25414377 -OEChem-04182412263D 54 56 0 0 0 0 0 0 0999 V2000 -4.1686 -0.0521 1.7447 S 0 0 0 0 0 0 0 0 0 0 0 0 4.3352 0.9268 -0.0694 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7526 2.4923 -1.7344 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4634 -4.5017 -0.6364 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.7382 -3.1256 -2.4393 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0208 0.9158 -0.3362 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4943 0.4000 -0.7736 N 0 0 0 0 0 0 0 0 0 0 0 0 7.2955 -0.6135 1.3941 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1308 0.0963 -0.0750 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6501 -0.9947 -1.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5905 0.1726 0.1507 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2539 0.9244 0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2067 0.9272 0.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2700 -2.2936 -0.2996 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7825 0.1702 1.1801 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7568 0.4016 -0.1985 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7990 1.7153 -0.6161 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0010 0.1420 1.2063 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1856 1.7182 -0.7673 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 0.9329 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3876 0.1448 1.0549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9848 0.1419 1.9049 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9790 0.6118 -0.8732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7685 -3.4197 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1802 0.3530 1.2132 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1796 0.5850 -0.1578 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0735 0.0962 0.8248 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5577 0.1962 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7360 -0.7044 1.3369 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8701 3.2650 -2.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 9.1898 -1.6243 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -1.2038 -1.7559 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7994 -0.6371 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 1.7015 1.1997 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -2.1120 0.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1426 -2.6796 0.2430 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1320 2.3057 -1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5541 -0.4716 1.9849 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -0.4889 1.7412 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9929 -0.0387 2.9754 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9901 0.7940 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1220 0.3351 1.7553 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1192 0.7471 -0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7960 -0.9567 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9248 0.4216 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1476 0.2993 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0811 -1.0794 2.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8120 -1.1784 2.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 3.8175 -3.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3264 4.0103 -1.9551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2005 2.6282 -3.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7781 -2.6306 0.3536 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8632 -1.2569 -0.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2814 -1.6996 0.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 15 1 0 0 0 0 2 20 1 0 0 0 0 2 27 1 0 0 0 0 3 19 1 0 0 0 0 3 30 1 0 0 0 0 4 24 1 0 0 0 0 5 24 2 0 0 0 0 6 28 2 0 0 0 0 7 11 2 0 0 0 0 7 16 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 8 48 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 2 0 0 0 0 10 14 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 12 13 1 0 0 0 0 12 34 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 24 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 1 0 0 0 0 15 22 2 0 0 0 0 16 23 2 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 25 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 23 41 1 0 0 0 0 25 26 2 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 29 31 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M CHG 1 4 -1 M END > 25414377 > 1 > 22 56 29 49 53 98 90 96 43 109 60 94 31 46 30 34 88 91 32 48 3 33 47 101 63 72 111 87 14 103 66 75 102 61 83 86 95 108 10 76 40 35 70 25 97 52 5 55 85 21 89 59 107 54 58 37 65 62 50 18 39 106 15 78 26 67 42 68 28 74 19 20 93 44 13 38 92 73 27 82 81 45 79 7 64 100 71 9 110 6 11 105 23 84 41 77 99 57 4 51 17 24 69 80 104 12 36 2 16 8 1 > 39 1 -0.08 10 0.14 11 0.33 12 -0.18 13 0.03 14 -0.11 15 0.04 16 0.23 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.15 23 -0.15 24 0.91 25 -0.15 26 -0.15 27 0.34 28 0.57 29 0.3 3 -0.36 30 0.28 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 48 0.37 5 -0.9 6 -0.57 7 -0.57 8 -0.73 9 -0.09 > 11 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 3 4 5 24 anion 5 1 7 11 15 16 rings 6 13 17 18 19 20 21 rings 6 15 16 22 23 25 26 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 2 > 0183CAE900000016 > 88.8053 > 55.961 > 102385 1 17695356867463454433 10299344 5 15285357314638862209 13540713 5 18049160261463678660 13673619 4 16008748017685954564 14028597 1 17346042160652445755 15021287 119 18113897199646621693 15064986 96 18411145714140293619 15131766 46 17025737037749205660 15849732 13 18334293171489004004 19301679 30 17750785555417546330 19315958 150 18060138735328981826 21267235 1 17676488336938951736 21403212 168 18342737399410588551 21781055 127 17987260887608994384 21792961 116 17168130201378497512 23559900 14 12823292374469493371 23569917 315 18271809068550977543 249057 3 18341893022089093912 3178227 256 18186809079727672545 4017518 198 18060704992128251398 4073 2 14620520043110524309 5385378 56 18201447926617738595 59755656 520 17918267676054559575 6058803 2 17905326586961204028 6691757 9 17775292697962780586 > 602.51 24.71 2.95 1.81 17.49 2.68 0.49 1.21 -11.31 2.01 2.99 -0.52 0.01 -1.69 > 1266.469 > 340.9 > 2 5 10 $$$$