52762765 -OEChem-04252422273D 60 62 0 1 0 0 0 0 0999 V2000 -5.0465 0.0036 0.1588 S 0 0 0 0 0 0 0 0 0 0 0 0 0.7082 4.1833 -1.4729 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8469 1.8377 -2.5490 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 2.4193 0.7679 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8244 -1.9578 0.6838 N 0 0 3 0 0 0 0 0 0 0 0 0 2.3232 0.4820 -0.7025 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2721 -1.9613 -0.6169 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0929 -2.5385 1.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6616 3.0757 0.4445 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0266 -0.7676 -1.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9247 2.7912 -0.3599 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 3.3028 0.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5152 3.5714 -0.4221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4263 1.9738 -0.4555 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1942 -1.5132 2.4242 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.6582 -1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -3.1818 -1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1242 -1.3668 0.9246 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4811 -0.7945 -2.5790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8320 1.6559 0.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 -3.2089 -2.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1811 -2.0151 -3.1840 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6673 -0.7231 3.4718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1127 -1.3522 1.9644 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4656 0.3726 -0.3858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8334 0.2280 4.0598 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9467 -0.4012 2.5524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9524 -0.6188 -1.1929 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4737 0.3889 3.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0481 -1.4862 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8691 -1.6956 -1.3666 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2376 -2.3621 -0.6136 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5014 -3.4106 1.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7890 -2.9284 2.5448 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3288 2.1876 0.9911 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8655 3.8560 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2457 3.6794 -0.9156 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7430 2.5039 0.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8931 3.3222 1.1694 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5331 4.1325 -0.2496 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4424 1.9973 -1.5515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7592 1.1612 -0.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4485 0.4548 0.3054 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1660 -4.1226 -0.7132 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7418 -2.0419 1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0363 -0.4218 1.4697 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6734 -1.1806 -0.0054 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 0.1128 -3.1258 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1931 -4.1591 -2.9765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7490 -2.0363 -4.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6836 -0.8381 3.8392 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4951 -1.9623 1.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2017 0.8435 4.8753 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9674 -0.2831 2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9683 -0.5866 -1.6427 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1238 1.1283 4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6682 -2.5774 -1.9617 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0915 -3.2743 -1.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1238 -1.8531 -1.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4405 -2.6637 0.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 1 30 1 0 0 0 0 2 13 2 0 0 0 0 3 16 2 0 0 0 0 4 20 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 18 1 0 0 0 0 6 10 1 0 0 0 0 6 16 1 0 0 0 0 6 43 1 0 0 0 0 7 10 1 0 0 0 0 7 17 2 0 0 0 0 8 15 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 14 20 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 17 21 1 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 48 1 0 0 0 0 20 25 1 0 0 0 0 21 22 2 0 0 0 0 21 49 1 0 0 0 0 22 50 1 0 0 0 0 23 26 1 0 0 0 0 23 51 1 0 0 0 0 24 27 2 0 0 0 0 24 52 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 26 53 1 0 0 0 0 27 29 1 0 0 0 0 27 54 1 0 0 0 0 28 31 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 30 31 2 0 0 0 0 30 32 1 0 0 0 0 31 57 1 0 0 0 0 32 58 1 0 0 0 0 32 59 1 0 0 0 0 32 60 1 0 0 0 0 M END > 52762765 > 1.6 > 3 41 77 13 38 21 92 15 100 18 26 5 73 40 59 27 83 17 14 8 58 68 62 67 39 65 102 72 95 4 10 54 1 63 60 61 6 23 22 93 52 7 28 24 78 19 96 29 33 82 45 12 94 53 34 47 16 87 51 98 36 32 49 79 107 20 35 42 11 101 9 90 64 37 88 44 25 105 57 81 70 2 108 43 48 80 85 104 30 55 86 71 66 76 106 31 97 99 91 50 103 74 46 75 56 89 84 69 > 44 1 -0.08 10 0.12 11 0.06 12 0.06 13 0.45 14 0.06 15 -0.14 16 0.57 17 -0.15 18 0.37 19 -0.15 2 -0.57 20 0.59 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.05 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.14 31 -0.15 32 0.18 4 -0.57 43 0.37 44 0.15 48 0.15 49 0.15 5 -0.84 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.55 7 0.1 8 0.51 9 0.06 > 12 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 5 1 25 28 30 31 rings 6 15 23 24 26 27 29 rings 6 7 10 17 19 21 22 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 87 > 0325188D00000003 > 90.6925 > 40.597 > 11421498 54 16701201766156528453 12156800 1 16692138715395321872 12539773 59 16812359935299041137 13773456 73 8430322372738268847 14114206 34 17316791796577567661 15721738 202 17986975101091552603 19026451 147 18335692875687768503 20567600 347 18115864285777749777 20600515 1 17760047793440222457 20764821 26 17751670773240596000 238 59 18193013705373770212 35225 105 16522422481377146732 4409770 3 17393080574027850836 > 634.82 8.09 4.72 3.92 14.71 2.34 -3.56 -4.28 1.76 -1.84 3.01 -3.24 -0.76 -1.07 > 1325.776 > 359.8 > 2 5 10 $$$$