58953917 -OEChem-04262416263D 69 74 0 1 0 0 0 0 0999 V2000 4.6718 -1.3247 -0.4265 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.2021 1.7200 0.3671 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0185 1.0018 -0.3624 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8254 -0.5678 0.4030 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0965 0.6647 -0.0588 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2098 2.8641 0.0361 N 0 0 0 0 0 0 0 0 0 0 0 0 7.5367 -0.5385 0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2732 -2.5778 -0.5729 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8859 -0.4707 -0.5327 C 0 0 1 0 0 0 0 0 0 0 0 0 7.2813 -1.7035 -1.3630 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1602 -1.8579 1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 9.0650 -0.5288 0.6743 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5833 -3.0586 0.7137 C 0 0 0 0 0 0 0 0 0 0 0 0 9.4953 -1.7239 -0.1900 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3945 -0.3336 -0.4335 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7067 1.5228 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2145 -0.9657 0.4608 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8092 -1.0954 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3829 -2.2640 1.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2787 -2.3178 -1.6945 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8531 -3.4847 0.5044 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4678 -3.5986 -0.8872 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6213 0.6413 -0.2216 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5198 2.9057 -0.2015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3523 1.2123 -0.1206 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2363 3.4566 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1343 2.5858 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4037 0.7663 0.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8021 1.6909 0.0338 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9712 1.0034 0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2233 1.4565 0.1173 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4904 2.1692 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0781 0.0641 0.7939 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 2.3957 -0.3985 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7042 0.2907 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2300 0.3123 1.4850 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5860 -3.4350 -1.1787 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2759 0.4120 -1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4251 -2.3103 -1.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7616 -1.3684 -2.2918 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6557 -1.9128 2.5469 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0847 -1.9016 1.7736 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3844 0.4071 0.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5697 -0.5737 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2588 -3.7040 1.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7042 -3.6659 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0024 -1.3640 -1.0933 H 0 0 0 0 0 0 0 0 0 0 0 0 10.2252 -2.3322 0.3576 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7556 1.7034 -0.3754 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7571 -0.1707 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6057 -0.1931 -1.5346 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.9004 -1.1799 -0.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4489 -2.4164 1.4692 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8741 -2.1855 2.2253 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7960 -2.4108 -2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2141 -2.1807 -1.9198 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7613 -3.4321 0.