24982644 -OEChem-04232422213D 67 70 0 1 0 0 0 0 0999 V2000 2.5093 -2.9900 0.2040 S 0 0 0 0 0 0 0 0 0 0 0 0 3.4592 0.7400 -2.1430 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6721 -3.4874 0.9079 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6219 -3.8917 -0.4994 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7740 -1.8241 2.2767 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9922 -1.7405 -0.8617 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 0.1448 1.0604 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8845 -1.0107 -1.5424 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9998 -0.7849 -0.3175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4788 -0.1632 -2.6660 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5332 0.0954 -1.4482 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4007 0.6727 -3.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4603 -0.6513 -2.4055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5413 -2.0604 1.3512 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1750 -1.8866 1.1309 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1431 -1.4994 2.4775 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5895 -1.1517 2.0369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0134 -0.9679 1.8059 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3785 -0.7645 3.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5094 1.1312 0.5236 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0123 -0.5906 3.1633 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8511 0.3882 0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2463 2.2788 1.4956 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2955 -0.3007 -0.4841 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3028 3.3168 0.9394 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2022 0.3578 -1.7101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8020 -1.5991 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0713 3.1909 1.1437 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8046 4.4021 0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6150 -0.2820 -2.8788 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2149 -2.2389 -1.5954 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9435 4.1503 0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0678 5.3615 -0.2929 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1214 -1.5804 -2.8215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4418 5.2357 -0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3840 -0.3516 -0.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1592 -1.7167 -1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8287 -1.3193 0.1566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5199 -0.1412 0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9450 -0.8018 -3.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1228 0.9021 -0.9964 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9368 1.3663 -2.6329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6202 0.0403 -3.7772 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8374 1.2849 -4.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9790 -1.5279 -2.8497 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3607 -0.9930 -1.8851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7604 0.0017 -3.2317 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3052 -2.3169 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2058 -1.6193 2.6680 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9030 1.5203 -0.4216 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5636 0.6486 0.2618 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8468 -0.3282 4.2611 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 -0.0238 3.8815 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0407 1.4671 0.7220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4468 0.0172 1.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1946 2.7654 1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8515 1.9114 2.4479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8196 1.3727 -1.7712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8861 -2.1240 0.5206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4744 2.3476 1.6982 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8729 4.5097 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5443 0.2316 -3.8331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6104 -3.2495 -1.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0136 4.0512 0.7871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3228 6.2062 -0.8530 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4436 -2.0784 -3.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1211 5.9822 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 6 1 0 0 0 0 1 14 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 5 18 2 0 0 0 0 6 8 1 0 0 0 0 6 9 1 0 0 0 0 7 18 1 0 0 0 0 7 20 1 0 0 0 0 7 22 1 0 0 0 0 8 10 1 0 0 0 0 8 36 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 15 1 0 0 0 0 14 16 2 0 0 0 0 15 17 2 0 0 0 0 15 48 1 0 0 0 0 16 19 1 0 0 0 0 16 49 1 0 0 0 0 17 18 1 0 0 0 0 17 21 1 0 0 0 0 19 21 2 0 0 0 0 19 52 1 0 0 0 0 20 23 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 53 1 0 0 0 0 22 24 1 0 0 0 0 22 54 1 0 0 0 0 22 55 1 0 0 0 0 23 25 1 0 0 0 0 23 56 1 0 0 0 0 23 57 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 30 1 0 0 0 0 26 58 1 0 0 0 0 27 31 2 0 0 0 0 27 59 1 0 0 0 0 28 32 1 0 0 0 0 28 60 1 0 0 0 0 29 33 2 0 0 0 0 29 61 1 0 0 0 0 30 34 2 0 0 0 0 30 62 1 0 0 0 0 31 34 1 0 0 0 0 31 63 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 34 66 1 0 0 0 0 35 67 1 0 0 0 0 M END > 24982644 > 1.6 > 1 86 29 46 19 13 82 96 79 43 80 11 98 76 64 91 35 22 73 39 101 77 69 17 6 23 63 2 94 104 107 100 48 78 84 58 92 18 103 90 30 93 28 67 105 71 15 31 95 7 108 56 3 52 65 4 36 25 9 75 32 53 59 74 24 16 99 72 45 5 106 109 85 47 60 50 27 61 81 44 87 21 57 14 54 42 51 10 8 88 37 38 102 26 55 40 62 41 33 97 12 34 70 68 83 20 49 89 66 > 47 1 1.45 10 0.28 11 0.28 14 -0.01 15 -0.15 16 -0.15 17 0.09 18 0.54 19 -0.15 2 -0.56 20 0.3 21 -0.15 22 0.44 23 0.14 24 -0.14 25 -0.14 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.65 48 0.15 49 0.15 5 -0.57 52 0.15 53 0.15 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 7 -0.66 8 0.36 9 0.36 > 10.2 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 6 14 15 16 17 19 21 rings 6 2 6 8 9 10 11 rings 6 24 26 27 30 31 34 rings 6 25 28 29 32 33 35 rings > 35 > 0 > 2 > 0 > 0 > 0 > 1 > 1 > 017D347400000001 > 83.2646 > 40.617 > 10556698 54 17682914974599307357 11477941 20 18269001886525775782 11763715 3 18120069724786310171 11828422 8 17314763365228843253 12788726 201 18048606927736843521 13383661 66 16111482330127263127 13512321 179 8209703242468968855 13642711 20 18264765643695063180 14114206 34 18189072939709882756 14114207 22 17537395804305527880 15297060 5 16758303481043640001 19319366 153 17681283157525376593 20764821 26 18048912789965239264 2132832 1 17898003521803645842 21857420 4 17832099937227585189 26353 1 18269538473880393457 3388396 114 18335995185925287956 46194498 28 17903596927065952951 469060 322 17917162623238399060 6669772 16 17979067515884185613 > 690.69 9.43 6.02 3.7 7.9 10.1 0.48 -7.16 9.02 -3.91 -1.08 -0.4 -1.69 -1.07 > 1455.531 > 388.3 > 2 5 10 $$$$