50946942 -OEChem-04262418333D 56 60 0 0 0 0 0 0 0999 V2000 4.8122 1.0838 1.5020 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9838 -1.5226 0.2659 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3273 0.1427 -0.2579 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1150 -0.2609 -0.2845 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8272 -0.7078 0.0081 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 1.6430 -0.3716 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4094 -1.9800 1.5865 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5559 -2.3431 -0.7989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0519 -3.3376 1.3122 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6207 -3.1739 -0.0866 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8536 -1.2108 -0.0657 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2137 1.2283 0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2327 -1.3491 -0.7132 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5840 1.0929 -0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1475 -0.4483 0.0510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0520 0.3680 -0.2034 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6953 0.8216 -0.1074 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5027 -0.4287 -0.3345 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7826 1.8670 -0.3230 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0785 1.0676 -0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3323 0.2469 0.5605 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0553 -1.2808 -1.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2933 3.1524 -0.4861 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5612 2.3619 -0.2248 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6674 3.4052 -0.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7145 0.0702 0.4994 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4376 -1.4574 -1.3517 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2673 -0.7819 -0.4567 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7365 1.7314 2.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1399 -1.2834 2.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5664 -2.0772 2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7798 -2.9881 -1.2260 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9967 -1.7404 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2859 -4.1225 1.3139 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8115 -3.5987 2.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5640 -2.6161 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8097 -4.1284 -0.5853 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2030 -1.9681 -0.5195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9173 -1.4253 1.0086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3162 1.1925 1.2703 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8255 2.2195 -0.0824 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1277 -1.3292 -1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6411 -2.3265 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 1.8799 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4902 1.2746 -1.5627 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8021 0.2737 0.1043 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4434 -1.8108 -2.0150 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 3.9864 -0.6549 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6288 2.5561 -0.1884 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4215 0.5603 1.1597 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0359 4.4185 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8687 -2.1178 -2.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3436 -0.9195 -0.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2807 1.0107 2.9938 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4067 2.4026 1.8259 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1507 2.3567 3.0557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 29 1 0 0 0 0 2 7 1 0 0 0 0 2 8 1 0 0 0 0 2 15 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 3 16 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 4 18 1 0 0 0 0 5 15 2 0 0 0 0 5 16 1 0 0 0 0 6 16 2 0 0 0 0 6 19 1 0 0 0 0 7 9 1 0 0 0 0 7 30 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 32 1 0 0 0 0 8 33 1 0 0 0 0 9 10 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 13 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 17 1 0 0 0 0 17 19 1 0 0 0 0 17 20 2 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 19 23 2 0 0 0 0 20 24 1 0 0 0 0 20 46 1 0 0 0 0 21 26 2 0 0 0 0 22 27 1 0 0 0 0 22 47 1 0 0 0 0 23 25 1 0 0 0 0 23 48 1 0 0 0 0 24 25 2 0 0 0 0 24 49 1 0 0 0 0 25 51 1 0 0 0 0 26 28 1 0 0 0 0 26 50 1 0 0 0 0 27 28 2 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 29 54 1 0 0 0 0 29 55 1 0 0 0 0 29 56 1 0 0 0 0 M END > 50946942 > 0.8 > 6 23 16 33 38 22 34 29 18 31 7 25 5 40 20 42 14 2 26 9 43 35 41 11 39 8 17 37 15 3 27 28 13 32 24 4 10 30 36 1 19 12 21 > 34 1 -0.36 11 0.37 12 0.37 13 0.37 14 0.37 15 0.41 16 0.72 18 0.1 19 0.31 2 -0.84 20 -0.15 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.28 3 -0.84 4 -0.84 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 52 0.15 53 0.15 6 -0.62 7 0.37 8 0.37 > 6.2 > 8 1 1 acceptor 1 4 cation 4 3 5 6 16 cation 5 2 7 8 9 10 rings 6 17 19 20 23 24 25 rings 6 18 21 22 26 27 28 rings 6 3 4 11 12 13 14 rings 6 5 6 15 16 17 19 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0309637E00000006 > 137.5004 > 40.631 > 10050765 1 18335706099539197476 10319926 262 18409443683267231312 10411042 1 18192155013622921771 11101153 10 18116441525135059156 11315181 36 17749112222388158839 11545043 162 18342457045309371344 12403259 415 18273494581268065816 12616971 3 16733275585490728813 13631057 29 18335421287857720043 13782708 43 18343866619665124934 14844126 61 18335704970890719819 15131766 46 15071480395072665151 15183329 4 16877941659342298054 15348495 7 18343579651219196328 1577012 14 17749118781631265462 15927050 60 18264769849423477515 16087824 20 18336264550017558621 16989713 51 18059291083966334343 17686467 74 17968379073926752772 17844677 252 18410862083379409796 18393751 57 16975601635205496777 18927931 339 18335144211091024839 21033648 29 18201705259540827464 21236236 1 18409451384159611847 220451 1 17603587387833862922 22393880 68 18411981321728809230 2303208 19 18130796655011500422 23081809 10 17386009464430639710 23559900 14 18342171142142744160 23569914 152 12111665371206646482 249057 3 18187649077216955093 2747138 104 18263088875731433787 3383291 50 18334016121099268243 3545911 37 18339925904938685132 397830 11 18200870781543923808 4073 2 18409732833456020562 4918590 53 17704067387319438650 5104073 3 18342455920075549306 5364581 5 18339917246300921713 5969126 39 18341324591968471271 59755656 215 18267584615826718844 6698420 124 18056483846830367921 9995097 60 18272651221194547620 > 566.03 19.49 3.58 1.26 21.36 0.04 -0.62 4 -1.41 -8.88 -0.19 1.57 0.12 3.62 > 1237.728 > 306.3 > 2 5 10 $$$$