61132229 -OEChem-03192402313D 36 37 0 0 0 0 0 0 0999 V2000 5.2517 0.7993 0.0782 S 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 2.1190 0.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0902 -0.2674 0.6073 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5951 0.9489 0.0840 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3804 -1.0642 0.0146 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5606 0.9610 -1.5944 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6118 -0.0331 1.1834 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9959 -1.5642 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9508 -0.6407 0.0290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5963 0.2446 0.0592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -1.1216 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 0.7254 0.0761 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5513 1.1681 0.0914 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7276 -3.0334 -0.0539 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7903 -1.1431 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5416 -0.2760 0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0704 -0.3495 -0.0143 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6200 0.0117 -1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8013 0.7451 -1.2234 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7598 0.6801 1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3884 1.0898 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1294 -1.8446 -0.0201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4816 1.5051 0.1016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7459 2.2366 0.1217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5284 -2.0692 -0.0192 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6554 -3.6158 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1663 -3.2915 -0.9581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 -3.3533 0.8302 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7831 -1.7809 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7437 -1.8105 -0.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6474 1.9119 -1.9735 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1947 0.2803 -2.0302 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 -0.2602 -2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2632 1.0480 -2.1583 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1772 0.9234 2.1253 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3090 1.6611 0.0211 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 25 1 0 0 0 0 6 31 1 0 0 0 0 6 32 1 0 0 0 0 7 17 1 0 0 0 0 7 20 2 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 8 14 1 0 0 0 0 9 12 1 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 22 1 0 0 0 0 12 13 2 0 0 0 0 12 23 1 0 0 0 0 13 24 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 29 1 0 0 0 0 15 30 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 21 1 0 0 0 0 20 35 1 0 0 0 0 21 36 1 0 0 0 0 M END > 61132229 > 0.8 > 1 90 23 69 44 100 64 37 70 51 29 108 3 104 30 4 50 87 98 34 103 80 94 16 20 49 2 43 26 18 58 93 99 109 102 82 75 52 66 46 28 38 32 74 14 95 40 33 25 47 41 110 11 78 92 5 73 96 97 68 56 79 77 62 106 39 81 15 107 71 27 12 76 105 9 86 101 24 35 10 85 7 36 63 83 67 65 89 13 6 42 48 8 91 19 21 60 72 17 61 57 54 31 55 88 59 53 22 45 84 > 31 1 1.45 10 -0.01 11 -0.15 12 -0.15 13 -0.15 14 0.14 15 0.2 16 0.57 17 0.17 18 -0.15 19 -0.15 2 -0.65 20 0.16 21 -0.15 22 0.15 23 0.15 24 0.15 25 0.37 3 -0.65 31 0.42 32 0.42 33 0.15 34 0.15 35 0.15 36 0.15 4 -0.57 5 -0.55 6 -0.98 7 -0.62 8 -0.14 9 0.12 > 5 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 acceptor 6 7 17 18 19 20 21 rings 6 8 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 03A4CDC500000001 > 41.2838 > 40.615 > 10 15 17240490225506924697 10411042 1 17835240039785475294 10906281 52 18188789300079541380 11089746 13 17632572764403943041 11796584 16 14764351535362950548 12236239 1 17775282755498059855 12616971 3 16153713158299099535 12730499 353 18335426750660566170 12788726 201 17131278948276668875 13073987 5 18338241466932604155 13631057 29 18127682941478053719 13675066 3 17894919508084425795 13685833 64 10087639321026369573 13955234 65 18336543798951451258 14123256 34 9367352564990130152 14251764 18 18413108364692635801 14528608 73 17988920093678210469 15081414 286 18335145266998865205 15183329 4 17489875920637209772 15188451 53 15575005022199357003 15348495 7 16950569925336601825 15716309 27 11169908377580881537 16079462 125 17968086509038197453 17870717 6 14117515450934773685 18222031 100 13973962099413847043 18335252 98 18410294731960502187 18681886 176 16128362809624124283 19489759 90 15123792877599581673 20281389 69 18260544537221021949 20645477 56 18040712572247079823 20645477 70 18340202978006739415 21033648 29 17386286481495015583 21150785 3 16271920541252492397 21641784 216 18262534597459752324 21709351 56 18338794632254270991 2297311 6 14405182877111971667 23402539 116 17132113550189559825 23402655 69 18272366481784326615 23536379 177 15698005127996585620 23559900 14 18271517693431205249 2767999 5 18411978074416892384 2838139 119 18412536617765627076 2916195 48 18113052744878279377 29717793 49 17203615874102788468 300161 21 18343579638297162955 335352 9 18412825794678885830 34797466 226 14620499165136977971 34934 24 18411694392096283287 3545911 37 18409450293406489859 4072396 5 18336816538343859666 4073 2 18041003968377211715 42630746 31 18342457015724953238 4340502 62 16443061699611852810 5104073 3 18335135427260627458 542803 24 17704071781266180139 543368 44 18131348631444793193 59682541 52 17131847438864586908 59755656 215 18409168775443261158 7495541 125 13407091305277110039 8272917 22 18341614776347801014 > 403.47 16.72 1.88 1 7.3 1.03 -0.17 -7.78 -0.44 -2.09 0.05 0.7 -0.23 -0.02 > 843.961 > 229 > 2 5 10 $$$$