77982 -OEChem-03282415363D 25 24 0 1 0 0 0 0 0999 V2000 -3.2471 -0.2843 0.1071 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4027 1.9336 0.8196 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1584 -1.2639 -0.8014 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7015 0.1107 0.3628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1720 -1.3128 1.1012 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4685 -0.0278 -0.8603 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1945 -1.2104 -1.2175 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 1.1009 -0.4326 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9530 -0.8893 1.2853 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1751 -0.2934 0.2465 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4593 0.9769 -0.2378 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6194 -0.0632 0.7126 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9670 0.6901 -0.7108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4909 0.5330 -0.3747 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 1.4255 -1.0786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6247 -0.7312 1.0890 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6447 0.6094 1.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9665 0.0121 -1.5696 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4544 1.6266 -1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0266 2.7331 0.4702 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 -2.0571 -0.4713 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2210 1.5517 -0.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0407 -1.1365 1.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0224 -1.6274 -1.5382 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8517 1.1533 -0.5786 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 2 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 10 1 0 0 0 0 3 21 1 0 0 0 0 4 13 1 0 0 0 0 5 12 1 0 0 0 0 5 23 1 0 0 0 0 6 14 2 0 0 0 0 7 24 1 0 0 0 0 8 25 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 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 19 1 0 0 0 0 14 22 1 0 0 0 0 M END > 77982 > 0.6 > 2 52 79 68 7 36 21 57 17 61 5 50 11 63 65 20 33 40 46 45 34 82 71 56 44 1 66 23 69 27 8 58 73 75 15 80 54 72 43 53 6 49 39 9 3 32 24 81 55 28 22 19 31 25 70 26 47 14 48 37 59 41 77 4 74 38 35 62 30 29 67 13 12 42 10 60 76 51 64 18 16 78 > 20 1 1.51 10 0.28 11 0.28 12 0.34 13 0.28 14 0.45 2 -0.68 20 0.4 21 0.4 22 0.06 23 0.4 24 0.5 25 0.5 3 -0.68 4 -0.55 5 -0.68 6 -0.57 7 -0.77 8 -0.77 9 -0.7 > 6 > 11 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 4 1 7 8 9 anion > 14 > 3 > 0 > 0 > 0 > 0 > 1 > 8 > 0001309E00000002 > -12.4658 > 55.878 > 10219947 1 18131632291937293628 11062470 55 16443347572149770756 11132069 177 18131340925729969614 11543360 7 16588027934914013582 12251169 10 17775012314598131787 124424 183 18337663140616662581 12932764 1 18341886420238855201 13705890 14 16805321098086281042 13760787 19 17968096404157459547 14123238 8 14996289132053810509 14252887 29 18130515184118591274 14993402 34 18272649073436385246 15375462 189 18410572907141189754 18186145 218 17561360703497838698 18511873 20 11384114124887048780 190213 19 16702016491393109260 19107657 47 12823296779882254715 200 152 18187365411553052912 20281407 28 18334852818501817905 20281475 54 18114175341570350979 20645477 70 18339072675568391023 20871999 31 16371000854315446515 21028194 46 10159691408926766853 21256008 23 18343591754072812017 22485316 2 18408035212818779608 23402539 116 13767919152592229438 23557571 272 15791728629099047151 23559900 14 17458338612049738922 6430166 295 11887679446222033986 > 245.01 7.95 1.36 1.07 1.14 0.15 0 -1.43 0.29 0.14 -0.15 0.16 -0.2 -0.09 > 456.918 > 153.1 > 2 5 10 $$$$