60306468 -OEChem-04252401433D 52 54 0 1 0 0 0 0 0999 V2000 0.7310 -3.6285 0.5733 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1103 0.7273 0.9871 N 0 0 3 0 0 0 0 0 0 0 0 0 1.1641 -1.3221 0.6152 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8892 -1.1916 0.4083 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2165 -0.1906 -0.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -1.2773 1.4237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0086 2.1476 0.7242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -2.2320 1.9337 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.1935 -0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5400 -1.8107 0.2332 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4899 -2.4865 0.9561 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5935 2.5198 0.3783 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2931 -0.0826 -0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1096 0.2573 2.3566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3890 -2.0885 -1.3271 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -0.9415 -0.1846 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4178 -0.9775 -2.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4656 -1.9805 -2.2075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1700 2.4930 -0.9505 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7043 2.8919 1.3864 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4993 0.0489 -1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 2.8386 -1.2712 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6086 3.2372 1.0658 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0322 3.2107 -0.2630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5887 0.8334 -1.4949 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9249 -0.4090 0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8280 0.6066 -0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2903 -0.3088 1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4171 -1.0745 2.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6862 2.4671 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3294 2.7239 1.6023 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -3.1956 2.1999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2042 -1.8221 2.8510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8780 -1.9690 -0.6276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9350 -2.8028 0.4887 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9680 -0.5002 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0517 0.6846 -0.8310 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8356 0.8232 2.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3897 -0.7993 2.4355 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1254 0.3904 2.8170 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -2.8609 -1.5231 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2564 -0.8941 -2.7102 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5591 -2.6725 -3.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8524 2.2066 -1.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0211 2.9153 2.4256 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5277 0.2193 -1.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4732 2.8167 -2.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3016 3.5254 1.8507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0549 3.4779 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4715 1.6209 -2.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8693 -0.6262 0.5188 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6908 1.2060 -1.1735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 5 1 0 0 0 0 2 7 1 0 0 0 0 2 14 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 3 36 1 0 0 0 0 4 16 1 0 0 0 0 4 26 2 0 0 0 0 5 9 1 0 0 0 0 5 13 2 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 12 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 11 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 15 2 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 17 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 18 1 0 0 0 0 15 41 1 0 0 0 0 16 21 2 0 0 0 0 17 18 2 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 23 2 0 0 0 0 20 45 1 0 0 0 0 21 25 1 0 0 0 0 21 46 1 0 0 0 0 22 24 2 0 0 0 0 22 47 1 0 0 0 0 23 24 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 27 2 0 0 0 0 25 50 1 0 0 0 0 26 27 1 0 0 0 0 26 51 1 0 0 0 0 27 52 1 0 0 0 0 M END > 60306468 > 1.4 > 3 9 12 83 28 51 23 38 44 47 61 65 7 18 67 74 64 10 36 24 45 70 25 34 48 8 43 55 75 72 22 68 69 50 29 31 82 57 5 53 52 76 78 17 71 21 30 60 27 40 19 1 4 15 33 6 54 59 13 14 46 62 73 2 49 26 42 56 66 77 81 80 35 11 20 58 32 16 37 79 41 39 63 > 40 1 -0.57 10 0.14 11 0.57 12 -0.14 13 -0.15 14 0.37 15 -0.15 16 0.17 17 -0.15 18 -0.15 19 -0.15 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.16 27 -0.15 3 -0.55 36 0.37 37 0.15 4 -0.62 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.1 50 0.15 51 0.15 52 0.15 7 0.51 8 0.06 9 0.12 > 9 > 7 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 6 12 19 20 22 23 24 rings 6 4 16 21 25 26 27 rings 6 5 9 13 15 17 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0398342400000003 > 92.0443 > 35.522 > 108634 29 18408606954950018522 12422481 6 17903901603319340400 12596602 18 13984665871597208247 12769317 202 18260537914613618539 12788726 201 18336270046198798624 13402501 40 18335414711877576981 13617811 41 17242435137492746885 13726171 33 16660644012324564341 13947920 24 17969811698801337252 14114211 68 17605573054247098255 14251757 17 18335132060554594021 14931854 50 18262800653560866317 15081414 286 18269562787200041881 15210252 30 17968106321432346300 15238133 3 17749381607485456218 16067690 210 14852163954490927157 17093844 170 18335695074568813664 17357779 13 18341344322536265784 17492 54 17969806201269909764 17909252 39 18059297556718762790 20567600 299 17984980659501449593 21860390 5 18269836569810645694 238918 7 18196913668928247072 2818148 4 17907863898720281107 3014063 31 18410290277066300017 3052486 1 18115864114374534640 354706 35 17831561447361127189 3680242 22 18115014226303914465 5081480 168 18053982611756709487 508706 21 17969782072053930435 513532 50 18272357685728390074 53794403 172 17971198277405913173 6443956 14 18412826914774209041 6823239 73 18409171042711077285 > 534.83 10.18 4.28 1.99 13.51 1.96 -0.06 -2.64 4.38 -1.34 -0.73 -1.5 -0.44 2.09 > 1133.658 > 297 > 2 5 10 $$$$