60193596 -OEChem-05132405223D 73 78 0 1 0 0 0 0 0999 V2000 -5.8649 2.3958 0.5827 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0734 -4.5834 -1.3113 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6573 3.4998 0.8889 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1186 -2.4273 -0.2434 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.4944 1.6962 -1.0553 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4178 -0.7866 0.2021 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0854 4.1282 -0.1348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0294 0.0605 -0.7769 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4203 -1.4184 -1.1793 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4430 0.0783 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8812 0.5384 0.4302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3188 0.9844 -1.9856 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6017 -2.4894 -0.2714 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1387 -1.0947 -0.1602 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5172 -3.7267 -0.4364 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8589 -3.7918 0.2718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3543 0.7811 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8162 1.1741 -2.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3463 1.1547 -0.1014 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7470 -3.6513 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5540 -5.1413 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5740 0.5793 0.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2087 -3.1912 -1.4964 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0796 -4.1823 2.3045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5933 -5.1506 1.2376 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9072 1.9480 -1.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2489 2.5634 -0.0824 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 -1.7187 0.5908 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7018 1.3373 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3684 3.3340 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5775 2.7278 0.5789 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5158 2.9046 -0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8882 3.9326 1.3438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8736 4.7162 0.8352 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8678 2.8192 1.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5095 -1.4946 -1.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0657 -1.6303 -2.1967 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4702 1.4783 0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8184 -0.1818 1.2559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1633 0.5921 -2.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1176 1.9764 -1.8284 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8878 -3.0401 0.6347 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0981 -4.5166 0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6264 -3.9725 -1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5391 -3.0188 -0.1085 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8253 1.2094 0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8601 -0.1730 -0.1087 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2708 0.2341 -2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9180 1.8892 -3.0737 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9281 -4.2658 2.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5750 -2.6181 2.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0113 -5.2668 -0.8656 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8460 -5.9660 0.2696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2758 -2.9759 -1.6102 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7198 -2.9033 -2.4324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7933 -3.3601 2.4325 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9639 -4.6707 3.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7367 -6.1592 1.6383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5632 -4.8065 0.8603 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4750 1.0113 -1.4141 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0068 2.4408 -2.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 3.0652 -0.3174 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2310 -1.7027 -0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0597 -2.7289 0.6947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8656 -1.4064 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6164 0.8150 0.8354 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2831 4.4179 0.2596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4563 -5.0175 -2.0925 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6181 4.1817 2.1006 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6635 5.7322 1.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6190 3.5848 1.4337 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2449 2.2396 0.3635 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7591 2.2108 2.1174 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 1 33 1 0 0 0 0 2 23 1 0 0 0 0 2 68 1 0 0 0 0 3 31 1 0 0 0 0 3 35 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 4 15 1 0 0 0 0 5 17 1 0 0 0 0 5 18 1 0 0 0 0 5 26 1 0 0 0 0 6 14 1 0 0 0 0 6 22 1 0 0 0 0 6 28 1 0 0 0 0 7 32 2 0 0 0 0 7 34 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 14 2 0 0 0 0 10 19 1 0 0 0 0 11 17 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 13 23 1 0 0 0 0 13 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 2 0 0 0 0 19 27 1 0 0 0 0 20 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 21 25 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 29 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 24 25 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 58 1 0 0 0 0 25 59 1 0 0 0 0 26 32 1 0 0 0 0 26 60 1 0 0 0 0 26 61 1 0 0 0 0 27 30 2 0 0 0 0 27 62 1 0 0 0 0 28 63 1 0 0 0 0 28 64 1 0 0 0 0 28 65 1 0 0 0 0 29 31 2 0 0 0 0 29 66 1 0 0 0 0 30 31 1 0 0 0 0 30 67 1 0 0 0 0 33 34 2 0 0 0 0 33 69 1 0 0 0 0 34 70 1 0 0 0 0 35 71 1 0 0 0 0 35 72 1 0 0 0 0 35 73 1 0 0 0 0 M END > 60193596 > 1 > 1 10 16 17 15 24 33 4 29 34 12 32 20 6 30 3 25 35 28 9 27 26 11 18 2 22 31 13 5 7 19 14 21 8 36 23 > 33 1 -0.08 10 -0.18 13 0.45 14 -0.33 15 0.27 17 0.27 18 0.27 2 -0.68 22 -0.15 23 0.28 26 0.45 27 -0.15 28 0.26 29 -0.15 3 -0.36 30 -0.15 31 0.08 32 0.2 33 -0.11 34 0.08 35 0.28 4 -0.81 5 -0.81 6 0.05 62 0.15 66 0.15 67 0.15 68 0.4 69 0.15 7 -0.57 70 0.15 8 0.18 9 0.27 > 8.6 > 13 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 cation 1 5 cation 1 6 cation 1 7 acceptor 5 1 7 32 33 34 rings 5 16 20 21 24 25 rings 5 6 10 14 19 22 rings 6 19 22 27 29 30 31 rings 6 4 8 9 10 13 14 rings 6 5 8 11 12 17 18 rings > 35 > 1 > 0 > 0 > 0 > 0 > 1 > 1 > 03967B3C00000001 > 86.4474 > 66.148 > 10411042 1 17405990648481893358 10675989 125 18053943944198558769 12422481 6 18193004935103728378 12788726 201 18123725790095972391 13140716 1 18337098026342732362 13540713 4 18271536385650986910 13692114 37 18335427842447019891 15081414 286 17838608968891777356 15142526 21 18339638924272836801 15347590 135 18343312457726651001 15439362 3 18270399378716409124 15775530 1 18337965549011332006 16993438 75 18337953518733498361 23845131 108 18408599232704633741 24771293 8 17770191914036370754 3178227 256 17831587470087937923 350125 39 17832699450786437492 4058900 60 18339086960376584968 4408954 87 18340506517021532987 6009941 240 16808670339365055495 653340 110 18337675346555106323 6697151 62 16894249311379940909 79837 15 18408602587158539825 86090 222 17247551100708285595 9658208 31 18337405863110976252 9777508 108 18409453600383770731 9896288 288 18265610069332272002 > 692.47 12.24 8.78 1.62 3.06 6.99 0.17 -18.29 -5.99 -9.84 -3.06 -0.98 0.63 2.9 > 1485.064 > 389.9 > 2 5 10 $$$$