20923765 -OEChem-04232416073D 48 50 0 0 0 0 0 0 0999 V2000 9.3293 -1.1097 1.9934 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4736 -1.7869 -0.5908 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7153 -0.3209 0.3997 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5679 2.2090 0.5798 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 0.5657 -1.3518 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.5598 0.2426 -0.1898 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1463 -0.5510 -1.7479 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4659 0.4144 -0.9902 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1080 -0.4680 -1.3183 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3554 2.5767 -0.1613 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1861 0.7627 -1.6842 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 1.3932 -0.6600 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2458 0.7168 -0.6500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8800 0.3546 0.3143 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 0.2152 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4759 1.1353 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8102 -0.6633 0.1041 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6149 0.0535 -0.2859 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2448 1.4965 1.0274 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1053 -0.5392 0.6069 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5400 1.6206 1.5302 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4703 0.6028 1.3200 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8745 0.3382 -0.8131 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5040 -0.5911 0.9461 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5847 -3.0308 0.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0232 -0.0217 -0.1085 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6526 -0.9511 1.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9121 -0.6665 1.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5640 -3.9976 -0.4644 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3612 1.8327 -1.8306 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3708 0.2511 -2.6357 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3793 -0.6159 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6317 0.8803 -1.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5927 2.3332 1.2288 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8440 -1.3192 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3058 2.9204 -0.2528 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2765 3.1848 0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8264 2.5104 2.0837 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4795 0.7007 1.7094 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9758 0.8403 -1.7719 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5659 -0.8451 1.4191 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5943 -3.4299 -0.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4065 -2.9032 1.1721 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9981 0.2067 -0.5314 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5523 -1.4530 2.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7194 -4.1418 -1.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5504 -3.6022 -0.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6284 -4.9683 0.0350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 25 1 0 0 0 0 3 15 2 0 0 0 0 4 16 2 0 0 0 0 5 7 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 14 1 0 0 0 0 6 16 1 0 0 0 0 6 32 1 0 0 0 0 7 9 2 0 0 0 0 8 15 1 0 0 0 0 8 18 1 0 0 0 0 8 33 1 0 0 0 0 9 13 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 15 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 14 19 2 0 0 0 0 17 20 2 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 22 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 26 1 0 0 0 0 23 40 1 0 0 0 0 24 27 2 0 0 0 0 24 41 1 0 0 0 0 25 29 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 M END > 20923765 > 1 > 1 10 57 65 25 45 80 22 59 35 30 52 66 61 47 70 69 64 42 43 27 36 29 67 17 56 32 60 37 68 15 74 23 81 48 77 82 8 51 46 55 21 39 79 83 33 9 12 2 71 44 41 85 5 63 6 18 4 84 40 31 20 73 11 54 78 24 16 76 75 7 72 49 53 19 34 38 3 50 28 13 62 58 14 26 > 40 1 -0.18 10 -0.88 11 0.32 12 -0.07 13 0.14 14 0.12 15 0.57 16 0.72 17 0.08 18 0.12 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.28 26 -0.15 27 -0.15 28 0.18 3 -0.57 32 0.37 33 0.37 34 0.15 35 0.15 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 5 0.31 6 -0.55 7 -0.42 8 -0.55 9 -0.23 > 9 > 10 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 1 8 donor 5 5 7 9 12 13 rings 6 14 17 19 20 21 22 rings 6 18 23 24 26 27 28 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 14 > 013F457500000001 > 77.4808 > 50.747 > 10 15 16988842761342480488 10299344 5 18187367627592660272 10319926 262 18131347548722462739 10577160 183 18114454592845914879 106641 1 18060420222272735560 11135926 11 18261105254045020967 11646440 116 16415480458992737032 12838862 33 18201440234832321813 13383668 90 12612760120701496265 13540713 4 11171641259219453460 13540713 5 17914046761910055092 13668630 136 15213023751672037456 13673619 4 16732702736170693660 13685833 64 16515408460665192964 14251764 18 18333735719288932908 14461889 52 17846504729215167918 15021287 119 17313388950329917509 15064981 194 12606538061872871928 15183329 4 9295287239989788494 15198563 99 13479122480534403575 15301273 46 17560807597963095636 15320294 125 18334859454939174839 15604295 49 9294990368621873914 15690457 1 17748827419101638938 15706992 2 14620797132307998752 1768 4 15267054865873899674 1818759 1 17531252721488094858 18335252 114 12463567353610886704 18603816 31 17749113326854332459 2026 5 15791735191645688873 22224240 67 17060337409505781124 23522609 53 17971503833732210933 397830 11 17059771251211821578 4169191 19 12751523976477722288 4173938 188 15410887497206159463 45377200 153 18340218461954912758 4616759 239 17704357650110850307 5080951 261 18272355491564273711 5104073 3 18057899120263714777 5219985 9 18113902658534750476 5364581 5 17631445838685933609 59682541 35 16988843891161459527 5969126 39 16588298376051234956 6201320 82 11887136309518155811 636775 72 16415208806991718801 6441014 3 17616538793155334451 68570916 9 18338519767264241068 9689198 14 16415757518669142522 9953998 17 17989487416209026075 9962374 69 17676482870547441862 > 551.18 28.26 2.47 1.57 31.89 2.37 -0.19 9.71 -15.6 -5.86 0.11 1.48 -0.01 -3.52 > 1169.795 > 306.8 > 2 5 10 $$$$