2797288 -OEChem-09202600383D 45 46 0 0 0 0 0 0 0999 V2000 -0.2154 3.9070 1.9707 S 0 0 0 0 0 0 0 0 0 0 0 0 3.6290 1.9352 -0.4311 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0473 -3.2185 2.2960 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3951 1.3804 0.9562 N 0 0 0 0 0 0 0 0 0 0 0 0 1.3806 1.8897 -1.0050 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 2.8772 -0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4726 -0.8825 -1.4707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8033 1.0907 1.4570 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9021 0.3807 -2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5334 -1.5044 -0.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3621 0.8896 1.9192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1179 0.3589 0.1754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6974 1.4845 -1.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6065 -2.4617 -0.8784 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5931 -1.1231 0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9234 0.9894 -1.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6029 -0.9483 0.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7391 -3.0379 0.0498 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7259 -1.6992 1.8026 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1445 2.6547 0.9105 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7991 -2.6567 1.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2140 0.3130 -2.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8933 -1.6247 -0.9653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6988 -0.9940 -2.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 -0.6600 -0.9808 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7045 -1.6157 -2.2536 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0173 2.1584 1.3225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4862 0.7486 2.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9633 0.1519 -2.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6005 0.7602 -2.8706 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2066 1.3698 2.8898 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1549 -0.1780 2.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5488 -2.7649 -1.9204 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3135 -0.3835 1.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0776 0.7194 0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5477 2.0080 -1.1028 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 -1.4513 1.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6314 1.5296 -1.5868 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0204 -3.7813 -0.2842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7768 -1.3979 2.8453 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4996 3.7771 -0.2402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0624 0.8039 -3.1952 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2696 -2.6430 -0.9311 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9245 -1.5209 -3.1167 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6228 -3.8543 1.8371 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 13 2 0 0 0 0 3 21 1 0 0 0 0 3 45 1 0 0 0 0 4 11 1 0 0 0 0 4 20 1 0 0 0 0 4 35 1 0 0 0 0 5 6 1 0 0 0 0 5 13 1 0 0 0 0 5 38 1 0 0 0 0 6 20 1 0 0 0 0 6 41 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 14 18 1 0 0 0 0 14 33 1 0 0 0 0 15 19 2 0 0 0 0 15 34 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 23 2 0 0 0 0 17 37 1 0 0 0 0 18 21 2 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 40 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > 2797288 > 1.2 > 1 109 49 150 64 35 62 47 122 146 138 153 26 120 65 71 111 135 6 29 130 93 74 145 119 48 7 76 22 91 101 84 16 129 17 46 104 69 140 37 30 142 117 15 14 108 136 41 85 86 60 5 131 110 147 94 152 11 79 32 82 77 133 151 12 44 27 114 78 42 97 98 132 51 66 81 39 148 80 143 116 9 105 68 107 106 126 2 102 92 21 100 57 139 23 38 88 70 59 149 75 52 141 8 34 25 118 125 96 134 144 20 121 95 89 87 53 115 90 10 123 56 99 58 67 137 72 112 43 50 124 24 3 73 103 63 83 55 4 28 18 61 128 45 13 40 19 36 54 127 31 33 154 113 > 37 1 -0.38 10 -0.14 11 0.3 12 -0.14 13 0.57 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.5 21 0.08 22 -0.15 23 -0.15 24 -0.15 3 -0.53 33 0.15 34 0.15 35 0.37 36 0.15 37 0.15 38 0.37 39 0.15 4 -0.73 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.43 6 -0.43 7 0.14 8 0.14 9 0.06 > 10 > 8 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 1 6 donor 6 10 14 15 18 19 21 rings 6 12 16 17 22 23 24 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 002AAEE800000001 > 50.1187 > 42.183 > 11427363 43 17032439303690639043 12156800 1 14897431191212776882 12539773 59 17555201071760549953 12553582 1 18272089340708965041 12596599 1 18129955480770231415 12788726 201 17840017443187030177 19026451 147 17915719050692670231 238 59 18189329229182303623 35225 105 17398723262826089143 3524813 1 17686922904028533811 4409770 3 15967916897258522985 463206 1 18412829109623407433 > 471.08 6.71 4.33 2.48 3.11 2.23 -0.06 -2.04 3.92 -1.22 -2.23 0.26 -0.41 -1.85 > 968.404 > 271 > 2 5 10 $$$$