60193739 -OEChem-04232413453D 82 86 0 1 0 0 0 0 0999 V2000 -8.2600 0.7199 -1.8599 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.3881 2.3479 -0.7121 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.3441 1.5657 -2.4447 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1349 0.0980 1.3711 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5598 1.1652 -2.2577 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5630 0.6160 -1.6974 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8188 -2.0647 2.6971 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7713 -0.8566 -1.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 -1.2970 -1.5638 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3022 -0.2816 2.7840 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2827 -0.1150 1.5155 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0168 -1.9521 0.7092 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7557 -1.1990 1.8504 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8759 -2.0396 -0.5811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5336 -0.6243 -2.0740 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.1233 -1.0300 3.0922 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3703 -3.3751 1.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1194 -0.1949 -1.1938 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7841 0.0990 -1.6802 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9366 0.5744 -0.3766 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2333 0.6675 2.0810 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1829 -0.1061 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 1.8414 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1006 -1.2770 -0.9778 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7066 1.9017 1.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1487 0.6718 -1.5502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3959 -0.5930 -3.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4445 -2.2856 -2.5431 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3744 0.1611 0.4808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9417 3.0253 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1510 -2.1977 -1.0626 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3132 3.1612 1.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 1.1797 2.9350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5060 -0.9241 2.3486 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4332 -0.7510 0.4073 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3210 -1.9122 -0.3536 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5490 4.2652 0.0784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7324 4.3330 1.2029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5242 -0.4347 0.9119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 0.5005 0.1017 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 -1.6857 1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3903 0.1849 -0.4920 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3244 -2.0014 0.5341 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9685 -1.0660 -0.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0788 1.1848 -1.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -1.4205 0.4507 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 -1.7706 2.1160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9057 -2.2292 -0.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5657 -2.8934 -1.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1934 -1.4668 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4061 -2.0049 3.4994 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4202 -0.5213 3.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9770 -3.4217 2.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9431 -3.8668 0.3417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5269 -3.9780 1.3175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0579 -0.0502 2.1669 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9257 0.9269 3.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9389 0.8154 -0.4859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7974 1.5562 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1617 0.2686 -3.9677 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3864 -0.5589 -4.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1074 -1.4963 -3.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -3.2057 -2.0161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6024 -1.9201 -3.1321 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 -2.4696 -3.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4773 1.0621 1.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5727 2.9922 -1.3081 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0715 -3.1059 -1.6505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6765 3.2383 2.7123 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5796 1.4349 3.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2134 1.5979 3.1230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8181 1.6141 2.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3526 -0.5494 0.9505 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1551 -2.6079 -0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8764 5.1774 -0.4116 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4217 5.2986 1.5913 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9064 1.4884 -1.4399 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9149 0.7984 1.2667 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7298 1.4825 -0.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6738 -2.4682 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7754 -2.9754 0.7010 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9195 -1.3317 -0.7291 H 0 0 0 0 0 0 0 0 0 0 0 0 1 45 1 0 0 0 0 2 45 1 0 0 0 0 3 45 1 0 0 0 0 4 13 1 0 0 0 0 4 21 1 0 0 0 0 5 19 2 0 0 0 0 6 26 1 0 0 0 0 6 77 1 0 0 0 0 7 34 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 9 18 1 0 0 0 0 9 24 1 0 0 0 0 9 28 1 0 0 0 0 10 16 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 34 1 0 0 0 0 11 39 1 0 0 0 0 11 78 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 17 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 47 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 17 55 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 21 25 1 0 0 0 0 21 56 1 0 0 0 0 21 57 1 0 0 0 0 22 24 1 0 0 0 0 22 29 2 0 0 0 0 23 25 1 0 0 0 0 23 30 2 0 0 0 0 24 31 2 0 0 0 0 25 32 2 0 0 0 0 26 58 1 0 0 0 0 26 59 1 0 0 0 0 27 60 1 0 0 0 0 27 61 1 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 37 1 0 0 0 0 30 67 1 0 0 0 0 31 36 1 0 0 0 0 31 68 1 0 0 0 0 32 38 1 0 0 0 0 32 69 1 0 0 0 0 33 70 1 0 0 0 0 33 71 1 0 0 0 0 33 72 1 0 0 0 0 35 36 2 0 0 0 0 35 73 1 0 0 0 0 36 74 1 0 0 0 0 37 38 2 0 0 0 0 37 75 1 0 0 0 0 38 76 1 0 0 0 0 39 40 1 0 0 0 0 39 41 2 0 0 0 0 40 42 2 0 0 0 0 40 79 1 0 0 0 0 41 43 1 0 0 0 0 41 80 1 0 0 0 0 42 44 1 0 0 0 0 42 45 1 0 0 0 0 43 44 2 0 0 0 0 43 81 1 0 0 0 0 44 82 1 0 0 0 0 M END > 60193739 > 1.2 > 5 45 65 14 67 60 25 50 18 24 36 70 66 11 2 22 15 62 48 71 43 21 72 54 51 61 3 26 59 33 20 69 30 49 55 34 46 31 16 17 6 1 4 29 28 23 13 64 10 27 12 9 44 19 38 8 68 57 53 7 37 39 40 56 35 58 63 52 32 42 41 73 47 > 55 1 -0.34 10 -0.66 11 -0.55 13 0.28 14 0.3 15 0.3 16 0.3 18 -0.24 19 0.71 2 -0.34 20 -0.05 21 0.42 23 0.05 24 -0.15 25 -0.14 26 0.28 28 0.26 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.15 33 0.3 34 0.69 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.12 4 -0.56 40 -0.15 41 -0.15 42 -0.14 43 -0.15 44 -0.15 45 1.16 5 -0.57 6 -0.68 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.57 73 0.15 74 0.15 75 0.15 76 0.15 77 0.4 78 0.37 79 0.15 8 -0.66 80 0.15 81 0.15 82 0.15 9 0.05 > 9.2 > 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 1 7 acceptor 1 9 cation 5 9 18 20 22 24 rings 6 22 24 29 31 35 36 rings 6 23 25 30 32 37 38 rings 6 39 40 41 42 43 44 rings > 45 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 03967BCB00000005 > 137.7899 > 55.912 > 10190108 129 10737287931204241106 10674148 151 15574720205859506082 11479125 193 17914040152430457921 11578080 2 18044101387395905540 11828532 37 18115601494357157339 12107698 1 18272370845503020825 12156800 1 17409332142091813616 12422481 6 15286178624724783277 12788726 201 14779534708357563820 13782708 43 18261970646562452282 13811026 1 18410293626871518696 14294032 229 15936963029374619726 14747281 78 18341334397800638809 14747282 305 15865747588651103962 15297060 5 17022626351143133097 15320295 40 18130783426438311154 15406563 185 17022903471144707981 16112460 7 16226342515890122239 19319366 153 17203609267863404463 22149856 69 14906805383092862899 25222932 49 14405188331345930170 508180 173 17603592932437020153 513532 50 18113897182229213227 6086070 43 18408322172458223899 6371009 1 17060624390925957289 77296 10 18267030637823050107 > 860.86 18.48 3.64 3.14 21.81 3.5 -0.38 -2.26 6.16 -5.28 0.09 3.19 -0.49 2.22 > 1865.58 > 471.9 > 2 5 10 $$$$