50885845 -OEChem-04232403363D 47 50 0 0 0 0 0 0 0999 V2000 -0.1711 2.4062 -1.3030 S 0 0 0 0 0 0 0 0 0 0 0 0 0.6651 -1.1202 0.3254 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3293 -2.5194 2.4850 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8938 0.6348 -0.5634 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5728 0.9037 -4.6128 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9675 -2.1403 -1.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3883 -1.9711 0.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8851 -2.6747 1.2509 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9705 -1.6686 0.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4637 -1.4113 -2.2767 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -3.0133 -1.2644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9879 -0.5962 0.4204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9174 0.8707 -1.4083 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4404 -0.0324 -2.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2338 2.8229 -0.0107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0872 1.7455 0.2450 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9611 -3.5476 1.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 -3.7169 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4412 0.2023 -0.6296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4805 -0.3980 1.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3070 4.0175 0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0469 1.8704 1.2728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2657 4.1151 1.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1253 3.0567 2.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 1.1990 -0.3899 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4265 0.5986 1.9500 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8799 1.3971 0.9000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1285 0.4648 -3.6345 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8725 -1.4951 3.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0928 -2.0674 -0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1196 -2.5030 0.8598 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.0373 -3.0908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5070 -3.1559 -2.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -4.0994 1.9405 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3784 -4.3964 -0.2919 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 0.0590 -1.6384 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1327 -1.0119 2.5368 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6390 4.8478 0.5165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7224 1.0491 1.4947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3390 5.0309 2.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8645 3.1505 2.7989 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7393 1.8214 -1.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 0.7535 2.9544 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6160 2.1734 1.0868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7554 -0.5144 2.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9298 -1.6887 3.5223 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3248 -1.4950 4.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 15 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 8 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 4 16 1 0 0 0 0 5 28 3 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 8 1 0 0 0 0 8 17 2 0 0 0 0 9 12 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 14 2 0 0 0 0 10 32 1 0 0 0 0 11 18 2 0 0 0 0 11 33 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 16 1 0 0 0 0 15 21 2 0 0 0 0 16 22 2 0 0 0 0 17 18 1 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 25 1 0 0 0 0 19 36 1 0 0 0 0 20 26 2 0 0 0 0 20 37 1 0 0 0 0 21 23 1 0 0 0 0 21 38 1 0 0 0 0 22 24 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 M END > 50885845 > 0.8 > 1 119 101 130 18 72 95 60 106 139 31 117 85 137 134 73 143 91 17 59 24 135 112 58 75 90 136 76 97 29 71 48 99 120 74 103 56 127 38 70 36 110 32 34 142 108 66 93 67 102 145 92 122 96 133 87 40 128 115 83 118 98 124 19 49 81 144 148 13 10 138 86 43 33 12 65 77 42 69 147 114 80 45 63 35 111 51 79 64 53 150 104 30 100 20 15 61 47 11 129 39 68 57 126 116 107 23 27 78 44 2 37 46 50 131 94 149 82 55 41 88 28 123 21 125 5 3 25 132 109 121 22 6 113 89 26 4 54 146 8 14 16 62 52 9 105 141 7 84 140 > 42 1 -0.08 10 -0.18 11 -0.15 12 -0.14 13 0.33 14 0.11 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.49 29 0.28 3 -0.36 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.56 6 0.03 7 0.08 8 0.08 9 0.42 > 6 > 8 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 4 13 15 16 rings 6 12 19 20 25 26 27 rings 6 15 16 21 22 23 24 rings 6 6 7 8 11 17 18 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 030874D500000001 > 98.0639 > 40.675 > 10006869 2 18339351973429303291 1100329 8 18266738163867091385 11007060 377 16806426146934880192 11112662 9 18268718199345521289 11640471 11 15972375954079973723 12156800 1 17760137029875199296 12788726 201 18337953514280106162 13583140 156 17187292266784731845 13642711 20 12214615878735405797 14468879 13 17489299781092572876 14713325 29 18271231794770204338 20600515 1 17459743916311312038 21860390 5 16758307874657591309 23419403 2 17396945399721285799 25222932 49 14860974478329540873 35225 105 18262248728556429928 46194498 28 10514150816839899275 469060 322 16805594910756991674 57527306 92 17699530836856473901 6786 2 17982757189086261683 81228 2 17894348895424486930 > 578.96 6.05 5.36 3.56 9.99 1.23 -2.81 2.95 3.57 -6.8 2.57 -0.25 -0.15 -1.1 > 1259.945 > 315.3 > 2 5 10 $$$$