46907753 -OEChem-03282417483D 47 49 0 0 0 0 0 0 0999 V2000 5.7192 -2.0214 -0.6050 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6902 0.2861 0.3656 N 0 0 0 0 0 0 0 0 0 0 0 0 6.9163 -0.2714 -1.4985 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8081 1.5091 -0.2813 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5872 -0.6401 0.7859 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.7708 -1.5111 -0.2597 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5861 0.1089 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6957 -0.5939 1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8714 1.3023 -0.1564 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2925 -0.9046 0.9716 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4785 0.9517 -0.6788 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0616 -0.8417 -0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2965 0.3898 0.2863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 0.5892 0.1346 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5381 1.5763 -0.3411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7523 -0.5070 0.6933 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8116 0.6969 0.0531 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5923 -0.4532 -0.0630 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9810 -0.3487 -0.1416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4197 1.9518 0.0907 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5892 0.9063 -0.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8084 2.0564 0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1488 -2.8194 -0.3074 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2145 -1.4123 -0.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4848 0.4698 0.9926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1631 -1.5163 1.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5950 0.0662 2.3693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7608 2.0758 0.6161 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4506 1.7651 -0.9621 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 -1.2562 1.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3146 -1.7190 0.2386 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5504 0.2959 -1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0208 1.8890 -1.0155 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2992 -0.8200 -2.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2367 0.6889 -1.4308 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2954 -1.3397 1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9010 2.4773 -0.8252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1096 -1.4232 -0.1215 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 2.8709 0.2048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6648 1.0409 -0.1606 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2821 3.0333 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4907 -2.9140 -1.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5817 -3.0231 0.6078 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8939 -3.6183 -0.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6319 -0.9475 0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5222 -0.8431 -1.2268 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6836 -2.3988 -0.4289 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 10 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 4 13 2 0 0 0 0 4 15 1 0 0 0 0 5 13 1 0 0 0 0 5 16 2 0 0 0 0 6 19 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 12 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 37 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 19 1 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 20 22 2 0 0 0 0 20 39 1 0 0 0 0 21 22 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 47 1 0 0 0 0 M END > 46907753 > 0.8 > 1 9 10 18 26 25 6 20 11 7 4 19 29 12 8 17 21 24 5 30 14 2 23 3 27 22 16 28 15 13 > 28 1 -0.57 10 0.37 11 0.37 12 0.57 13 0.72 15 0.16 16 0.16 18 -0.15 19 0.1 2 -0.84 20 -0.15 21 -0.15 22 -0.15 23 0.37 24 0.37 3 -0.8 34 0.37 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 5 -0.62 6 -0.84 7 0.06 > 5.2 > 8 1 1 acceptor 1 3 donor 1 5 acceptor 1 6 cation 4 2 4 5 13 cation 6 17 18 19 20 21 22 rings 6 2 7 8 9 10 11 rings 6 4 5 13 14 15 16 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 02CBC16900000001 > 92.0768 > 40.596 > 10299344 5 18333733506985019587 10595046 47 18334574641986332464 11315181 36 18343022194792853065 11524674 6 16559031614915509599 11545043 162 17988918972887159425 117089 54 17974574903617842779 11963148 33 18412819200908178406 11991303 11 15357987797221685819 12107183 9 17542214667031964225 12166972 35 18409732880384851424 12236239 1 18335419066874240265 12516196 113 18343017800629774672 12596602 18 18131913766966908440 13288520 33 18412825803063000837 13533116 47 18337954618203466668 13668630 136 17918281926735039670 13782708 43 17632007650130136135 13862211 1 18186795868487222312 14461889 52 18269264824608091376 14528608 73 18186521003744845744 14931854 50 18041827516020112311 15048467 5 8502377728238256127 15183329 4 18113053830993432203 15250474 111 18187911864258276075 15352257 5 18131918151986482446 15510794 2 17917709081124213998 15716309 27 17489868267532852863 15778101 99 18270684152407481401 16087824 20 18335977560292797269 17834072 33 18261108577805862873 17844677 252 18272093802784847120 17857418 61 18333725840921973035 18222031 100 18040991860521336976 18335252 98 18202282537473246050 18681886 176 18411416237377017656 18927931 339 18410012152823443759 20028762 73 18410851075241638714 21150785 3 18041001765153329974 21236236 1 18408885140366857027 21267235 1 18335986454567770787 21623969 137 16989130846099910542 21641784 216 15864923010917763118 21709351 56 17967246503724560221 220451 1 18260268508025232265 2297311 6 18273215287924004873 2303208 19 17632857533757732538 23035841 295 18412544319211460659 23081809 10 17458341901551692728 23402539 116 18408880737682779453 23522609 53 17970089767679896228 23536379 177 18272370845581836616 23559900 14 18267857458415315977 23569943 247 18048317743679394306 24771293 8 18114180878569958844 29717793 49 18408325480131687044 3004659 81 18260829302269035028 335352 9 18408879634741257037 34797466 226 17846502581905768144 397830 11 17273397572975126938 4073 2 18113624520736507754 4325135 7 18334011701081573807 4340502 62 16056881334178405540 465052 167 17846500323053105428 497634 4 18334854992203870733 5104073 3 18271526502847090129 5283156 175 18335138713801469543 559249 180 18409162204649492357 59755656 215 18343584006110494534 7495541 125 17988358273201364433 9996256 80 18410009935781438593 999808 66 17968105270062372091 > 463.13 19.35 2.11 0.94 3.28 0.46 -0.04 7.57 3.9 -2.85 0.26 1.39 0.17 -0.44 > 991.309 > 253.9 > 2 5 10 $$$$