6537446 -OEChem-05042409093D 63 67 0 1 0 0 0 0 0999 V2000 -0.8992 -1.2243 0.4653 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.2211 -3.5182 -0.0417 S 0 0 0 0 0 0 0 0 0 0 0 0 7.7203 -1.0055 2.3366 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9339 3.3186 -0.5294 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 1.5780 -2.9227 O 0 5 0 0 0 0 0 0 0 0 0 0 2.2157 2.8578 -1.1016 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1597 0.7020 2.5219 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8222 2.4398 0.5643 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0106 -0.8097 -0.7682 N 0 3 0 0 0 0 0 0 0 0 0 0 0.0088 1.2172 -0.0335 N 0 0 0 0 0 0 0 0 0 0 0 0 8.4707 0.3343 0.6230 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0030 1.0128 0.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1724 1.1499 0.1418 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6464 -1.4912 -0.5716 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6383 -2.0599 0.5365 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5231 -3.5379 -1.4167 N 0 0 0 0 0 0 0 0 0 0 0 0 6.2451 -0.5812 0.5025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2722 0.6685 -0.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9416 -1.6068 0.5413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1545 -1.3534 -1.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5993 0.7960 0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2677 -1.4651 1.2888 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4739 -1.2178 -0.8746 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 -0.9453 -1.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5387 -0.4565 1.2525 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5255 -0.4420 -0.7514 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8423 -1.5607 0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0727 0.8325 -0.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5426 0.4437 1.0619 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7180 1.4473 1.0489 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8524 2.2537 0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 1.8630 -1.6972 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0842 0.6876 1.3038 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2964 0.2660 0.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5220 -1.1378 0.1549 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6048 -2.7930 -0.7520 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8265 3.3376 0.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4822 1.0324 0.2095 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3072 1.2165 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7012 -2.6490 0.3074 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1793 -1.1545 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1690 -0.7774 -2.5677 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9308 -2.4016 -1.8636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4332 1.2903 1.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2507 1.4754 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6914 -2.4647 1.4540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0814 -1.0540 2.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1703 -0.6325 -1.4872 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9396 -2.2066 -0.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8297 -0.4413 -2.4778 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5812 -2.0072 -1.7715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 -1.7886 0.9702 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8182 -2.4799 -0.5631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0713 0.4903 1.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3799 0.4925 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3113 0.7848 -0.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 1.9856 1.9974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1222 0.9362 -0.5046 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8887 3.3268 -0.9744 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7950 3.0725 0.5536 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5595 4.3462 0.4444 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4254 -4.5428 -1.5176 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3447 -3.1202 -1.8412 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 1 29 1 0 0 0 0 2 15 1 0 0 0 0 2 36 1 0 0 0 0 3 25 2 0 0 0 0 4 31 2 0 0 0 0 5 32 1 0 0 0 0 6 32 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 37 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 9 20 1 0 0 0 0 9 24 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 10 31 1 0 0 0 0 11 25 1 0 0 0 0 11 55 1 0 0 0 0 11 56 1 0 0 0 0 12 30 1 0 0 0 0 12 33 1 0 0 0 0 12 58 1 0 0 0 0 13 34 2 0 0 0 0 14 35 1 0 0 0 0 14 36 2 0 0 0 0 15 35 2 0 0 0 0 16 36 1 0 0 0 0 16 62 1 0 0 0 0 16 63 1 0 0 0 0 17 21 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 25 1 0 0 0 0 18 21 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 22 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 32 1 0 0 0 0 29 30 1 0 0 0 0 29 54 1 0 0 0 0 30 31 1 0 0 0 0 30 57 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 0 0 0 0 37 59 1 0 0 0 0 37 60 1 0 0 0 0 37 61 1 0 0 0 0 M CHG 2 5 -1 9 1 M END > 6537446 > 1.2 > 1 6 14 12 8 16 17 2 10 15 18 5 4 11 9 7 3 13 > 39 1 -0.45 10 -0.39 11 -0.8 12 -0.65 13 -0.51 14 -0.57 15 -0.51 16 -0.88 17 0.06 18 0.5 19 0.5 2 0.18 20 0.5 24 0.64 25 0.57 26 -0.28 27 0.37 28 -0.14 29 0.44 3 -0.57 30 0.28 31 0.58 32 1.05 33 0.63 34 0.54 35 0.43 36 0.46 37 0.28 4 -0.57 5 -0.9 55 0.37 56 0.37 58 0.37 6 -0.9 62 0.4 63 0.4 7 -0.57 8 -0.22 9 -1.01 > 10.8 > 17 1 11 donor 1 12 donor 1 13 acceptor 1 16 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 cation 3 14 15 35 cation 3 14 16 36 cation 3 5 6 32 anion 4 10 29 30 31 rings 5 2 14 15 35 36 rings 6 1 10 26 27 28 29 rings 8 9 17 18 19 20 21 22 23 rings > 37 > 2 > 0 > 1 > 0 > 0 > 1 > 12 > 0063C0E600000001 > 108.6168 > 86.829 > 10391435 84 18131347493019951251 10674148 151 8214145149533388038 11135926 11 18261950744227099983 13782708 43 17702117884822233374 13811026 1 18272649056182708253 14068700 675 18334012796077038972 14394314 77 18336547123250415209 14461889 52 17989204846200985826 14856354 85 10087628313616358673 15183329 4 17676206887863894247 19304152 47 11527681803960634143 20028762 73 18413394241347083526 21130935 74 17917436376502941870 21223535 225 16805597033172534509 22149856 69 17346337997820614627 24771293 8 18335142007830772268 249057 3 18334581209972639837 32027 91 17484824622871071087 397830 11 17775000211016405458 4098825 35 7997978972641507816 4149490 64 18043256936796268595 4280585 95 18409165528690539313 4339292 15 15936961931324682722 439807 62 18264494061125936999 4403749 210 17988916769547830799 4625314 4 18341898455285857768 474113 269 17459170942378878474 49967989 163 18189356699767839782 6376802 137 17846226591755211363 6703917 75 10591751121464258521 99344 41 18410291384936072322 > 694.08 22.96 3.57 1.7 2.36 0.07 -0.18 -10.17 4.51 -8.47 -0.96 1.6 0.16 -2.48 > 1471.435 > 391.3 > 2 5 10 $$$$