2174323 -OEChem-03282421493D 53 56 0 0 0 0 0 0 0999 V2000 1.6182 -0.5485 -1.5926 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7469 0.2289 0.3530 O 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 -0.6043 -0.3331 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3356 -0.5665 -0.3347 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.2131 -0.3452 -0.1105 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9500 -1.7027 0.3154 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2859 -1.7287 0.0431 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1993 -0.5465 -1.5125 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0085 -0.5767 0.9662 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4954 0.2196 -1.2568 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4444 -1.0953 0.8858 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 -0.5655 -0.4981 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5937 -0.2018 0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8708 -0.5930 0.7680 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3510 -0.5647 0.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2651 0.9226 -0.5307 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 -1.1746 0.6630 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0381 0.7336 0.3638 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3999 0.7070 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6476 1.0664 -0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7653 -1.0309 0.7794 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3978 0.0896 0.2407 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0758 -0.5911 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3816 1.9563 0.5318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1173 1.9032 -0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0972 3.1493 0.4190 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4624 3.1232 0.1397 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8459 -3.0619 -0.1058 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.3292 1.3980 -0.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4153 -1.5919 -1.7650 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6660 -0.1089 -2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9996 0.4576 1.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -1.1834 1.6809 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2718 1.2749 -1.0590 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 0.1640 -2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4441 -2.1583 0.6156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8919 -0.9989 1.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5775 0.2089 1.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6669 -1.5396 1.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7099 1.7096 -1.0365 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9261 -2.0680 1.0829 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0743 1.9620 -0.8527 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3450 -1.7965 1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3187 2.0264 0.7346 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1818 1.9064 -0.2452 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5883 4.1006 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0163 4.0532 0.0516 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6884 -3.6160 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9164 -3.0238 -0.3224 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3322 -3.5699 -0.9273 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9678 2.3092 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.4077 1.3444 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1886 1.4254 -1.3076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 1 0 0 0 0 2 29 1 0 0 0 0 3 23 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 15 2 0 0 0 0 7 23 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 18 1 0 0 0 0 16 20 1 0 0 0 0 16 40 1 0 0 0 0 17 21 2 0 0 0 0 17 41 1 0 0 0 0 18 19 1 0 0 0 0 18 24 2 0 0 0 0 19 23 1 0 0 0 0 19 25 2 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 27 1 0 0 0 0 25 45 1 0 0 0 0 26 27 2 0 0 0 0 26 46 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 29 51 1 0 0 0 0 29 52 1 0 0 0 0 29 53 1 0 0 0 0 M END > 2174323 > 0.8 > 1 113 114 74 59 140 33 123 57 76 95 117 133 44 105 4 55 72 127 103 43 81 41 115 51 27 31 130 9 137 53 21 132 118 39 67 30 104 85 108 49 50 87 116 80 102 17 98 121 124 73 138 40 125 37 3 134 97 19 89 61 88 84 60 79 139 2 64 63 135 141 111 46 20 77 71 122 54 129 92 126 128 58 120 48 70 90 16 83 26 35 23 109 101 66 6 52 65 62 119 131 107 13 25 14 47 112 86 8 78 106 93 24 99 29 42 18 136 56 91 82 38 32 75 96 100 94 11 15 7 12 68 5 22 36 69 10 110 34 45 28 > 37 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.1 14 0.12 15 0.3 16 -0.15 17 -0.15 18 0.09 19 0.09 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 0.54 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.3 29 0.28 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.51 7 -0.3 8 0.3 9 0.3 > 6.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 acceptor 6 13 16 17 20 21 22 rings 6 18 19 24 25 26 27 rings 6 4 5 8 9 10 11 rings 6 6 7 15 18 19 23 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00212D7300000001 > 103.695 > 45.698 > 10 15 17821726165120314569 10165383 225 17821451275362339718 10411042 1 18123189001638215986 11135609 127 18058440062720653192 11181472 205 18058741187098389633 11315181 36 18412829076249885537 11719270 70 17346599651328127655 11991303 11 17489300940939640951 12236239 1 17775002431593657542 125118 31 18412265026173601633 12596602 18 18408886252615804379 12616971 3 17988915691426461790 12664476 115 18186516605672285988 12730499 353 18259701216651295322 12741549 16 17894624843690852900 13533116 47 18408604751721804354 13617811 41 15770062734792945297 14341114 176 18407760347986791092 14933364 13 18407760339607710121 15082195 135 12103559857612978258 15131766 46 18055626471972503220 15183329 4 14692577632515451989 15301273 46 17822008697085981767 15419008 47 17967526861709529181 15461852 350 18201995552618120943 15475509 35 16805866409252733282 1577012 14 17917141801179048957 15840311 113 18334576850243081661 16120349 18 18412541016323548813 18335252 114 18131063840352799429 19301679 30 18052251792684967138 19377110 9 13118274841908976916 20157964 124 18342177773919902066 20771845 140 14779536908009112976 20812841 46 18408886217960802889 21033648 29 18115018740462371832 21130935 74 18334861632323900979 21150785 3 8142079858576481447 22122407 14 18201168731556571304 221357 26 18409165485783259216 22224240 67 17894347792065934323 22956985 138 14203611505982690768 23081809 10 17775275097582005423 23559900 14 17894353293417802430 23576562 1 16772658001214300585 24771293 8 17677330661608730716 249057 3 18202002140607582574 255183 451 17700988647952778734 2747138 104 17167870764158758913 3178227 256 18335413553170369786 397830 11 18189060952977892435 4073 2 18041846232585359482 4098825 35 18411135844642180473 4144715 1 18334866017273733923 44317340 157 18342171202387856736 44555599 121 18201165377614491385 45377200 153 14563112307140043497 4625314 4 18412822487432716167 5758199 1 17240483598625536683 58902169 19 17917984005679933853 68570916 9 18341610486192242311 > 559.27 25.89 2.52 1 37.36 1.06 0.2 5.63 -1.38 -6.08 -0.26 0.43 -0.13 1.23 > 1207.512 > 306.5 > 2 5 10 $$$$