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0788 -4.3913 1.0777 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5391 -3.8158 -0.7952 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0166 -4.4419 -1.4220 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -0.4340 -0.2621 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3745 3.5781 -0.2331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1419 -1.3074 0.2831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1013 4.5325 -0.0547 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1133 -0.3243 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1695 2.9106 -0.7310 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4111 -0.8403 1.2948 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7627 3.3090 -0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0360 -0.4518 1.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 2 0 0 0 0 2 28 2 0 0 0 0 3 15 1 0 0 0 0 3 16 1 0 0 0 0 3 49 1 0 0 0 0 4 17 1 0 0 0 0 4 28 1 0 0 0 0 4 63 1 0 0 0 0 5 25 1 0 0 0 0 5 29 1 0 0 0 0 5 65 1 0 0 0 0 6 27 1 0 0 0 0 6 29 2 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 36 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 13 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 14 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 55 1 0 0 0 0 20 56 1 0 0 0 0 21 22 1 0 0 0 0 21 57 1 0 0 0 0 21 58 1 0 0 0 0 22 59 1 0 0 0 0 22 60 1 0 0 0 0 23 25 1 0 0 0 0 23 61 1 0 0 0 0 24 26 2 0 0 0 0 24 62 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 64 1 0 0 0 0 28 30 1 0 0 0 0 29 31 1 0 0 0 0 30 32 2 0 0 0 0 30 33 1 0 0 0 0 31 34 2 0 0 0 0 31 35 1 0 0 0 0 32 34 1 0 0 0 0 32 66 1 0 0 0 0 33 35 2 0 0 0 0 33 67 1 0 0 0 0 34 68 1 0 0 0 0 35 69 1 0 0 0 0 M END > 58953917 > 1 > 1 41 62 55 18 27 15 52 56 60 11 28 14 5 58 65 8 25 48 42 17 3 61 20 21 7 47 30 38 40 29 32 23 54 26 71 50 12 16 46 22 45 37 59 33 49 43 13 63 19 53 72 36 44 10 51 67 9 57 35 39 4 2 66 70 31 68 6 24 64 34 69 > 33 1 -0.57 15 0.57 16 0.12 17 0.3 2 -0.57 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.23 28 0.54 29 0.13 3 -0.55 30 0.09 31 0.05 32 -0.15 33 -0.15 34 -0.15 35 -0.15 4 -0.73 49 0.37 5 0.03 6 -0.57 61 0.15 62 0.15 63 0.37 64 0.15 65 0.27 66 0.15 67 0.15 68 0.15 69 0.15 9 0.06 > 9.4 > 11 1 1 acceptor 1 2 acceptor 1 3 donor 1 4 donor 1 5 donor 3 5 6 29 cation 5 5 6 25 27 29 rings 6 16 23 24 25 26 27 rings 6 17 18 19 20 21 22 rings 6 30 31 32 33 34 35 rings 8 7 8 9 10 11 12 13 14 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 27 > 038390BD00000001 > 83.582 > 55.93 > 10 15 12103556468625487076 10119406 146 18113904892635071931 10533779 47 15626234472951401862 11135609 99 18340770433322312463 11386260 185 16443352017668049516 11408170 132 8574441949896239760 11409948 8 18271235102707152640 11456790 92 16702583826692893568 11607047 74 18191870235616550332 11672396 167 18341610460949874615 11672396 43 18342461452030381969 12013929 27 18043527421184030871 12013929 94 18412547596777838088 12522641 68 11025804201506794281 12539765 74 10737276939871917161 12592606 108 18409166610410400754 12645989 146 18334016107961080429 12758862 56 18342733001116392048 13248334 5 18191873538335890972 13383668 362 18058156405620747560 13782708 43 18342740775972502913 13811026 1 18410856572783420739 13974486 7 18335412440568631634 14202775 3 18199753558152358862 14617042 71 9367350340540020619 14965480 1 17630623224096546014 15183329 4 15068914019164827712 15347591 1 18411420622328747345 15392192 104 17489590070090930092 16991971 28 18407758135899208026 16994733 274 10231756673860714717 1754908 1 16988843886666448139 1754911 235 11674881099822496826 19841028 212 18411139151561595080 20165401 70 18340768229592587263 2026 5 18409731724922461347 20982279 24 17677911187750125691 21130935 74 18342178907865738769 212700 22 18410852165925955123 21585482 111 9511473212418240931 21792938 169 18196360640687467780 22002106 203 18340480157599201611 23569917 315 18335147544255159459 23569943 247 18336829702233746195 23576562 1 13985243175405367743 25025965 108 18130497631305639343 25242607 90 18342735225850980608 25269216 80 13696162855443602233 2851757 41 18410020930803556850 3383291 50 18410014312633097802 3711267 37 9223226381629672175 406291 66 18411419509598492131 4149490 64 18343017830963701040 4173938 188 18273208712698470346 44389302 135 18268426842277583538 44802255 64 13190343479078411433 4625314 4 18408885153479255357 54039377 194 18412263930328713141 5718773 13 18410856577262978325 6201320 221 16734369535737757138 6201320 82 8358263699941564839 6289498 60 11095896934190581479 636775 72 9583520911209870591 6691757 9 15482378803784689501 9962374 69 18409165541301413860 > 688.62 37.26 4.28 1.07 5.29 0.7 -0.04 43.06 -0.31 2.59 -0.33 0.32 0.73 -1.16 > 1512.392 > 365.9 > 2 5 10 $$$$