70287379 -OEChem-03292411193D 48 51 0 0 0 0 0 0 0999 V2000 -2.9175 -2.8189 -2.0495 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2909 -1.8519 -0.1629 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4351 1.7883 0.4888 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6747 0.2578 0.6123 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0807 -0.5338 -0.3392 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1539 2.6007 -1.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6545 2.7120 0.4562 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6718 -2.7047 -0.5771 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.3053 1.4581 0.3169 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9441 0.5100 0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8019 -0.5857 -0.0477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6096 2.8816 0.8898 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1866 -1.0421 0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9581 -2.0884 0.1067 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9755 3.5434 -0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 -1.2611 0.7868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3151 -2.6676 -0.5531 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4072 -1.8319 -0.6560 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0972 -1.7766 -0.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7401 -0.9517 2.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4458 -1.9827 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0887 -1.1577 2.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1808 2.3666 -0.7620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9416 -1.6735 1.3680 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9503 1.7861 -1.7574 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3349 -2.5190 -0.9171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2924 1.5446 -1.4851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8164 1.8860 -0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9635 2.4619 0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1886 1.6501 0.0656 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2387 3.6232 1.3960 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8565 2.5786 1.6263 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4090 1.9837 0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6005 -3.1068 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3988 4.4271 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7639 3.8977 -1.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1881 -3.7284 -0.7190 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -2.1010 -0.9423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7075 -2.0087 -1.1782 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6039 2.0064 -1.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0890 -0.5501 2.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4740 -0.9155 3.3301 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9754 -1.8066 1.6629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 1.5206 -2.7243 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9169 1.0879 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3102 2.7498 1.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0928 -2.4915 0.3177 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3115 -3.0841 -1.2682 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 2 0 0 0 0 2 11 1 0 0 0 0 2 14 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 3 33 1 0 0 0 0 4 10 2 0 0 0 0 4 13 1 0 0 0 0 5 11 2 0 0 0 0 5 18 1 0 0 0 0 6 15 1 0 0 0 0 6 23 1 0 0 0 0 6 40 1 0 0 0 0 7 23 2 0 0 0 0 7 29 1 0 0 0 0 8 26 1 0 0 0 0 8 47 1 0 0 0 0 8 48 1 0 0 0 0 9 30 3 0 0 0 0 10 11 1 0 0 0 0 12 15 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 20 22 2 0 0 0 0 20 41 1 0 0 0 0 21 24 2 0 0 0 0 21 26 1 0 0 0 0 22 24 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 29 46 1 0 0 0 0 M END > 70287379 > 1.4 > 1 2 31 52 46 54 15 11 44 25 58 24 64 51 73 36 12 7 41 55 10 53 14 18 60 71 43 56 67 65 23 6 42 50 57 68 26 63 4 66 38 29 47 61 69 35 37 21 34 70 8 20 13 33 39 45 30 40 27 9 22 72 3 28 5 19 16 49 17 59 32 62 48 > 44 1 -0.57 10 0.58 11 0.1 12 0.37 13 0.14 14 -0.18 15 0.37 16 0.03 17 -0.3 18 0.08 19 -0.15 2 0.33 20 -0.15 21 0.09 22 -0.15 23 0.41 24 -0.15 25 -0.15 26 0.54 27 -0.15 28 0.07 29 0.16 3 -0.82 30 0.48 33 0.4 34 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.37 48 0.37 5 -0.57 6 -0.87 7 -0.62 8 -0.8 9 -0.56 > 7 > 12 1 1 acceptor 1 3 donor 1 6 donor 1 8 donor 1 9 acceptor 3 2 5 11 cation 3 3 4 10 cation 3 6 7 23 cation 5 2 5 11 17 18 rings 6 16 19 20 21 22 24 rings 6 2 4 10 11 13 14 rings 6 7 23 25 27 28 29 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 0430801300000001 > 87.3753 > 61.051 > 1100329 8 18410014312775418121 11513181 2 18269563904038881630 11578080 2 17703208720024545912 12011746 2 18188776015956983805 12156800 1 15892978398314223600 12293681 4 17986958453450153640 12422481 6 18192174727348211817 12788726 201 17974569088035496482 13140716 1 18334849537453090472 13402501 40 18262243200896733120 14790565 3 17834401120686613340 15484559 13 17470689280120094901 17357779 13 18188207718637104818 17492 54 17970894589048050125 19319366 153 17678746626342733195 19930381 70 17761767764596154559 20691752 17 17458613553975256897 20764821 26 18408887343474265060 20775438 99 17694733693362415375 21285901 2 17608347349500427309 23559900 14 18412258445861750096 3027735 51 18122347049527396145 3380486 145 18196390138480145450 4144715 1 17972047105110832923 469060 322 16008757905038403163 508706 21 17967812768822833065 5171179 24 18340764948849697616 57527585 103 17314516035605717587 70251023 43 18410291449424112722 7237137 82 18190766175680763262 > 571.67 9.18 4.54 1.54 4.17 1.59 0.2 -4.08 -1.48 -0.7 -0.88 -1.2 -0.44 0.37 > 1259.312 > 303.8 > 2 5 10 $$$$