7515971 -OEChem-04242416233D 49 52 0 0 0 0 0 0 0999 V2000 3.8685 0.6538 -1.1631 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.8985 -0.2485 0.0691 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1250 4.6878 1.2798 O 0 5 0 0 0 0 0 0 0 0 0 0 0.1202 4.0256 -0.6619 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1210 -0.6654 -0.0353 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3724 -1.2167 0.5420 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8767 -1.0080 1.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7557 0.3321 -0.9078 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3218 -1.3258 0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2069 -0.0577 -1.1649 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7248 -0.7465 -0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0118 -1.0438 -1.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9879 -0.5328 1.1503 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9111 -0.9087 -0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 -1.1241 -1.2076 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5953 -0.6131 1.1537 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4347 0.0136 -0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5410 -0.9923 -0.0221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9123 1.4229 -0.4982 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8441 -0.2861 -0.1895 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 2.4198 0.5939 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2077 -0.2567 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7439 -1.2157 0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5705 -0.1314 -0.8854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6794 -2.0786 0.9456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 3.8530 0.3918 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4751 -0.9976 -0.2665 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0376 -1.9593 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8572 -0.1554 1.8644 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4432 -1.8786 1.6806 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2404 0.4268 -1.8698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7160 1.3076 -0.4075 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3902 -2.2483 0.2172 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9157 -1.4682 1.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 0.7399 -1.7156 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2746 -0.9724 -1.7662 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5435 -1.2270 -2.1419 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4859 -0.2878 2.0851 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1000 -1.3578 -2.1339 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0566 -0.4394 2.0822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9042 -2.0023 0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2752 1.7725 -1.4734 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1784 1.4410 -0.6016 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9060 2.0721 1.5574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3898 2.4795 0.7005 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9194 0.6172 -1.5902 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3485 -2.8334 1.6533 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5346 -0.9174 -0.4959 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7558 -2.6245 1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 22 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 26 1 0 0 0 0 4 26 2 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 11 1 0 0 0 0 6 20 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 13 16 2 0 0 0 0 13 38 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 18 1 0 0 0 0 15 39 1 0 0 0 0 16 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 17 20 1 0 0 0 0 18 41 1 0 0 0 0 19 21 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 27 1 0 0 0 0 24 46 1 0 0 0 0 25 28 1 0 0 0 0 25 47 1 0 0 0 0 27 28 2 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 M CHG 1 3 -1 M END > 7515971 > 0.8 > 1 62 71 60 39 59 69 61 65 67 28 43 27 37 42 70 17 21 57 40 2 58 63 10 11 47 44 14 55 23 30 64 41 53 45 51 36 20 52 26 15 49 18 32 33 68 13 66 46 72 3 48 31 25 12 7 54 19 6 29 22 56 8 50 35 24 38 5 9 34 16 4 > 37 1 -0.08 10 0.28 11 0.1 12 -0.15 13 -0.15 14 0.03 15 -0.15 16 -0.15 17 -0.09 18 -0.18 19 0.14 2 -0.56 20 0.33 21 -0.11 22 0.04 23 0.23 24 -0.15 25 -0.15 26 0.91 27 -0.15 28 -0.15 3 -0.9 37 0.15 38 0.15 39 0.15 4 -0.9 40 0.15 41 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.84 6 -0.57 7 0.37 8 0.37 9 0.28 > 7.2 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 acceptor 3 3 4 26 anion 5 1 6 20 22 23 rings 6 11 12 13 14 15 16 rings 6 2 5 7 8 9 10 rings 6 22 23 24 25 27 28 rings > 28 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 0072AF4300000001 > 86.426 > 50.875 > 10 15 14189563136599934638 10050765 1 18053380182954916367 102385 1 17764304337890194502 10299344 5 17603305946785003895 10673678 19 16589738840201515870 10674148 151 15719109158649210860 11297750 10 18411127027107158944 11331351 85 17775287144744010020 11456790 92 18336278877374188081 11720765 8 18335985375651180772 12107698 1 18342458149633164713 12166972 35 18113623403807776701 12516196 113 18411136939938130954 12741549 16 17894344471502515540 12788726 201 18263357006829746450 13540713 5 17629191895477585991 13590594 115 18412544301847650769 13617811 41 18341346517934656470 13673619 4 18040154024313240877 13685833 64 18186240623874473978 13782708 43 17822300144835005003 13885169 127 17530963558166554871 13899415 154 18410015442277658674 14068700 675 17989205945337976737 14251764 18 18408608045476378134 14849402 71 18337679740528520761 14933364 13 17457782288830266319 15021287 119 18201997759777532831 15183329 4 17530682082883616171 15419008 47 18113893858368177317 15439362 3 18122905601624788784 15849732 13 18059856172870957903 18006028 8 18411135818851270942 18335252 114 18411971465385331981 19301679 30 18268431227101484618 19841028 212 17749383703783782754 20238998 120 18343863303660449800 20832881 197 18335417980342167833 21267235 1 18334016065159028990 21304303 172 18130796607287325688 2132832 1 17917722309391910609 21344244 181 11819268911470329920 21641784 216 18115605759718683420 21792934 111 18337942433939878200 21792961 116 18188482476533229070 22224240 67 8502651497859034431 23559900 14 18338794641150219211 23622692 88 17989205958132934767 244849 19 17825397529024404385 249057 3 18342173397601857559 283562 15 18263364686183772786 3004659 81 17749107786235451178 3178227 256 18337682983439676819 340366 18 18130786827920456247 3411729 13 17488170695000661080 345986 75 18189037725879028498 4073 2 16371018454743565474 4098825 35 17458061547276408614 4325135 7 12175618477900000303 437815 12 18334858311944181621 4408954 87 16981275738043807241 5171179 24 18200295706745650608 5219985 9 18413387627297290136 5758199 1 10881400928530050919 6086070 43 18337388344351261275 9663363 56 18411412904746120298 > 552.51 20.96 3.25 1.22 11.14 6.61 0.02 -13.6 0.64 -2.7 -1.2 0.6 0.04 -0.11 > 1181.696 > 306.9 > 2 5 10 $$$$