22288010 -OEChem-09042102083D 56 59 0 1 0 0 0 0 0999 V2000 -3.4248 0.0157 -0.2506 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5702 -2.1661 -0.3841 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7271 1.3041 0.7144 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.3186 -1.3865 -0.1551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0173 -1.8462 -1.6620 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7330 2.6308 0.2385 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7404 -0.8819 -1.9245 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8809 -1.4628 2.8096 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9356 4.7163 -0.7346 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2145 -0.7912 1.8790 O 0 0 0 0 0 0 0 0 0 0 0 0 8.9905 1.1136 0.0886 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8100 0.4870 -0.0086 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0484 -0.9824 0.3484 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3760 0.9001 0.3508 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9472 -1.8690 -0.2328 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5775 -1.3365 0.1869 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.0613 2.3116 -0.1343 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2712 -1.8344 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3962 -1.5202 -1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8248 -1.8094 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9266 -1.1804 -0.8622 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3725 -1.1553 0.4588 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4980 -1.4701 1.5022 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2891 3.8749 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7757 -0.7968 0.7362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6189 -0.4605 -0.4441 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8759 4.0721 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0401 -0.5291 -1.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0251 -0.0484 -0.3047 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0330 -0.7863 -0.9254 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3499 1.0802 0.4481 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3655 -0.3959 -0.7933 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6824 1.4706 0.5803 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6902 0.7326 -0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0090 0.6482 -1.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0861 -1.0961 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2244 0.8758 1.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0810 -2.9137 0.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5059 -1.3743 1.2816 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7524 3.0363 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1393 2.3571 -1.2274 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5599 1.1765 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4393 -2.3235 0.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7103 -0.9768 -1.9699 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7469 -1.5397 -2.1761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4953 -2.0699 2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 4.0110 1.4231 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5280 5.0614 0.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2303 3.3173 -0.1231 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5486 -0.2998 -2.5809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8084 -1.1940 2.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8012 -1.6722 -1.5119 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 1.6702 0.9349 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1464 -0.9755 -1.2781 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9222 2.3523 1.1685 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0313 1.9126 0.6417 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 16 1 0 0 0 0 2 16 1 0 0 0 0 2 18 1 0 0 0 0 3 12 1 0 0 0 0 3 42 1 0 0 0 0 4 13 1 0 0 0 0 4 43 1 0 0 0 0 5 15 1 0 0 0 0 5 44 1 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 7 21 1 0 0 0 0 7 28 1 0 0 0 0 8 23 1 0 0 0 0 8 51 1 0 0 0 0 9 24 2 0 0 0 0 10 25 2 0 0 0 0 11 34 1 0 0 0 0 11 56 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 13 15 1 0 0 0 0 13 36 1 0 0 0 0 14 17 1 0 0 0 0 14 37 1 0 0 0 0 15 16 1 0 0 0 0 15 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 45 1 0 0 0 0 20 23 1 0 0 0 0 20 46 1 0 0 0 0 21 22 1 0 0 0 0 22 23 2 0 0 0 0 22 25 1 0 0 0 0 24 27 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 0 0 0 0 26 29 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 28 50 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 52 1 0 0 0 0 31 33 2 0 0 0 0 31 53 1 0 0 0 0 32 34 2 0 0 0 0 32 54 1 0 0 0 0 33 34 1 0 0 0 0 33 55 1 0 0 0 0 M END > 22288010 > 1.2 > 2 125 83 108 8 79 117 12 25 113 76 62 66 82 50 99 39 3 101 34 109 80 47 119 126 77 68 121 33 38 43 16 116 87 23 96 89 73 78 100 71 11 115 28 118 58 49 84 44 32 13 98 64 56 92 7 90 93 53 42 60 127 123 55 5 4 122 29 74 72 65 36 112 120 18 81 24 102 111 22 6 10 40 14 85 26 110 51 19 41 59 54 130 94 57 1 97 104 20 48 124 52 63 105 129 30 86 61 27 9 70 67 35 114 15 37 88 45 75 21 91 103 107 69 31 106 95 128 46 17 > 46 1 -0.56 10 -0.57 11 -0.53 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.09 23 0.08 24 0.66 25 0.47 26 -0.01 27 0.06 28 -0.07 29 0.03 3 -0.68 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.08 4 -0.68 42 0.4 43 0.4 44 0.4 45 0.15 46 0.15 5 -0.68 50 0.15 51 0.45 52 0.15 53 0.15 54 0.15 55 0.15 56 0.45 6 -0.43 7 -0.16 8 -0.53 9 -0.57 > 7.2 > 17 1 1 acceptor 1 10 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 7 acceptor 1 8 donor 1 9 acceptor 6 1 12 13 14 15 16 rings 6 18 19 20 21 22 23 rings 6 29 30 31 32 33 34 rings 6 7 21 22 25 26 28 rings > 34 > 0 > 5 > 0 > 0 > 0 > 1 > 10 > 0154168A00000002 > 108.4864 > 86.37 > 100830 39 18411419467387778348 10087517 78 18411138038975044157 10165383 225 17346604080204248383 10670039 82 18410290289777024744 10951579 204 18265635195276349068 11991303 11 17059771234454239270 12107698 1 18410572916327340212 12655364 131 16516235254944155370 13402501 40 18273495675852145889 13726171 33 18197784297644230729 13914758 101 18413110559484714874 13947920 24 18130790014623003856 14028597 1 17749098981441660248 14394314 77 18336832996711947833 14739800 52 18335127666697269880 14856354 85 18339361971807479719 14932701 244 18059867107757986768 15183329 4 17560806519979253306 15419008 145 18334845088579199744 15419008 47 18060137660912152760 15604295 49 18058443378952656416 1577012 14 18260823778915108675 15876981 60 18336548338652099607 15961568 22 18412263930476711421 15968369 153 18129659828845740724 15975801 100 18188202083904562472 17686467 74 18199743824922327171 18336668 15 18113903779942954749 18603816 31 11530765958838781689 19611394 137 18044950197466996675 20511986 3 17532366462210906885 20721686 56 18265332991975005833 21424621 283 18260550026484671202 21756936 100 18260550043649034363 21792961 116 17131843062077237934 23516275 100 18122895697631320488 23559900 14 15338826629375062162 24771293 8 18200880583440391745 249057 3 11024108746001957643 25019877 29 17560809852836777311 3178227 256 15213020462217744726 4098825 35 18201722821367026270 44802255 64 18131636707812956622 5047190 69 18412822495532572912 5385378 56 17313379012076944058 5758199 1 17676487258965444842 6201320 215 18342168918104059296 6608658 132 18337940256101295855 7226269 152 18260548943625008398 7808743 9 18267583507788485857 > 635.14 20.46 3.71 1.42 20.2 6.07 0.37 3.6 -1.46 -5.69 -0.18 0.75 -0.8 0.13 > 1385.022 > 341.4 > 2 5 10 $$$$