58598733 -OEChem-04242420443D 45 47 0 0 0 0 0 0 0999 V2000 3.5749 -2.2150 -0.1933 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6790 -1.4654 1.3218 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5095 1.7688 -2.2213 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6664 1.1980 -2.5472 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4376 1.8661 2.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.6520 0.3001 0.3243 O 0 5 0 0 0 0 0 0 0 0 0 0 -7.6197 -1.5386 0.9345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4639 2.6911 1.7554 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5997 -0.1637 -0.3053 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5996 -0.3531 0.5238 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2783 -0.6737 -0.2900 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7104 -0.1321 -1.1119 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3112 -1.7100 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0050 -0.6503 -1.0797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0280 -1.7332 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3227 -2.2515 0.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9328 0.1726 0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6985 -0.5636 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6268 -1.3152 -0.1557 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1630 -0.4381 0.4902 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8863 1.4897 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3468 0.2684 0.2769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4239 0.9759 -2.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5774 -0.2192 0.7058 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6371 0.6871 0.7431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7362 -1.5049 -0.9799 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0701 2.1960 -0.4243 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3003 1.5855 -0.1802 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7464 0.4973 -0.0811 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7961 -0.5987 -0.9424 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5855 1.8299 1.6411 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7685 -0.2573 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6760 -2.2140 1.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7517 0.5652 -0.9944 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5567 -3.0776 1.2622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1836 -1.4677 0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9541 2.0214 -0.3766 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7179 -0.0999 1.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7797 -2.3566 -1.6532 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0339 3.2245 -0.7717 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2017 2.1671 -0.3557 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5823 1.1919 -0.0672 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6596 -0.7465 -1.5843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3087 2.5117 -2.8297 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4126 2.6403 2.9741 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 19 1 0 0 0 0 2 18 2 0 0 0 0 3 23 1 0 0 0 0 3 44 1 0 0 0 0 4 23 2 0 0 0 0 5 31 1 0 0 0 0 5 45 1 0 0 0 0 6 10 1 0 0 0 0 7 10 2 0 0 0 0 8 31 2 0 0 0 0 9 11 1 0 0 0 0 9 18 1 0 0 0 0 9 34 1 0 0 0 0 10 22 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 23 1 0 0 0 0 13 14 2 0 0 0 0 13 16 1 0 0 0 0 14 32 1 0 0 0 0 15 16 2 0 0 0 0 15 33 1 0 0 0 0 16 35 1 0 0 0 0 17 18 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 19 24 1 0 0 0 0 19 26 2 0 0 0 0 20 22 1 0 0 0 0 20 36 1 0 0 0 0 21 27 2 0 0 0 0 21 37 1 0 0 0 0 22 28 2 0 0 0 0 24 25 2 0 0 0 0 24 38 1 0 0 0 0 25 29 1 0 0 0 0 25 31 1 0 0 0 0 26 30 1 0 0 0 0 26 39 1 0 0 0 0 27 28 1 0 0 0 0 27 40 1 0 0 0 0 28 41 1 0 0 0 0 29 30 2 0 0 0 0 29 42 1 0 0 0 0 30 43 1 0 0 0 0 M CHG 2 6 -1 10 1 M END > 58598733 > 1 > 3 79 58 63 66 76 33 28 16 26 29 27 23 70 35 51 82 71 34 39 78 48 18 46 77 24 17 42 8 32 7 41 56 37 50 75 44 72 52 60 40 12 49 6 68 4 31 25 73 84 43 47 36 81 22 11 74 54 5 83 15 69 80 57 30 65 45 38 14 19 2 10 67 64 53 62 59 13 9 21 61 1 20 85 55 > 45 1 -0.17 10 0.91 11 0.12 12 0.09 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 0.09 18 0.54 19 0.08 2 -0.57 20 -0.15 21 -0.15 22 0.13 23 0.63 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.63 32 0.15 33 0.15 34 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 45 0.5 5 -0.65 6 -0.52 7 -0.52 8 -0.57 9 -0.55 > 8 > 15 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 anion 1 7 acceptor 1 8 acceptor 1 9 donor 3 3 4 23 anion 3 5 8 31 anion 6 11 12 13 14 15 16 rings 6 17 20 21 22 27 28 rings 6 19 24 25 26 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 037E254D00000003 > 117.5673 > 76.326 > 10 15 18334574659139574802 10165383 225 18409171026792231222 11135926 11 12750955460869613061 11456790 92 18340756041525207498 11991303 11 16415468376711637941 12516196 113 18040720238267818247 12539765 74 17489597727437786039 13165053 68 17771895302339813863 13560911 43 16660369182205500781 13692114 37 18188493591903836139 14028597 1 15719387287672811745 14170010 4 18334298664778432423 14251764 18 17240208733139439503 14556957 393 16343712014573965177 14849402 71 18187938321003624805 14933364 13 18272370858413861035 15131766 46 17630591539805602296 15183329 4 16153715310267202973 15419008 47 18413106139267561393 15840311 113 18273216408467253668 15849732 13 18410016520346527799 18365409 1 18270118041042132935 18681886 176 18260551130517937571 20157964 124 17775568637470029130 20511986 3 18114453462705299347 20567600 234 18411135861495216072 20567600 247 12685101401107684192 21033648 29 18337667616125488394 21130935 74 18188211988236173907 21641784 216 14907909257742254722 21792938 131 16516524379569681466 22122407 14 17775574126090022800 22224240 67 18114183038083576370 23559900 14 17894920654982865347 24771293 8 18262794198483677756 249057 3 17275385392237388422 3044373 193 17775291568881792756 3383291 50 17676780842219809211 34797466 226 17703795799162530614 397830 11 18200597020038638115 437795 51 18272366481863344120 44317340 157 17489300919385500306 4625314 4 17918274234380177039 57527293 21 18043232739308835330 653340 110 17679577840011569597 > 581.05 22.29 2.33 1.66 20.8 0.49 0.36 4.93 -6.48 -1.88 -0.59 -1.89 1.01 3.18 > 1277.948 > 310.5 > 2 5 10 $$$$