60427325 -OEChem-04242404353D 46 49 0 0 0 0 0 0 0999 V2000 -6.6068 1.8933 -0.5356 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5814 -0.6417 0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6698 1.5191 0.4410 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2961 -0.8192 -0.1630 N 0 0 0 0 0 0 0 0 0 0 0 0 6.3548 -1.6302 -0.3733 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2876 0.3710 0.1191 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2162 -0.7434 -0.0144 N 0 0 0 0 0 0 0 0 0 0 0 0 5.1322 0.2513 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4115 -0.2805 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 -0.8073 -0.1275 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 -1.9195 -0.3975 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8866 1.5981 0.2943 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2337 -2.0008 -0.3458 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5237 0.5670 0.0263 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1749 -0.7910 -0.0582 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8438 -1.9840 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0051 2.4273 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4992 0.1061 0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3011 1.9230 0.2969 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9360 0.3483 0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0368 0.3692 0.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3821 1.1310 -0.1601 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7545 0.8842 -0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 -1.1658 0.4771 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2437 -0.3877 0.0957 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3606 -1.4126 0.4354 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0254 3.1631 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9983 -1.9683 0.3755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -2.9192 -0.5836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9004 2.0285 0.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 -2.9544 -0.5445 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5345 0.1849 -0.0740 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2936 -2.9063 -0.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8628 3.4846 0.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1506 2.5923 0.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5273 1.3277 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6620 -1.6316 -0.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9520 2.0996 -0.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3423 -1.9830 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6695 -2.4215 0.6867 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 3.8450 -1.0680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3793 3.1194 -1.7091 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5134 3.5823 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6107 -2.6969 -0.3446 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7517 -2.2318 1.4097 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.0901 -1.9911 0.2938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 1 27 1 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 21 2 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 6 10 2 0 0 0 0 6 20 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 37 1 0 0 0 0 8 9 1 0 0 0 0 8 12 2 0 0 0 0 9 14 2 0 0 0 0 10 13 1 0 0 0 0 11 29 1 0 0 0 0 12 17 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 19 1 0 0 0 0 14 32 1 0 0 0 0 15 16 1 0 0 0 0 15 20 2 0 0 0 0 16 33 1 0 0 0 0 17 19 2 0 0 0 0 17 34 1 0 0 0 0 18 21 1 0 0 0 0 18 22 2 0 0 0 0 18 24 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 22 23 1 0 0 0 0 22 38 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 39 1 0 0 0 0 25 26 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 60427325 > 0.8 > 2 14 26 19 17 4 33 9 27 18 20 8 7 21 29 5 13 32 23 3 34 31 22 25 15 35 24 12 11 28 1 6 10 30 16 > 40 1 -0.36 10 0.29 11 0.04 12 -0.15 13 -0.15 14 -0.15 15 0.12 16 -0.15 17 -0.15 18 0.09 19 -0.15 2 -0.36 20 0.16 21 0.54 22 -0.15 23 0.08 24 -0.15 25 0.08 26 -0.15 27 0.28 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.37 38 0.15 39 0.15 4 0.33 40 0.15 5 -0.57 6 -0.62 7 -0.55 8 -0.15 9 0.23 > 6 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 7 donor 3 4 5 11 cation 3 4 6 10 cation 5 4 5 8 9 11 rings 6 18 22 23 24 25 26 rings 6 6 10 13 15 16 20 rings 6 8 9 12 14 17 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 039A0C3D00000002 > 105.596 > 50.901 > 10 15 18261391191528999858 10050765 1 18124599682363977995 10299344 5 17704075114008113335 10638233 991 16630527362299897176 10835480 77 18338513045830268237 11007060 377 18260554424742055891 11315181 36 18273217491922372073 11719270 70 18272647914149435598 11991303 11 17203321251624803734 125118 31 18261114058711965188 12516196 113 18343021090400539473 14461889 52 18334576884355049874 14556957 393 17060627672265752401 14849402 71 18059016201832981545 14856354 85 15913325819328363165 14933364 13 18410856559645077316 150020 25 18411139108437458943 15183329 4 15554726672680550620 15419008 145 18189885445524317200 15849732 13 18410012156411360990 18335252 98 18341617044011262475 18608769 82 18339926025978738059 19611394 137 18115880774858534139 20157964 124 18344149190095496134 20281389 69 18407760330622123569 21049683 271 18272370918675922161 21130935 74 18260547775537082659 21315763 28 18410011022313335842 21521721 280 18130792286687025106 22224240 67 18113616806848961498 23081809 10 16271934765973414058 23424782 7 18409451418487656339 23559900 14 18341324561640189889 23569943 247 11383020110992070596 255183 451 17486223215242946870 335507 130 18340205288292332823 3383291 50 17603877749483642579 34797466 226 17703799123888925142 4073 2 18114186379911063402 4325135 7 18272653471493621166 444735 82 18334298708198377148 59682541 35 18338802324783661587 6201320 215 15214119913984738703 6691757 9 15864078676245643873 9831232 110 18199756834748149854 > 538.69 25.6 2.61 0.7 6.96 1.07 0.01 5.15 -0.22 0.77 0.31 0.18 0.07 2.13 > 1194.477 > 289.2 > 2 5 10 $$$$