56493872 -OEChem-03282413093D 54 57 0 1 0 0 0 0 0999 V2000 -5.0252 3.2429 0.3189 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3100 0.0728 -3.2681 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3504 1.1090 2.7022 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.3592 3.4970 -1.0687 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4461 4.1509 1.3674 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7720 -0.5433 0.8768 O 0 0 0 0 0 0 0 0 0 0 0 0 7.7163 0.2595 1.5805 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4047 0.5656 0.1751 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5939 -0.2996 -1.4501 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7414 -0.1296 -0.7274 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8591 0.5406 -0.0579 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7899 1.8074 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5896 1.6123 0.7425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2651 3.0351 0.4432 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 -0.5932 -0.4663 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3087 -1.9077 0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4856 -0.2454 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3587 -3.0284 -0.7614 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7471 -1.9976 1.3889 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8471 -4.2387 -0.2693 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2353 -3.2080 1.8810 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2852 -4.3286 1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 -0.1377 -1.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9628 0.0564 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9304 0.1862 -2.7177 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1835 0.1085 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1766 0.5915 0.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3774 -0.3231 -1.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3637 0.6429 1.4457 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5645 -0.2714 -0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5576 0.2114 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8995 -0.1978 0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3301 -0.4055 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0694 0.6767 -1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9889 1.9336 -1.3972 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7034 1.8170 -0.1961 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4329 1.4766 1.8179 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6652 1.5822 0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8037 3.9454 0.0477 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0172 2.9554 1.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0012 -0.5588 -1.5425 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0181 -2.9719 -1.7919 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6977 -1.1533 2.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1275 -0.2678 -2.3149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8852 -5.1115 -0.9144 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5708 -3.2799 2.9115 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6638 -5.2715 1.4356 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7347 0.3499 -3.4214 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2598 0.9382 1.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4192 -0.7222 -2.1818 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4547 -0.6261 -0.9490 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7246 -0.0870 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1431 0.4206 0.0564 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8349 -1.2619 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 13 1 0 0 0 0 1 14 1 0 0 0 0 2 23 1 0 0 0 0 2 25 1 0 0 0 0 3 29 1 0 0 0 0 6 17 2 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 9 44 1 0 0 0 0 10 23 2 0 0 0 0 10 24 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 37 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 16 18 2 0 0 0 0 16 19 1 0 0 0 0 18 20 1 0 0 0 0 18 42 1 0 0 0 0 19 21 2 0 0 0 0 19 43 1 0 0 0 0 20 22 2 0 0 0 0 20 45 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 22 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 48 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 49 1 0 0 0 0 28 30 2 0 0 0 0 28 50 1 0 0 0 0 29 31 2 0 0 0 0 30 31 1 0 0 0 0 30 51 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 32 54 1 0 0 0 0 M END > 56493872 > 1 > 1 81 32 83 59 97 122 113 78 121 66 117 68 89 48 36 112 56 109 41 80 103 72 82 62 70 75 114 63 46 110 111 34 98 43 93 106 47 74 101 21 86 120 24 10 125 77 84 104 76 54 124 92 105 28 51 118 102 119 4 91 37 33 26 29 107 17 90 18 87 65 58 96 115 39 2 88 3 42 61 30 67 35 100 25 5 94 8 45 27 57 53 64 22 31 71 79 55 85 12 99 95 50 49 123 11 20 116 16 38 15 73 6 108 40 9 126 69 14 13 23 7 52 19 60 44 > 42 1 1.09 10 -0.57 11 0.27 12 0.27 13 0.11 14 0.11 15 0.47 16 -0.14 17 0.57 18 -0.15 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 0.44 24 0.17 25 -0.11 26 0.05 27 -0.15 28 -0.15 29 0.19 3 -0.19 30 -0.15 31 0.08 32 0.28 4 -0.65 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.65 50 0.15 51 0.15 6 -0.57 7 -0.36 8 -0.81 9 -0.49 > 8 > 10 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 1 9 donor 5 2 10 23 24 25 rings 6 1 8 11 12 13 14 rings 6 16 18 19 20 21 22 rings 6 26 27 28 29 30 31 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 035E073000000001 > 85.7912 > 50.765 > 10074138 170 18336275595876514627 10319926 262 18412832395352458414 10930396 42 18200877378925284411 11062273 23 18338253630370001643 11135609 201 18056773027315790657 11135926 11 15141828248608730342 11331351 85 17531244994868219364 11443803 9 18260548871697540417 11545043 162 18341613750240578554 12596602 18 18115022026296956288 12788726 201 17900852601482076815 12988421 55 18118405043277200269 13103583 49 17822012012563364244 13402501 40 17774999042738666152 13540713 5 17677914485134826981 13583140 156 18060703887872821174 13911987 19 15841545254232358341 14395042 24 18114477729866309395 14844126 61 18337394945874393475 15021287 119 16443069399797273989 15131766 46 15577847323975965847 15183329 4 14418393534678696790 15188451 53 18189047767138591374 15320294 125 17822016406600095119 15324884 4 17630916861643931037 15326921 28 18044086857337615821 15328829 1 17530961406603912203 15484559 13 14067070702580144398 16114785 44 18201163170628755623 17349148 13 17604717801435504582 18470217 77 18200021971578666313 19246450 95 17096922473794442733 19304671 126 17269197151475702469 21033648 29 18131357384292769724 21133410 221 17916281957327926912 21304303 282 18335972079317623511 2132832 1 17970353822136456837 21424621 283 18055643819856913601 21814621 53 18273220764308273370 23522609 53 17386876991953240044 23559900 14 18127433192775198222 23929065 36 18341045307361530659 244849 19 17773900630410898534 312425 54 18334573508827135794 314194 84 15719386248944119812 3383291 50 18411989061982232059 3504750 166 18186796998006235382 376196 1 17699011678690113909 397830 11 18058449966920141670 4073 2 18412266125695551422 4144715 1 18340778104192028896 4366758 6 18189324694377399709 44880168 125 17677607558778278262 4938544 92 18410854360616534053 5028188 123 18260838099311831646 5080951 261 18261099799283211023 5104073 3 17968106377351427284 5364581 5 18199465648169569160 58260988 114 16371305423542324859 5969126 39 18130217281403995423 6009941 240 18341609292322955880 6058803 2 17533808115027815037 6691757 9 18334575712102991797 9555976 147 18408889533580467152 9896288 288 18409451405503242403 9981440 41 18271531901568226607 > 620.55 20.26 4.43 2.26 37.86 1.18 0.98 -3.96 -10.87 -15.83 -1.61 2.87 -0.07 0.8 > 1315.913 > 349.5 > 2 5 10 $$$$