58797188 -OEChem-05082402143D 60 62 0 1 0 0 0 0 0999 V2000 3.4232 -1.7674 -0.6309 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1419 2.5003 1.3686 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.2399 -1.3203 1.2752 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0551 -3.9168 -0.0889 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2566 0.8146 1.3842 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0161 2.5928 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3363 -3.4639 1.9835 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1628 -1.9456 1.9709 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3247 -4.1184 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2289 2.9914 1.5198 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1758 0.0164 0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6235 2.7436 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 2.0711 0.9114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0447 0.4311 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9232 1.7686 -0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7532 1.8189 -0.3585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0223 3.1378 2.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9967 -0.4216 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7759 2.2202 -1.6113 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1981 -4.1767 -1.5227 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9828 -4.7775 0.4815 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5627 0.4374 -0.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9902 2.3434 -0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8360 0.0561 -1.7833 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7252 1.3786 -2.1984 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6094 -0.4196 -0.6652 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0369 1.4864 -1.0734 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 0.1050 -1.0398 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5357 -2.5856 -0.9901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2975 -3.7039 2.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5714 -3.9066 2.6309 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1984 -1.6930 1.5139 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1344 -1.5820 3.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5606 -5.1866 0.6941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1446 -3.6814 0.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3351 4.0097 1.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4895 3.0533 2.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9060 3.7958 -0.1316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8381 2.5531 -0.7343 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1673 -1.7185 1.3757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0454 2.7537 2.2721 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0534 4.2273 2.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6882 2.9139 3.3658 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1038 -1.4620 -0.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7092 3.2510 -1.9542 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9310 -3.4940 -1.9672 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5143 -5.2061 -1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7495 -3.9963 -2.0428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1948 -4.5209 1.5237 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -4.6397 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7179 -5.8399 0.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6003 0.0189 -0.0396 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1535 3.4173 -0.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5711 -0.5997 -2.2397 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3761 1.7593 -2.9801 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0000 1.8959 -1.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7014 -0.5025 -1.3161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2108 -3.6279 -0.9082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3717 -2.4558 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8334 -2.4249 -2.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 1 29 1 0 0 0 0 2 10 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 40 1 0 0 0 0 4 9 1 0 0 0 0 4 20 1 0 0 0 0 4 21 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 13 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 13 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 12 16 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 14 15 1 0 0 0 0 14 18 2 0 0 0 0 15 19 2 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 24 1 0 0 0 0 18 44 1 0 0 0 0 19 25 1 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 21 49 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 23 27 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 56 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 29 60 1 0 0 0 0 M END > 58797188 > 1.4 > 1 52 76 24 6 92 39 88 81 82 33 78 25 22 29 71 60 34 19 11 65 74 54 69 27 3 55 67 61 18 90 7 80 75 49 77 84 93 40 64 31 37 79 28 58 14 12 20 16 2 59 23 8 66 91 56 85 4 87 45 50 44 41 10 53 73 26 30 13 62 42 72 63 57 32 21 68 48 70 51 17 38 35 9 36 47 43 46 15 5 89 83 86 > 36 1 -0.36 10 0.41 11 0.41 12 0.41 13 0.48 15 0.31 16 -0.14 17 0.27 18 -0.15 19 -0.15 2 -0.81 20 0.27 21 0.27 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.28 3 -0.87 4 -0.81 40 0.4 44 0.15 45 0.15 5 -0.62 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.62 8 0.37 9 0.27 > 10 > 9 1 1 acceptor 1 2 cation 1 3 donor 1 4 cation 3 3 5 11 cation 3 5 6 13 cation 6 14 15 18 19 24 25 rings 6 16 22 23 26 27 28 rings 6 5 6 11 13 14 15 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 03812C8400000001 > 95.417 > 45.848 > 107951 10 17530965808650108563 10871710 139 16174825589717650203 13122387 1 18339660953197144730 15448158 6 17767998641362447250 19026451 147 17907280071416767423 20764821 26 18124907614661394618 20775438 99 17698127958613853519 21344244 181 18125993004869302879 23559900 14 18337669849108412632 26353 1 16890885372322581079 3027735 51 17976541607100027780 3298306 158 18335413539557441351 354706 35 18341612642138997318 3729539 64 18411418397713808311 44344687 77 18342462505220717591 463206 1 18200589190307774967 469060 322 16901295556487360381 5081480 168 13552841411372652744 57527585 103 17686097956949299251 6376802 137 17630602328773505994 6608658 132 16319500437960747319 66674814 147 18191308178651348734 6669772 16 18055607720297418697 > 566.03 9.42 6.33 2.07 3.73 8.14 -0.49 -3.8 7.15 0.9 -1.57 -1.17 -0.32 2.29 > 1189.745 > 320.3 > 2 5 10 $$$$