3421797 -OEChem-04242406243D 43 45 0 0 0 0 0 0 0999 V2000 2.8169 -0.1542 0.7499 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6043 -1.5777 0.4854 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8064 -2.2362 0.3019 O 0 5 0 0 0 0 0 0 0 0 0 0 5.8153 -2.4785 -0.5496 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1355 0.3551 0.0369 N 0 0 0 0 0 0 0 0 0 0 0 0 6.1762 0.1886 -0.6624 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8747 -1.7653 -0.1419 N 0 3 0 0 0 0 0 0 0 0 0 0 -2.0787 -0.5219 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6436 1.6434 0.0812 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9192 0.2110 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 1.5809 0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4644 0.0032 -0.1128 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2753 -1.9898 0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3948 -0.3440 0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5216 2.8288 -0.0301 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9965 -0.1859 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 -0.1616 1.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6194 0.5797 0.5824 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3372 -0.5398 -1.5391 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6138 -0.5156 0.8609 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1460 -0.7048 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9713 0.4156 0.2711 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0277 -0.3419 -0.1857 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0770 1.7949 0.2469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2432 2.3778 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2543 1.5382 -0.6755 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6165 2.4352 0.3062 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3153 -2.3046 0.0440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7126 -2.4420 -0.6641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9144 -2.4237 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9372 3.7533 0.0280 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0541 2.8366 -0.9865 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2558 2.8531 0.7816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4667 1.2210 1.4577 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6364 1.1772 -0.3387 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3786 -0.0609 -2.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8726 -0.0175 2.0123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7517 -0.6869 -2.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2434 -0.6440 1.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1899 -0.9804 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2988 2.4544 0.6174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3604 3.4551 -0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1846 1.9429 -1.0601 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 22 1 0 0 0 0 2 14 2 0 0 0 0 3 7 1 0 0 0 0 4 7 2 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 23 1 0 0 0 0 6 26 2 0 0 0 0 7 23 1 0 0 0 0 8 10 2 0 0 0 0 8 13 1 0 0 0 0 9 11 2 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 14 1 0 0 0 0 11 27 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 14 18 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 37 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 19 21 2 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 24 25 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M CHG 2 3 -1 7 1 M END > 3421797 > 0.8 > 1 118 40 112 101 2 100 64 128 59 46 142 103 20 123 3 134 136 97 35 69 135 131 34 115 21 44 125 31 16 119 82 11 38 9 36 67 43 49 86 110 75 116 133 55 71 106 62 63 74 52 104 30 15 23 7 76 50 45 109 132 53 111 61 77 80 129 57 47 117 25 89 102 32 108 121 54 70 60 10 137 92 93 96 124 83 41 33 99 27 81 122 68 114 51 138 78 140 4 58 28 65 139 95 107 42 88 127 120 17 126 105 22 85 84 98 6 39 91 79 13 73 113 24 48 26 72 94 8 19 12 66 90 5 130 56 143 37 141 14 87 29 18 > 35 1 -0.36 10 -0.09 11 -0.15 12 -0.02 13 0.18 14 0.6 15 0.18 16 -0.15 17 -0.15 18 0.34 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.44 24 -0.15 25 -0.15 26 0.16 27 0.15 3 -0.52 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.52 40 0.15 41 0.15 42 0.15 43 0.15 5 0.33 6 -0.62 7 0.91 8 -0.33 9 -0.33 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 anion 1 4 acceptor 1 5 cation 1 6 acceptor 5 5 8 9 10 11 rings 6 12 16 17 19 20 21 rings 6 6 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0034366500000001 > 95.5317 > 50.886 > 10299344 5 17846219973046680583 10595046 47 18413109437881098056 10670039 82 18333449816259553524 11101153 10 18408888442891531949 11524674 6 15195564628631691157 12107183 9 17834679288622220704 12166972 35 18411704283332424792 12236239 1 18130790062305136369 12730499 353 18333736836296928250 12916748 109 18334014995131702768 13533116 47 18342457045530858656 13668630 136 16702028586553953708 13782708 43 16630233797291084079 13911987 19 18262501668635739167 14118638 360 18410294696936041200 14294032 229 16055224310036316481 14347332 77 18272367521134705129 14528608 73 18334855000514002716 14840074 17 18272647970115145735 14856354 85 16558753451511258909 14933364 13 18408608058646142649 15183329 4 18342457053783325962 15348495 7 11743544522908538463 1577012 14 18410015399212454528 15799311 1 17417821659610240583 17844677 252 18338242574269613016 18335252 98 18262806284210665611 20157964 124 18408886257021437076 2026 5 17345209800960941958 21236236 1 18340769252655043057 21267235 1 18411705356904865699 220451 1 17917993897237327799 221357 26 18413387644393075264 23035841 295 17632859746124669959 23081809 10 17988926669447266177 23198884 109 17203334442033357931 23424782 7 18041284369696338275 23516275 137 17345219781552859863 23522609 53 17845117171284871177 23559900 14 18267017430708703969 23569914 152 17329115011860688535 24771750 20 17538295320507164133 3004659 81 18409730626343945042 34797466 226 17748831842670248324 3545911 37 18334577970933964472 4073 2 18042129907086264650 4258327 124 16588886705261774486 4325135 7 18343020003673483101 497634 4 18410292480643427701 5104073 3 18339075982445042864 9996256 80 18272371953772829441 > 496.65 19.65 2.35 0.96 1.99 0.25 -0.18 -1.65 -4.34 2.65 -0.07 -1.1 -0.06 -0.21 > 1083.03 > 270.1 > 2 5 10 $$$$