49795520 -OEChem-05042411203D 58 61 0 1 0 0 0 0 0999 V2000 5.3266 -1.3037 -0.4447 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8539 -3.1750 0.2968 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5747 -2.1667 0.3175 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6958 1.1820 -0.1658 N 0 0 2 0 0 0 0 0 0 0 0 0 3.0164 -1.4405 -0.4488 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0527 0.6961 0.1853 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6305 1.7880 -0.7261 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2940 2.5025 -0.4806 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4059 0.8546 1.6497 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8473 1.3330 1.0173 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2223 -0.7785 -0.2697 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 1.9145 0.6891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9258 -2.8228 -0.8614 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3236 1.2684 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1057 3.1018 1.2899 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5819 1.8034 -0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1411 3.6475 0.9829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4821 -3.2773 -0.9745 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9968 3.0107 0.0693 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.1666 -1.4553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2550 3.5458 -0.2516 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6842 1.7123 -1.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0922 2.8997 -1.1617 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4938 -2.9259 0.3013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0674 -2.2168 1.3567 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2918 -3.3804 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4388 -1.9620 1.3621 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6632 -3.1257 -0.7432 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2367 -2.4164 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0939 -1.4352 1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7862 1.4802 -1.7672 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5231 2.3117 -0.3736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 3.2415 0.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8694 2.9921 -1.3631 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8148 0.2049 2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4515 0.5569 1.8044 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3513 1.8862 2.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2807 1.9470 1.8154 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6568 0.3485 1.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1503 -0.9336 -0.3009 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4461 -2.9295 -1.8189 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4601 -3.4175 -0.1121 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0011 0.3374 -0.6842 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7456 3.6194 1.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4394 4.5767 1.4641 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9902 -2.6430 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4517 -4.3213 -1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1396 0.2372 -1.9361 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5946 4.4727 0.2059 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3366 1.2091 -2.4699 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0631 3.3237 -1.4009 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4489 -1.8584 2.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8901 -3.9597 -1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8177 -1.4037 2.2113 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2811 -3.4866 -1.5609 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6758 -0.4238 1.4726 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1719 -1.3281 1.2677 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9624 -1.9820 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 18 1 0 0 0 0 2 24 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 40 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 33 1 0 0 0 0 8 34 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 12 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 18 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 16 1 0 0 0 0 14 43 1 0 0 0 0 15 17 2 0 0 0 0 15 44 1 0 0 0 0 16 19 1 0 0 0 0 16 20 2 0 0 0 0 17 19 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 21 2 0 0 0 0 20 22 1 0 0 0 0 20 48 1 0 0 0 0 21 23 1 0 0 0 0 21 49 1 0 0 0 0 22 23 2 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 25 52 1 0 0 0 0 26 28 2 0 0 0 0 26 53 1 0 0 0 0 27 29 2 0 0 0 0 27 54 1 0 0 0 0 28 29 1 0 0 0 0 28 55 1 0 0 0 0 30 56 1 0 0 0 0 30 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 49795520 > 1.4 > 1 10 55 149 31 53 79 88 63 136 108 137 42 126 140 29 41 128 50 80 144 15 134 141 8 91 25 110 71 113 122 36 48 130 131 7 118 114 40 92 9 124 60 76 66 33 23 133 102 84 146 95 54 101 94 135 138 26 20 121 148 142 75 57 30 96 106 85 143 86 72 70 125 58 45 56 64 81 119 107 22 112 145 111 38 27 6 104 18 103 77 5 28 139 44 59 82 52 83 17 61 120 12 24 127 99 3 93 74 132 19 4 98 11 47 123 73 87 49 65 37 89 147 62 34 68 39 16 35 21 105 13 51 90 78 150 14 109 115 2 46 69 116 129 67 100 43 97 32 117 > 38 1 -0.57 10 0.41 11 0.58 12 -0.14 13 0.3 14 -0.15 15 -0.15 17 -0.15 18 0.28 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.08 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.36 30 0.28 4 -0.69 40 0.37 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 6 0.26 8 0.21 > 9.8 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 4 4 6 7 8 rings 6 12 14 15 16 17 19 rings 6 16 19 20 21 22 23 rings 6 24 25 26 27 28 29 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7D1C000000001 > 103.0871 > 45.698 > 1100329 8 17832420904107134194 12156800 1 18045252451341725005 12422481 6 18191053178032159043 12553582 1 18050567649226845642 12788726 201 18189051069888827144 13402501 40 18410576231641295811 14114211 80 17837518575226447398 14251757 5 18118124903169628840 14363568 33 17036431015982577873 14725015 67 18192692643657404763 14790565 3 16825310528501700944 14931854 50 18052813646392093164 150020 26 17542527362590088803 15927050 60 18267576911330674997 15968369 153 18199728354787431831 20764821 26 18411416198205347135 20775438 99 17982703330539638815 21304303 94 18122052105527788549 22113638 7 17765717210331724326 23559900 14 18340761547383571560 238 59 17905612098980442578 27425 322 16950574241778968213 3027735 51 18412542145784026523 338550 245 18334303071246157772 373842 8 18049150082450105770 437795 51 18121218680826878317 463206 1 18053382102678573600 469060 322 16660655029232019743 5047190 48 17547845716991764248 508706 21 18408317804619356423 6376802 137 16696091000595177290 66674814 147 17906167348526876898 > 589.82 9.52 6.12 1.43 4.75 1.02 -0.13 -0.16 0.59 -3.99 0.29 -0.69 -0.17 2.12 > 1271.348 > 327.2 > 2 5 10 $$$$