71922525 -OEChem-04182403233D 46 48 0 0 0 0 0 0 0999 V2000 4.1150 -0.4295 -0.2076 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4562 0.8455 1.6621 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6083 -0.0299 -0.5357 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8411 1.1434 0.4181 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5265 3.0153 -0.2478 N 0 0 0 0 0 0 0 0 0 0 0 0 7.4558 -1.3473 0.9672 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7947 1.5400 0.2513 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9906 -0.1952 0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5747 1.7404 0.1993 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0203 0.7619 0.5146 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7592 -0.7869 -0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 0.9675 0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4640 -0.5268 1.0529 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8851 2.8493 -0.2079 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 -0.0090 -1.8743 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0181 -1.3082 0.9532 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6508 -1.0227 -1.3608 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7054 3.5380 -0.4403 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1685 -2.0653 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8013 -1.7797 -1.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0601 -2.3011 0.1281 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4570 -0.7056 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1812 -0.6375 -1.4172 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1351 -1.0620 0.9226 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5418 -0.9237 -1.4115 C 0 0 0 0 0 0 0 0 0 0 0 0 8.1266 -1.2705 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5561 -0.8974 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5002 -0.3296 1.8595 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5003 -0.0554 0.8182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6520 1.7179 0.2184 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 -1.5507 1.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9057 0.1814 1.7661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8443 3.3249 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2984 0.8649 -2.4237 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1670 -0.9257 -2.4253 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8510 0.0443 -1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3276 -1.2210 1.7849 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4879 -0.6148 -2.3547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 4.5617 -0.7993 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3625 -2.4856 2.1571 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4976 -1.9605 -1.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9544 -2.8930 0.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6906 -0.3622 -2.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6711 -1.1463 1.8982 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1261 -0.8770 -2.3233 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1848 -1.5032 -0.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 22 1 0 0 0 0 2 10 2 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 3 15 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 30 1 0 0 0 0 5 9 2 0 0 0 0 5 18 1 0 0 0 0 6 24 1 0 0 0 0 6 26 2 0 0 0 0 7 10 1 0 0 0 0 7 12 2 0 0 0 0 7 14 1 0 0 0 0 8 13 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 29 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 18 2 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 1 0 0 0 0 16 37 1 0 0 0 0 17 20 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 25 26 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 71922525 > 1.2 > 1 98 72 73 122 29 52 59 127 85 65 25 32 97 28 56 95 30 49 125 37 96 38 107 100 119 90 101 68 75 109 60 35 121 4 93 106 47 120 110 105 113 64 41 24 89 14 116 48 34 58 26 86 94 36 91 70 79 80 50 87 31 7 40 27 44 126 45 5 66 61 102 78 83 33 103 84 13 124 54 11 81 115 63 22 10 18 42 51 39 23 20 62 53 16 6 111 9 123 43 55 12 69 118 21 92 3 114 17 67 117 46 108 99 8 57 74 88 104 129 76 2 112 128 77 15 82 19 71 > 39 1 -0.36 10 0.54 11 0.12 12 -0.15 13 0.28 14 -0.15 15 0.3 16 -0.15 17 -0.15 18 0.16 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.16 25 -0.15 26 0.16 29 0.15 3 -0.48 30 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.87 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 6 -0.62 7 0.09 8 0.37 9 0.41 > 8 > 8 1 1 acceptor 1 2 acceptor 1 4 donor 1 6 acceptor 3 4 5 9 cation 6 11 16 17 19 20 21 rings 6 5 7 9 12 14 18 rings 6 6 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0449735D00000001 > 107.3498 > 40.597 > 10 15 12463572893570396963 10319926 262 14907915911237218045 10952577 141 16299771051263467111 11475781 23 11314311625229659658 11963148 33 18411131408068707398 12166972 35 17676773145121124860 12760667 363 18413106186959658883 12895836 83 13190335782159003449 13631057 29 18336264553141147816 13673619 4 18131631188399906296 13690498 29 18113329813334725805 13757389 114 18120656829752874717 13782708 43 18201996591488568298 14068700 675 18260267443116481828 14117953 113 18342451557006156423 14123256 34 18411983585171156523 14556957 393 17458920244699825180 14767858 380 17967254187405072362 14931854 50 17675919889422039419 15183329 4 15285633283709851650 1577012 14 17677620766255939096 15803439 3 14923942366437063257 17686467 74 18409725180452449728 18335252 98 17917712393134927454 19427546 20 18115305557956944637 19784866 240 18410575124130356249 19841028 212 18127680746681083135 20554085 129 11530759353606231180 20621476 66 9943801205886465378 20771845 65 18201438146977491953 21033650 10 16588293957268897757 21267235 1 18411701010793497035 21298829 104 8142097472016433495 21307412 95 18114738356903719779 21315759 148 17131554930185424792 21344244 246 17969511583635627828 21365058 113 17968095391220918493 21424621 283 7997697514306420500 21585483 132 17533765019796238634 21756936 100 8646763392238832489 2303208 19 17703508784537552100 23389318 12 18260554450711975030 23522609 53 18124349097484202784 23559900 14 18116991298961921577 2747138 104 18412823603607047314 2748736 6 8862947164688590927 2838139 119 13551189983050683438 3004659 81 17894624885463573545 3383291 50 18271805752213732207 3627633 1 18339924814181399217 393628 179 8286203803569363079 4107672 100 17386277706803178701 445580 204 11674873394625040791 4938544 92 17631461063949632153 543368 44 11674867902226973935 5470011 282 17530686519759302654 5969126 39 18408602539434040109 6058803 2 17463121345949638472 636775 8 18410018732534370270 6691757 9 17845382051425763633 7970288 3 18410570708466652371 999808 66 17989489619042413590 > 503.41 23.46 2.98 1.41 27.45 2.82 -0.26 -24.57 -3.4 -3.01 -0.08 -0.29 -0.43 0.02 > 1078.506 > 273.9 > 2 5 10 $$$$