2 5 10 $$$$