57196464 -OEChem-03292408173D 28 29 0 1 0 0 0 0 0999 V2000 2.4427 2.4350 -0.2979 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5983 0.2011 0.9726 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7244 -1.7070 -0.0729 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4597 2.8469 0.5689 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1969 -2.7841 0.3757 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3671 0.5160 -0.2243 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4642 -0.5727 0.1809 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7742 -1.1412 0.0765 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0315 -0.6421 -0.7197 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9289 -0.8846 0.3170 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6231 -1.0990 -1.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8173 0.5003 0.2644 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.6411 1.8485 -0.4219 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4512 -1.5874 0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8324 0.7558 0.0060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0981 1.1455 -0.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1975 0.1690 -0.1006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5956 -0.3645 -1.6146 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0474 -1.7716 0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5520 -2.1412 -1.3449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1842 -0.4664 -1.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6137 0.5615 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 2.0996 -0.9971 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7824 1.8687 -1.0975 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6104 -1.3788 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0592 1.5081 -0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4978 -1.8543 0.1035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3621 3.6960 0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 25 1 0 0 0 0 4 13 1 0 0 0 0 4 28 1 0 0 0 0 5 14 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 14 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 17 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 18 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 11 20 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 12 22 1 0 0 0 0 13 23 1 0 0 0 0 13 24 1 0 0 0 0 15 16 2 0 0 0 0 15 26 1 0 0 0 0 16 17 1 0 0 0 0 M END > 57196464 > 0.6 > 1 12 21 6 11 13 7 20 19 10 17 8 9 16 3 4 15 14 5 18 2 > 20 1 -0.15 10 0.58 12 0.28 13 0.28 14 0.69 15 -0.04 16 0.16 17 0.62 2 -0.56 25 0.4 26 0.15 27 0.37 28 0.4 3 -0.68 4 -0.68 5 -0.57 6 -0.57 7 -0.47 8 -0.49 9 0.28 > 3 > 10 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 2 9 10 11 12 rings 6 7 8 14 15 16 17 rings > 17 > 2 > 1 > 0 > 0 > 0 > 1 > 3 > 0368BFB000000001 > 39.7701 > 50.753 > 10608611 8 18408319977819735717 10922523 26 18131355176341774358 10967382 1 18122061996610637417 10980938 120 18336547101685563354 12491281 212 18336831887834197841 12932764 1 17632002118001125715 14144814 61 18410853252604778930 14178342 30 18266723719401347978 15042514 8 16173687595484199610 15375462 6 18410009948982962159 15442244 35 18122621648076648274 15775835 57 18341899567133826177 16945 1 18409449197646666387 17802600 8 18340481261426739720 18186145 218 18272378585307777368 200 152 18339915013418424871 21501502 16 18335978653873303211 21524375 3 18268994352931689610 22094290 62 17977945683511819433 23402539 116 18269828869240420839 23402655 69 18410849937106349973 25 1 18260831458216056034 25610 137 18265052608167725979 58051976 378 18412539942075816439 7364860 26 18268993098632674574 74978 22 18267020544754840783 7832392 63 18267303118953126264 90525 40 18060416911085072487 > 303.27 6.37 2.55 0.78 1.6 0.58 -0.04 1.02 -0.59 -0.49 0.17 -0.33 -0.03 -0.58 > 640.486 > 170.9 > 2 5 10 $$$$