24789249 -OEChem-04252407003D 62 65 0 1 0 0 0 0 0999 V2000 0.2619 -2.9323 -2.3189 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9410 -1.4834 -0.9022 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.2558 -0.1176 0.7530 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1268 0.5311 -0.9885 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 0.7465 -0.9340 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5257 0.2544 1.2557 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2793 2.0317 0.6656 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2039 -0.1250 1.7332 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5956 1.2958 1.9176 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5496 -0.4347 1.2150 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6625 1.9245 0.3914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2920 0.7557 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6650 1.0228 1.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 3.1859 0.1894 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4786 -1.6019 0.2413 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3742 3.1544 -0.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6298 2.7325 -0.6905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3134 0.3654 2.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7289 0.5501 0.3862 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 -1.7348 -0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5118 -2.5380 0.1980 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 -0.5697 1.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8094 3.4748 -0.7477 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 1.5696 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3164 -2.8040 -1.5027 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4472 -3.6071 -0.6954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3032 -0.1303 1.2771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3496 -3.7401 -1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6774 -1.8767 1.6567 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8593 3.0544 -1.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5500 1.1494 -2.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0489 -0.9980 0.4790 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7297 1.8918 -2.3236 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4229 -2.7442 0.8588 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6088 -2.3050 0.2699 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3196 0.5808 -1.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3172 -0.5289 -0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1111 -0.7728 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 3.8899 -0.4119 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1371 3.7591 1.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1212 3.3347 -1.1739 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1087 4.0349 0.4716 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4633 3.0792 -0.0553 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0233 2.2069 1.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6617 -0.1853 3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0042 0.9161 3.3776 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5548 -1.0352 -0.5915 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3713 -2.4511 0.8569 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9217 4.3827 -0.1610 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4225 1.0015 -1.4763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2511 -4.3366 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6476 0.8888 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2988 -4.5726 -2.2412 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7582 -2.2351 2.1117 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7779 3.6322 -1.6087 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 0.2506 -2.8673 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5452 1.5664 -2.9626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0796 -3.7617 0.6957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1753 -2.9956 -0.3486 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9601 1.3038 -0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6528 -0.4423 -1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3758 0.7648 -2.4189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 37 1 0 0 0 0 3 37 1 0 0 0 0 4 37 1 0 0 0 0 5 19 1 0 0 0 0 5 36 1 0 0 0 0 6 19 2 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 13 2 0 0 0 0 9 13 1 0 0 0 0 9 18 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 10 38 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 19 1 0 0 0 0 14 17 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 20 2 0 0 0 0 15 21 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 23 2 0 0 0 0 17 24 1 0 0 0 0 18 22 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 20 25 1 0 0 0 0 20 47 1 0 0 0 0 21 26 2 0 0 0 0 21 48 1 0 0 0 0 22 27 2 0 0 0 0 22 29 1 0 0 0 0 23 30 1 0 0 0 0 23 49 1 0 0 0 0 24 31 2 0 0 0 0 24 50 1 0 0 0 0 25 28 2 0 0 0 0 26 28 1 0 0 0 0 26 51 1 0 0 0 0 27 32 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 34 2 0 0 0 0 29 54 1 0 0 0 0 30 33 2 0 0 0 0 30 55 1 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 35 2 0 0 0 0 32 37 1 0 0 0 0 33 57 1 0 0 0 0 34 35 1 0 0 0 0 34 58 1 0 0 0 0 35 59 1 0 0 0 0 36 60 1 0 0 0 0 36 61 1 0 0 0 0 36 62 1 0 0 0 0 M END > 24789249 > 1.2 > 1 64 119 122 155 159 110 46 116 134 161 135 158 17 108 133 50 118 59 143 139 123 132 140 113 106 130 107 162 95 94 77 83 14 111 27 100 147 35 90 72 2 36 69 124 55 22 105 114 38 109 160 153 144 74 78 66 85 92 126 97 152 137 141 9 93 70 20 89 142 131 51 84 29 157 60 125 57 82 34 33 146 53 129 151 8 127 12 68 136 87 19 21 80 47 101 42 102 103 71 75 91 3 81 149 37 86 16 58 117 148 73 98 45 15 54 99 10 62 26 128 138 49 156 150 18 63 56 32 104 79 4 154 61 52 76 43 88 121 11 65 30 24 41 96 48 67 6 23 145 40 5 44 112 7 115 120 13 31 25 39 28 > 51 1 -0.19 10 0.53 11 -0.04 12 -0.12 13 0.55 14 0.51 15 -0.14 16 0.14 17 -0.14 18 0.51 19 0.71 2 -0.34 20 -0.15 21 -0.15 22 -0.14 23 -0.15 24 -0.15 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 -0.15 36 0.28 37 1.16 4 -0.34 44 0.4 47 0.15 48 0.15 49 0.15 5 -0.43 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 7 -0.52 8 -0.7 9 -0.82 > 9.4 > 7 1 6 acceptor 1 9 donor 4 7 8 9 13 cation 6 15 20 21 25 26 28 rings 6 17 23 24 30 31 33 rings 6 22 27 29 32 34 35 rings 6 7 8 10 11 12 13 rings > 37 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 017A410100000001 > 102.643 > 35.522 > 11513181 2 17058954172470742127 11578080 2 17971496017339169636 11828532 37 17604150445679107283 12107698 1 17968083257711245296 12156800 1 17387718028043047421 12788726 201 17967807241305808265 131258 38 16340858919623520271 13383661 66 17631728412799875582 13402501 40 18334852818754895463 14251757 17 18193829341465125691 14659021 117 16180731066745249726 15406563 42 17603875498514154998 15975801 100 16519625997910862910 19315092 285 15764085845962229933 20600515 1 16878228670415607719 20764821 26 18119812404436509794 20775438 99 17907268006388818551 21285901 2 18334010580031656515 23559900 14 18270116966835370769 35225 105 16552843769305463175 469060 322 18127665309739874798 59755656 215 18334859424477880786 > 705.67 10.82 4.66 2.23 1.21 0.41 -0.07 1.87 -1.44 -1.18 -2.19 0.79 0.09 2.27 > 1534.389 > 384.4 > 2 5 10 $$$$