52325798 -OEChem-03192402163D 46 47 0 1 0 0 0 0 0999 V2000 1.4640 0.3353 1.5938 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7483 0.9566 -0.3326 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8025 -0.9167 0.9850 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1369 0.7128 -0.5924 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 -1.5740 0.5200 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.0735 -0.5675 0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9818 -0.8534 -0.9058 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -0.4649 -0.1404 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5245 -2.5284 1.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1306 0.6594 0.7747 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0963 1.6003 0.4169 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2576 0.2241 0.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9472 0.0876 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0046 1.3143 -0.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9397 -2.1595 -1.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3611 1.3893 -0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1583 2.9118 1.1242 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9398 0.6073 -2.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5187 0.4394 -0.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6132 -0.8955 0.2452 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9893 -1.2193 0.1770 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6376 -0.0591 -0.1783 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7471 -2.2050 -0.3356 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2484 -1.5688 1.5407 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5433 0.2541 -0.7554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3180 -1.3218 -0.7492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7660 -1.9920 2.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7736 -3.2900 1.8420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4333 -3.0507 1.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 0.8978 1.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6623 -0.1186 -2.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7629 2.0379 -0.8895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -2.2515 -2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0251 -3.0030 -0.9380 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0169 -2.2488 -2.2109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5828 2.1911 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2100 1.8578 0.7976 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 2.8130 2.0490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1534 3.2710 1.3712 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6286 3.6798 0.5008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8058 0.1038 -2.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0437 0.0516 -2.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8601 1.6174 -2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7982 -1.5588 0.4970 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 -2.1781 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6728 0.1956 -0.3523 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 19 1 0 0 0 0 2 22 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 24 1 0 0 0 0 4 12 1 0 0 0 0 4 16 1 0 0 0 0 4 18 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 23 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 12 1 0 0 0 0 8 25 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 11 2 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 17 1 0 0 0 0 13 14 2 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 44 1 0 0 0 0 21 22 2 0 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 M END > 52325798 > 1.2 > 1 102 76 28 67 62 11 27 119 35 69 122 4 52 135 57 113 107 114 49 95 132 115 130 137 56 88 30 111 84 124 63 80 98 65 103 22 60 46 6 16 37 44 42 39 8 110 18 15 128 90 17 19 97 43 93 126 87 116 83 38 99 68 2 47 10 108 82 85 70 121 50 136 117 20 118 127 21 134 45 138 7 79 129 112 73 66 13 109 101 78 34 71 5 81 29 25 131 32 105 86 54 61 55 94 125 58 74 14 100 33 106 9 53 139 59 91 12 104 24 123 3 133 51 31 72 40 36 92 75 48 120 89 23 64 26 41 96 77 > 28 1 -0.57 10 -0.15 11 -0.14 12 0.57 13 -0.15 14 -0.15 15 0.14 16 0.48 17 0.14 18 0.3 19 -0.04 2 -0.28 20 -0.15 21 -0.15 22 -0.01 24 0.36 3 -0.9 30 0.15 31 0.15 32 0.15 4 -0.66 44 0.15 45 0.15 46 0.15 5 0.41 6 -0.14 7 -0.14 8 0.33 > 7 > 6 1 1 acceptor 1 2 acceptor 1 3 cation 1 3 donor 5 2 19 20 21 22 rings 6 6 7 10 11 13 14 rings > 22 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 031E6DA600000001 > 45.3528 > 30.446 > 10291535 26 16845301492904143993 10835480 77 18262235633992850828 10906281 52 16878523344702590348 11089746 13 18411134741041475952 11315181 36 18342738541676678020 11405975 8 18260834838539895624 11796584 16 18410016546512047962 12166972 35 18041279975786506517 13583140 156 18129663144306467330 13590594 115 17313105224748977428 14251732 17 18342742884099487726 14848160 23 16272206388590215438 15183329 4 18259981548881732026 15537594 2 16298384652456828298 15716309 27 10592044665483024748 15788980 27 18342460365414036382 17093844 174 18113617923988377360 17349148 13 14979960302308236250 17834072 8 18040151821058477006 17844677 252 18189909775775031136 18222031 100 16558755629033343192 19377110 9 10735879431144498636 19433438 38 17346882264739540533 19489759 90 18060137634878116968 21315759 148 12757153442005975992 21756936 100 18409173182385616889 23198884 109 18334290976829222479 23402539 116 18343863303501745716 23536379 177 18413106148046444816 23559900 14 18271234032026055648 3459 83 18187923907493993962 4073 2 17968382351060393058 4169191 19 17750240386608417724 4214541 1 18260551151312129530 4325135 7 9727630613989666106 5104073 3 17895477033367604440 5283173 99 18060417980384450504 531348 171 18130506353428811471 559249 180 18412260614777860890 59755656 520 17967812752344798443 6328613 192 18114190765478796004 633830 44 16081370821167464466 6913067 236 15841550743727855832 7226269 152 18342179916687142208 9965369 4 18337105666498357616 9981440 41 18271814493094158535 > 431.05 15.49 2.25 1.44 18.98 0.06 -0.24 1.85 -2.2 -3.4 0.62 -1.15 -0.29 -1.17 > 895.623 > 248.6 > 2 5 10 $$$$