24873526 -OEChem-05052410143D 64 67 0 1 0 0 0 0 0999 V2000 3.9959 1.2725 0.0420 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -2.2031 1.1578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4447 -1.2749 1.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5547 3.4780 -0.0390 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6774 1.6973 -1.3915 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5073 3.3702 -0.3103 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7092 -2.8945 -0.6941 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7068 -4.1954 -0.1689 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2914 1.6780 0.2318 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2072 0.8113 0.6641 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.2760 0.4798 0.2741 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6831 1.9632 -0.2518 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6663 2.8435 -0.5788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5742 1.1549 -0.5117 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7677 3.1906 -0.1709 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1195 -0.3839 0.2920 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9309 -0.7128 0.9874 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2094 -0.0480 0.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6822 2.1958 1.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3999 1.1511 2.1596 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2274 -1.2021 0.3550 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6069 -0.0587 0.4631 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1409 2.3224 -0.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6178 2.2192 -0.7103 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4761 -1.0655 -0.2623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2194 -3.4857 0.9697 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9454 -0.9822 -1.5949 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9679 -2.2467 0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7507 2.6078 -1.6502 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -2.1183 -1.8094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1116 -4.4045 -0.1116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5487 -5.1595 -1.3487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2005 0.1255 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6444 1.6239 -1.2992 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2515 3.7635 -0.4898 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6607 2.5836 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2739 0.8444 -1.5236 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 3.9718 -0.8488 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7961 3.6330 0.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9317 -0.6623 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8765 -1.2754 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 -0.4206 -0.3508 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6030 0.2482 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6827 1.3888 2.3789 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6762 2.6436 1.6927 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 2.9662 2.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7850 1.9875 2.4866 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4305 1.4393 2.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1683 0.2997 2.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9887 -1.6075 -0.6371 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8670 -0.1155 1.5278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1307 -3.4157 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4262 -4.0820 1.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7643 -0.1963 -2.3144 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 -2.7446 1.1980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5290 2.0692 -2.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4002 3.4411 -2.2666 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1721 2.9733 -0.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2418 -2.5022 -2.6553 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3629 -4.9834 0.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6362 -3.4437 -0.0734 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2942 -4.5974 -2.2534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -6.1221 -1.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6274 -5.3392 -1.3367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 17 2 0 0 0 0 4 23 2 0 0 0 0 5 24 1 0 0 0 0 5 29 1 0 0 0 0 6 24 2 0 0 0 0 7 28 1 0 0 0 0 7 30 1 0 0 0 0 8 26 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 16 1 0 0 0 0 10 20 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 23 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 24 1 0 0 0 0 14 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 16 41 1 0 0 0 0 17 21 1 0 0 0 0 18 21 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 22 51 1 0 0 0 0 25 27 1 0 0 0 0 25 28 2 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 30 2 0 0 0 0 27 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 30 59 1 0 0 0 0 31 32 1 0 0 0 0 31 60 1 0 0 0 0 31 61 1 0 0 0 0 32 62 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 M END > 24873526 > 1 > 1 10 19 15 17 7 8 3 11 6 18 4 12 13 9 14 5 2 16 > 26 1 -0.43 11 0.06 12 0.06 14 0.06 17 0.45 2 -0.56 21 0.34 22 0.46 23 0.66 24 0.66 25 -0.18 26 0.56 27 -0.15 28 -0.01 29 0.28 3 -0.57 30 -0.01 31 0.28 4 -0.57 5 -0.43 54 0.15 55 0.15 59 0.15 6 -0.57 7 -0.28 8 -0.56 > 8.6 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 7 25 27 28 30 rings 6 1 10 12 16 22 23 rings 6 9 10 11 12 13 15 rings 6 9 11 14 17 18 21 rings > 32 > 7 > 0 > 0 > 0 > 0 > 1 > 3 > 017B8A3600000001 > 95.2004 > 50.821 > 10254770 206 17757257190475613890 10764073 3 17610106375174635345 11991303 11 18040719117804028623 12596602 18 13829552191246531774 12633046 712 17846505867223109609 12788726 201 17754718740106090555 13540713 4 18334861657682066176 1361 87 17986414208470067638 13690498 29 18264789777396563038 14068700 686 17833266793710921256 14251757 5 18189909625519669622 14790565 3 17759529867681965840 15361156 5 18116449208799714138 17492 89 18340488975604916702 17909252 39 17980193411796598523 19301676 85 18051134687716203678 19319366 153 17170116937111756042 19958102 18 17975981964688286262 20775438 99 17981569914476711021 20775530 9 18266753539570969154 21307412 95 18198634241649172126 21344244 181 18342165649554461935 21703447 108 18195518414737769802 21781051 124 18041011605087240889 22393880 68 18333455348371959874 22440779 20 16520238688086293858 22849339 104 18338250257855570062 23379529 103 18341342127998148134 23559900 14 18411134711098284128 244849 19 17773858947737362457 3383291 50 18340202973695642635 340366 18 18187936040618245756 3729539 64 17900258606839940206 3737641 26 18051994780923420754 404807 14 15475938714470906582 4058900 60 17244141510629438961 4280585 95 18335417916772200552 44062 13 18410579470041648166 463206 1 18191873323518116394 563151 248 17130158503036599921 613672 6 17830169460828696891 70251023 43 18121503715593025283 7399639 24 17694772326276945656 9709674 26 18410293635836382960 > 611.59 11.75 6.16 1.52 6.75 6.33 -0.14 7.26 6.68 -7.64 1.61 -0.17 0.16 1.96 > 1298.883 > 335.6 > 2 5 10 $$$$