69109901 -OEChem-05142414113D 46 49 0 0 0 0 0 0 0999 V2000 -1.6239 1.6502 0.6376 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0439 -2.2852 1.5825 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2068 0.4679 0.2945 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8782 -1.3888 -0.7259 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5733 -0.3897 -0.5304 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.9733 -1.2678 0.8750 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0600 -0.1467 -0.1386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5057 -1.3034 -0.7723 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2102 -0.6835 -0.6049 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2654 -0.3117 -0.0801 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7125 0.1992 -0.0337 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5649 -2.1787 -1.3405 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2063 -1.8518 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6656 0.7676 -0.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6280 0.0524 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3082 1.8271 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1838 0.7211 0.0654 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4147 -0.2719 0.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8065 -0.2521 0.4175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7001 1.8471 -0.7738 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6614 -0.3397 -0.6265 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9117 0.7965 1.3694 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4492 0.8075 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5300 2.9529 -1.2837 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9787 0.0122 -0.3323 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2289 1.1486 1.6637 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2624 0.7564 0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5880 -1.3358 0.9916 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4678 1.1168 0.4765 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2476 1.3492 0.7893 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8786 -3.0889 -1.8416 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5234 -2.5288 -1.6866 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1883 -1.0685 -0.9745 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9056 -1.0915 1.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2155 2.6665 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4620 -0.9176 -1.5258 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1321 1.1068 2.0605 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5242 0.8889 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 3.5955 -0.4979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7146 2.5775 -1.9109 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1584 3.5779 -1.9282 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7834 -0.2925 -0.9949 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4507 1.7254 2.5568 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2880 1.0301 1.0424 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4964 -0.5331 0.4166 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5417 -2.0087 1.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 28 2 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 4 10 2 0 0 0 0 5 9 1 0 0 0 0 5 17 1 0 0 0 0 5 33 1 0 0 0 0 6 28 1 0 0 0 0 6 45 1 0 0 0 0 6 46 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 11 2 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 29 1 0 0 0 0 12 13 2 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 20 1 0 0 0 0 16 24 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 23 1 0 0 0 0 19 28 1 0 0 0 0 20 23 2 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 M END > 69109901 > 0.8 > 1 23 15 21 12 22 18 13 16 27 7 20 11 2 25 26 24 5 19 10 6 9 14 8 17 4 3 > 43 1 -0.57 10 0.13 11 -0.15 12 -0.15 13 -0.15 14 0.09 15 0.05 16 -0.14 17 0.54 18 -0.15 19 0.09 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 -0.15 28 0.54 29 0.15 3 0.03 30 0.27 31 0.15 32 0.15 33 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.37 46 0.37 5 -0.55 6 -0.8 7 -0.15 8 0.23 9 0.12 > 5 > 10 1 1 acceptor 1 2 acceptor 1 3 donor 1 5 donor 1 6 donor 3 3 4 10 cation 5 3 4 7 8 10 rings 6 14 16 18 19 20 23 rings 6 15 21 22 25 26 27 rings 6 7 8 9 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 40 > 041E888D00000001 > 85.4289 > 50.854 > 10 15 18412260640452537274 10591671 39 18410582768808172700 106641 1 18187364363607354376 10835480 77 18340764824406701773 11211813 128 18272655675134208271 11315181 36 17168147845383776301 11408170 108 15357967920255016352 11646440 116 17847063294228649552 12107698 1 17240481399381397844 12596602 18 18114457873451732896 12645989 146 11170210773743925865 12730499 353 18060422387680181574 13964095 4 10735880568883563539 14251764 18 16298387959491858144 14461889 52 18335141998903448754 14849402 71 17060054908158643768 15183329 4 15554441886589971212 15328684 2 16878771709181129232 15419008 47 18341888593350870208 15461852 350 17530688705586023358 15849732 13 18412261740491718644 1768 4 17775000241308218608 17686467 74 17386011722834923181 18006028 8 13406792229398112062 18335252 98 18412831278265698987 18608769 82 18201718496065790703 19303781 99 17826236483116682499 19489759 90 17603308129245120509 19611394 137 18336834185646827129 20281389 69 18341326726519516680 21130935 74 18262800653271436666 21365058 27 15626225723686165375 21521721 280 17489587879040755218 21623969 137 18131075922248472223 21792961 116 18131073693592923110 220451 1 14333406722709944860 22149856 69 18200334142697119619 22224240 67 18272651268170461238 23198884 109 14548734014942082500 23516275 137 12894533086058601316 23559900 14 18333728014666561317 249057 25 16877954818784405924 2747138 104 18342749523791905721 2838139 119 16702296850295813568 3178227 256 18059860588355534754 335352 9 17917992760141658918 3418910 222 18336278902147927100 3525247 18 14902043213876141891 3545911 37 18202282494317864230 3663271 9 17822285747951037232 4073 2 18338521816406232839 4280585 95 17821449080470560365 4340502 62 18040432171081187306 4403749 210 18410285913817442599 5104073 3 18268997483952312451 5758199 1 17489872643471946842 59682541 35 18343305902957300947 5969126 39 14056990633591111575 6691757 9 16588036696689951073 9663363 56 18261111895013461179 9953998 17 18341899602263737259 > 544.56 24.93 2.14 1.26 13.47 0.19 0.17 2.93 8.56 -2.96 -0.51 -0.01 -0.11 3.79 > 1215.06 > 290.4 > 2 5 10 $$$$