25953700 -OEChem-05082410413D 46 49 0 0 0 0 0 0 0999 V2000 -4.5819 0.9009 1.0309 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 0.8114 0.6836 O 0 0 0 0 0 0 0 0 0 0 0 0 6.7337 -2.6260 -0.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7270 1.1986 -2.6841 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.4819 1.6346 -2.6704 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0505 -0.7418 -0.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9410 -1.1814 -0.3496 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1456 0.4028 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4741 -0.0624 0.1531 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1021 1.6660 0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0620 1.5791 0.5715 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4846 1.1903 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 0.8582 0.4232 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3332 -0.0130 -1.2135 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8178 -0.2629 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2842 -1.3105 -0.0277 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3317 2.9710 0.7842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7371 2.9147 0.6275 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4980 1.5523 0.2988 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2885 -0.5367 0.4033 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1627 -0.2496 1.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1287 -2.3817 -0.3920 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6897 -0.5430 0.1354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6956 0.8518 0.1551 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4861 -1.2372 0.2594 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9768 -1.3218 0.7586 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4685 -2.3751 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5335 1.0401 -2.3002 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9382 -1.2731 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8917 -3.4557 -0.1536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9881 1.5367 1.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7024 -0.9709 -1.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 -0.1940 -1.0185 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2822 3.8572 0.8648 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4146 3.7545 0.5645 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5355 2.6384 0.3104 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3714 -1.1129 0.4966 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5664 0.5693 1.7199 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7421 -3.2095 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6222 1.4118 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4336 -2.3223 0.2492 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0208 -1.3311 1.0606 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1167 -3.2004 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 -4.4994 -0.1323 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5825 -3.2838 0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3820 -3.2580 -1.1114 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 3 29 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 5 28 2 0 0 0 0 6 29 2 0 0 0 0 7 9 2 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 8 14 1 0 0 0 0 10 12 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 18 2 0 0 0 0 12 31 1 0 0 0 0 13 19 2 0 0 0 0 13 20 1 0 0 0 0 14 28 1 0 0 0 0 14 32 1 0 0 0 0 14 33 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 24 1 0 0 0 0 19 36 1 0 0 0 0 20 25 2 0 0 0 0 20 37 1 0 0 0 0 21 26 1 0 0 0 0 21 38 1 0 0 0 0 22 27 1 0 0 0 0 22 39 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 26 27 2 0 0 0 0 26 42 1 0 0 0 0 27 43 1 0 0 0 0 30 44 1 0 0 0 0 30 45 1 0 0 0 0 30 46 1 0 0 0 0 M CHG 1 4 -1 M END > 25953700 > 0.8 > 1 76 102 21 60 111 116 82 115 47 97 35 89 57 129 112 72 87 127 108 128 45 120 30 125 103 99 66 117 78 109 25 73 77 100 93 123 105 65 86 113 63 121 119 24 75 37 56 68 36 70 101 81 106 71 49 79 58 83 110 80 98 114 74 69 88 22 42 53 54 11 52 124 44 18 16 96 92 84 51 64 33 90 94 55 12 61 40 5 50 8 85 10 59 39 122 43 104 38 13 46 126 107 34 118 7 6 67 31 28 32 17 20 29 41 15 14 48 95 9 19 26 91 23 62 3 27 2 4 > 41 1 -0.08 10 0.09 11 0.09 12 -0.11 13 0.05 14 0.03 15 0.04 16 0.23 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.09 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.91 29 0.63 3 -0.43 30 0.28 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.9 6 -0.57 7 -0.57 8 -0.09 9 0.33 > 7 > 10 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 3 4 5 28 anion 5 1 7 9 15 16 rings 5 2 10 11 17 18 rings 6 13 19 20 23 24 25 rings 6 15 16 21 22 26 27 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 018C05A400000001 > 81.6021 > 50.875 > 10 15 16343704373663542953 10299344 5 18341336659940102587 10319688 67 14117516545486965119 11387372 6 18410575119662056519 11456790 92 17417264225375964475 12013929 27 17970632892713177774 12166972 35 18114185220686306428 12422481 6 16630532808102579149 12592606 108 18272086128453554003 13248334 5 18125157392970216472 13533116 47 18268992162572482001 13540713 5 15696288910615949825 13673619 4 18259701211607410557 13685833 64 18412545431001420073 13690498 29 18187639189832545597 13782708 43 18187074070450939891 14251764 30 18407757040761726916 14347424 109 17774720960548307696 14556957 393 15430324585497920327 14767858 380 14201392794317419045 15064986 96 16844455925032923214 15198563 99 16732971008586404423 15352257 5 18410576192817947634 16994733 274 9583249322936671807 18643901 69 18113339691258632087 19246450 95 17489312928372282513 19301679 30 17845664642544525556 19841028 212 18411419501779256682 20028762 73 18271527507906710674 2026 5 17969779688669484946 20554085 129 13686307876546144821 20642791 239 13118004422347229125 20691028 202 8718243730003748850 21130935 74 18128817624344427955 21267235 1 18343587330900075416 21307412 95 17603591854737566595 21344244 181 18260269663888952466 21365058 113 17676491674202544061 21403212 168 16128379259797273965 21424621 283 11527685085040808959 21987483 16 16554792057356909919 23522609 53 18125193568983826481 23559900 14 18267017457142964377 23569917 315 18189903201136117771 23569943 247 18339082583878926819 3004659 81 18260546732207565656 306946 40 14779563322801723710 34797466 226 17168145684862499260 406291 66 18337107853238962274 4073 2 18048877691201800817 4107672 100 17604142615536794213 4340502 62 13686311192145307445 437815 12 18187364350591122821 439807 62 18410014338149433810 46194498 28 17676765478821214500 465052 167 18202286939108180332 474113 269 18130775794719432007 5385378 56 14620532107325207053 54039377 194 18343025454957795910 5470011 282 18040159526567546462 5718773 13 18412544280604500794 5776283 40 11097867305924043623 6058803 2 15910485904694410381 6327066 14 8142076564341658608 6679774 75 17274836795404879094 6691757 9 15267333025057068125 7970288 3 18342173354457063978 9896288 288 17415852296750904048 > 586.91 23.71 3.07 1.46 5.78 0.8 1.46 24.71 -4.63 3.39 -0.23 -1.59 -0.82 0.36 > 1283.35 > 320.8 > 2 5 10 $$$$