24049021 -OEChem-04192421363D 45 48 0 0 0 0 0 0 0999 V2000 5.3507 -3.9606 1.2127 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5678 1.2315 -1.7580 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2273 -2.2372 1.9502 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2121 2.1804 0.0412 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4905 -0.5096 -0.5422 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5373 0.9809 -0.5507 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1588 2.1964 0.2797 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3849 0.2375 -0.6890 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6855 1.0029 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0551 3.2410 0.3739 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7057 3.3608 0.8927 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8635 0.6014 -0.9441 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2815 -1.1151 -1.2782 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0739 0.6401 -0.0952 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5347 4.3360 0.9515 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1058 4.3864 1.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 -0.6120 -0.3699 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2128 -1.0315 0.9230 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4554 -1.3238 -1.1282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8674 -0.7653 -0.4268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8293 -2.1627 1.4577 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0719 -2.4550 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7589 -2.8744 0.6994 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3698 -1.3819 0.7191 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7319 -0.4022 -1.4596 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7367 -1.6355 0.8323 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0988 -0.6559 -1.3463 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6012 -1.2725 -0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1128 3.1512 0.1595 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7689 3.4199 1.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4735 -1.1392 -2.0708 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2151 -1.4461 -1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0131 -1.8502 -0.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7780 1.3668 0.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1496 5.1833 1.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2896 5.2818 1.6817 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5025 -0.4894 1.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7082 -1.0191 -2.1403 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5879 -2.4882 2.4653 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7943 -3.0106 -1.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6928 -1.6643 1.5221 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3498 0.0780 -2.3566 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7720 -0.3734 -2.1504 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6670 -1.4674 -0.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4913 -2.4181 2.5598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 12 2 0 0 0 0 3 26 1 0 0 0 0 3 45 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 5 14 2 0 0 0 0 5 20 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 2 0 0 0 0 10 29 1 0 0 0 0 11 16 2 0 0 0 0 11 30 1 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 16 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 21 1 0 0 0 0 18 37 1 0 0 0 0 19 22 2 0 0 0 0 19 38 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 23 2 0 0 0 0 21 39 1 0 0 0 0 22 23 1 0 0 0 0 22 40 1 0 0 0 0 24 26 1 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 27 28 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 M END > 24049021 > 0.8 > 7 24 2 26 15 11 6 23 29 22 27 18 25 9 5 28 16 12 17 10 13 14 4 30 3 8 21 1 31 19 20 > 42 1 -0.19 10 -0.18 11 -0.11 12 0.57 13 0.18 14 0.48 15 -0.15 16 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.18 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 0.15 3 -0.53 30 0.15 34 0.06 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.33 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.45 5 -0.63 6 -0.24 7 -0.2 8 -0.18 9 -0.09 > 4 > 8 1 2 acceptor 1 3 donor 1 4 cation 1 5 acceptor 5 4 6 7 8 9 rings 6 17 18 19 21 22 23 rings 6 20 24 25 26 27 28 rings 6 4 7 10 11 15 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 016EF57D00000007 > 77.3157 > 40.697 > 10074138 170 17838607864610669336 10411042 1 18343303630697840860 10622 236 17825100403445790682 10673678 19 17316498485098939788 11456790 92 18336555937314129995 117089 54 17978516338943895654 11796584 16 17676195880068202739 12107183 9 18201173078970543681 12342043 65 17896048796868392355 12422481 6 17274545313106998831 12553582 1 18201721764393082516 12760667 363 18337669715995503399 12788726 201 18339369561209350494 131258 43 18339656534282231782 13140716 1 18201156529855513944 13533116 47 18337111280347791051 13540713 5 18192730964078455524 13782708 43 18260545676094614103 13955234 65 18125439958530347377 14866123 147 18194120703709960977 14950920 106 18054534619225763835 15042514 8 18126287428539394852 15475509 35 18116722996333656579 15927050 60 17909546499772641606 16992752 21 18341339882194274918 17349148 13 17775293789506550047 17492 89 18196658389574389638 1813 80 18131633378458466100 18222031 100 18130785659388684183 18681886 176 15624270920598221157 19301679 30 18198911301273180863 19319366 153 18192437583367517500 1979834 28 17418100901198923191 20832881 197 18408321077821805179 21033648 29 16199874960380321577 21033650 10 16009021745100845877 21065201 7 17241033414816775861 21421861 104 18269829981726906992 21703447 108 18410848863697277024 22033318 11 17913806927543015425 23559900 14 17895470423560427247 244849 19 18117810340139813253 3004659 81 18113617867763840974 314194 84 18411418444774111831 32027 91 18410003365051714131 3421961 26 18341048618006141801 345986 75 18263630784671421498 3472631 163 8862358965023499666 34797466 226 16588308358182854487 376196 1 16551713492590536584 3886686 26 16972797313418445910 4073 2 17905047302929665979 463206 1 18410005555015906999 465052 167 18410015429076889230 5104073 3 18272653415627599633 5219985 13 9727337048521878698 6679774 75 17903899395864139856 6697151 62 18269534131784488733 7808743 9 9078243657931685118 79837 15 17407120959066752784 8863177 126 18116441521525965219 9841814 1 18272656795666595405 > 547.25 14.12 5 1.48 18.34 5.22 -0.09 -18.23 -1.01 -5.83 -2.84 0.23 -0.54 -0.32 > 1218.916 > 293.4 > 2 5 10 $$$$