41093023 -OEChem-03282405353D 60 64 0 1 0 0 0 0 0999 V2000 -3.7503 1.0841 -0.9691 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5493 2.2614 -0.6582 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7273 1.1570 -2.0031 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5605 -0.6398 2.1671 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2523 -3.0129 -1.7664 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3597 -1.6286 -0.7318 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7944 -0.2073 -1.3250 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0750 -2.0060 0.3390 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7732 -1.4292 -0.9847 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0614 1.5950 -2.2592 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0520 -1.4549 1.5740 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1959 -1.5572 -1.5410 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0175 -0.3609 -0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0357 -2.5044 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3909 -1.8258 -0.6522 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9835 -0.6333 0.1979 C 0 0 1 0 0 0 0 0 0 0 0 0 4.9473 0.8522 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0080 0.5156 0.5053 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6509 1.2703 -0.7443 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7984 -1.0714 1.0465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5614 1.9312 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6418 -2.2424 -0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8358 -0.2385 0.4507 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8761 -2.6563 0.8286 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5860 0.8180 1.7382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5774 2.1231 -1.0835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3138 1.0775 -2.0642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2418 -0.6904 1.6291 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6540 -1.8453 0.4394 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 0.3660 2.9166 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 2.3858 1.2000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8199 -0.3882 2.8621 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3565 2.7495 -0.8091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1001 3.0142 1.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1364 3.1921 0.4984 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3157 -1.7969 -2.6043 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1368 -1.6433 -1.3105 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8253 -0.1460 0.5623 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8139 0.2951 -0.8523 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6187 -2.5720 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0784 -3.5132 -1.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9214 -1.9822 -1.5991 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0235 -2.1898 0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 -0.9460 0.6689 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7739 1.1185 -0.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 1.4205 0.8294 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3988 -1.4290 -1.7842 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4127 -0.4263 -0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7812 -3.6456 0.3681 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9623 -2.7822 1.9121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4949 1.4087 1.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8508 0.6246 -2.8861 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5637 1.5913 -3.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0559 2.2571 1.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3118 -1.7329 2.4825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4412 0.6025 3.8767 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3670 -0.7334 3.7879 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3934 2.8902 -1.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9053 3.3657 2.4987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8028 3.6808 0.7451 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 4 20 2 0 0 0 0 5 22 2 0 0 0 0 6 29 2 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 24 1 0 0 0 0 9 16 1 0 0 0 0 9 22 1 0 0 0 0 9 47 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 53 1 0 0 0 0 11 28 1 0 0 0 0 11 29 1 0 0 0 0 11 55 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 20 1 0 0 0 0 16 44 1 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 17 46 1 0 0 0 0 18 23 1 0 0 0 0 18 25 2 0 0 0 0 19 21 1 0 0 0 0 19 27 2 0 0 0 0 21 26 1 0 0 0 0 21 31 2 0 0 0 0 23 28 2 0 0 0 0 23 48 1 0 0 0 0 24 29 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 30 1 0 0 0 0 25 51 1 0 0 0 0 26 33 2 0 0 0 0 27 52 1 0 0 0 0 28 32 1 0 0 0 0 30 32 2 0 0 0 0 30 56 1 0 0 0 0 31 34 1 0 0 0 0 31 54 1 0 0 0 0 32 57 1 0 0 0 0 33 35 1 0 0 0 0 33 58 1 0 0 0 0 34 35 2 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 M END > 41093023 > 1.6 > 1 17 102 80 47 127 98 99 101 84 95 126 44 54 118 106 124 79 116 91 86 22 63 110 78 88 24 27 92 97 93 29 81 53 112 39 82 56 114 64 38 100 107 52 59 103 13 60 21 51 62 43 121 115 19 73 105 68 40 57 83 125 10 122 108 89 85 20 72 32 66 14 41 71 31 35 12 69 128 23 49 2 130 77 46 109 75 16 50 96 45 26 117 65 36 104 33 90 25 3 34 42 113 7 15 37 11 55 87 18 76 94 123 58 129 6 48 9 70 61 30 111 4 74 8 119 67 120 5 28 > 44 1 1.45 10 0.03 11 -0.55 12 0.36 13 0.36 16 0.36 17 0.18 18 -0.01 19 -0.18 2 -0.65 20 0.57 22 0.69 23 -0.15 24 0.36 25 -0.15 26 -0.15 27 -0.3 28 0.12 29 0.57 3 -0.65 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.57 47 0.37 48 0.15 5 -0.57 51 0.15 52 0.15 53 0.27 54 0.15 55 0.37 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.85 8 -0.42 9 -0.73 > 9.6 > 14 1 10 cation 1 10 donor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 9 donor 5 10 19 21 26 27 rings 5 7 12 13 14 15 rings 5 8 9 16 20 22 rings 6 18 23 25 28 30 32 rings 6 21 26 31 33 34 35 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 8 > 0273079F00000001 > 62.782 > 71.159 > 11513181 2 17983874293301171694 12166972 35 18409165506783173118 12422481 6 18041270089484175040 12467345 10 18343577473554765391 13402501 40 17967532363324705556 14068700 675 18339360756811080876 14251757 17 17530972328167954936 15721738 202 18272087245076531243 17349148 13 18059864986275607475 17357779 13 18193287303886654544 17909252 39 18342733039992130289 17921350 177 15792276198563656516 20691752 17 16805597024076333493 20764821 26 17749400234521358673 20775438 99 18050264149701085103 23559900 14 17095526235850011021 238 59 18189617322455593523 354706 35 18042974370159029020 463206 1 18338515352042855935 508706 21 17675928690168328161 513532 50 18337659919222411968 5326457 24 18130790040456104391 6669772 16 17128434730217055776 > 669.88 12.23 3.6 2.37 10.14 0.42 -0.93 -5.01 4.06 -1.92 0.47 0.81 0.22 -0.56 > 1453.056 > 367.7 > 2 5 10 $$$$