69911193 -OEChem-04242403523D 49 51 0 1 0 0 0 0 0999 V2000 -3.0676 -2.5703 0.1129 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4780 -1.6224 -2.8352 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3288 -1.2103 -0.6799 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6854 -3.2034 1.6998 N 0 0 0 0 0 0 0 0 0 0 0 0 7.6290 1.8704 -0.4980 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.0193 -0.9001 -1.0535 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5650 -0.9113 -1.5570 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1925 -0.2673 0.3384 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7620 1.1729 0.4531 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6383 -1.6726 -0.6085 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6772 2.1958 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4488 1.4826 0.8070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2112 -1.6790 0.0514 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2793 3.5285 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0508 2.8153 0.9133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 -1.1171 -0.1250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9661 3.8382 0.6654 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1268 -1.5971 0.6100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3387 -2.7105 0.9678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8947 -2.6322 1.5013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4544 -1.0320 0.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7286 0.1876 -0.0744 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0750 0.7684 -0.2208 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1957 -0.0548 -0.2081 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2299 2.1419 -0.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4390 0.5402 -0.3490 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5165 2.6386 -0.5057 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4125 -1.9246 -1.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6434 -0.3558 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2092 0.1141 -1.7016 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6724 -0.8580 1.1020 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2533 -0.3373 0.6150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5327 -1.5396 -3.2083 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0908 -1.1748 -3.5158 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1306 -0.4531 -1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7024 1.9675 -0.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7280 0.7001 1.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9917 4.3251 0.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0293 3.0563 1.1929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1606 -0.3203 -0.8553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6565 4.8759 0.7488 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2646 -3.2215 1.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6920 -3.0530 2.1073 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2585 -1.6611 0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9253 0.8429 -0.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1443 -1.1334 -0.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3815 2.8183 -0.3859 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3444 -0.0579 -0.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6913 3.7027 -0.6261 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 7 1 0 0 0 0 2 33 1 0 0 0 0 2 34 1 0 0 0 0 3 10 1 0 0 0 0 3 13 1 0 0 0 0 3 35 1 0 0 0 0 4 19 1 0 0 0 0 4 20 2 0 0 0 0 5 26 2 0 0 0 0 5 27 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 6 29 1 0 0 0 0 7 10 1 0 0 0 0 7 30 1 0 0 0 0 8 9 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 14 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 19 2 0 0 0 0 14 17 2 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 39 1 0 0 0 0 16 18 2 0 0 0 0 16 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 19 42 1 0 0 0 0 20 43 1 0 0 0 0 21 22 2 3 0 0 0 21 44 1 0 0 0 0 22 23 1 0 0 0 0 22 45 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 69911193 > 1 > 1 99 40 50 64 51 94 21 84 61 7 81 13 93 85 113 80 124 27 48 86 45 91 87 128 41 105 2 75 3 66 123 110 26 8 131 130 97 77 19 65 100 72 74 88 119 126 95 37 63 14 5 111 29 54 11 67 60 133 28 125 12 106 90 23 132 6 49 122 36 22 109 25 76 53 71 32 92 39 70 104 46 47 24 79 121 33 112 78 127 35 83 107 103 44 17 30 55 43 134 68 129 9 18 52 102 38 116 56 57 20 98 69 58 117 114 96 89 73 15 10 62 42 34 115 82 4 16 31 118 108 120 101 59 > 43 1 -0.57 10 0.57 11 -0.15 12 -0.15 13 0.12 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.03 19 0.16 2 -0.99 20 0.16 21 -0.18 22 -0.18 23 0.03 24 -0.15 25 -0.15 26 0.16 27 0.16 3 -0.55 33 0.36 34 0.36 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 7 0.33 8 0.14 9 -0.14 > 8 > 9 1 1 acceptor 1 2 cation 1 2 donor 1 3 donor 1 4 acceptor 1 5 acceptor 6 4 13 16 18 19 20 rings 6 5 23 24 25 26 27 rings 6 9 11 12 14 15 17 rings > 27 > 1 > 0 > 0 > 1 > 0 > 1 > 5 > 042AC29900000001 > 76.3369 > 45.672 > 100830 2 18198070183230561777 10454371 7 18130794464362362580 10670039 82 18343295981097335833 10871710 139 18341888576934832637 10917259 69 18125167035703648776 11621639 183 15069445052588571830 12342043 65 14546746231332953039 12390115 104 18113622330451431498 12633257 1 15575299638974074641 13167372 99 18410573986027144444 13690498 29 17560229375074672567 13726171 33 18058179332398994497 14251764 75 17982462503429063369 14347329 18 18410851088431788448 14394314 77 18410299077834981161 14790565 3 18409168788080262618 15064981 194 17898024666339042182 15183329 4 18260258677720661334 155225 6 17981895134065362937 15575132 122 18343581811904068701 15604295 49 17986669484668816968 15876981 60 18270679912989391765 16112460 7 18259702294476934000 17899979 19 18114175355215389493 17913733 40 16660359264682604026 21223535 225 18412544306495650012 21424621 283 18408044022482558130 21756936 100 18411138051928790483 21774942 28 18343300367314057928 249057 25 18265590157352652426 2838139 119 18341613750388070058 38570 142 18264500507106619534 397830 11 11891340898069760494 4098825 35 18131356280692091342 44249763 50 17489008462156067800 445580 204 18412262857135560528 44802255 64 17560807692710787862 4516262 110 18261386719961623295 5081480 168 15985095331943759864 5104073 3 17676202485791558922 5171179 24 17630595941324239120 6058803 2 18194097665416448331 6201320 215 18060133203321694416 6299153 45 18336825270038811378 636775 72 18267583692957993536 6608658 132 18271229612905316495 7288768 16 17894919511894227123 7808743 9 18341891862184056491 > 529.85 19.16 4.5 1.36 25.92 1.98 -0.53 18.23 -3.56 -3.52 1.34 -1.29 -1 -3.52 > 1132.425 > 289.3 > 2 5 10 $$$$