70537437 -OEChem-05082403083D 68 72 0 1 0 0 0 0 0999 V2000 -6.4876 -4.3889 1.0350 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4860 -4.3899 -1.0357 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 2.3155 -0.1192 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6691 2.3148 0.1219 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7543 4.8659 -0.1278 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7555 4.8647 0.1251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7333 -2.5209 -0.3026 N 0 0 1 0 0 0 0 0 0 0 0 0 5.7331 -2.5215 0.3020 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.8051 -0.2683 -0.1265 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8050 -0.2685 0.1277 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.0861 -2.3237 -0.8372 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0864 -2.3241 0.8353 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0024 -1.2564 -0.2610 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0022 -1.2568 0.2607 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8570 -3.6444 -0.8129 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8571 -3.6449 0.8107 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5045 -1.5132 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5043 -1.5135 0.1589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6975 1.0296 -0.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6975 1.0295 0.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 -3.1273 1.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8038 -3.1283 -1.0323 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3952 -0.1839 -0.0623 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3949 -0.1840 0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8352 -4.2528 0.5835 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8339 -4.2538 -0.5854 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4458 2.3028 -0.0648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4462 2.3025 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6972 3.5758 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6978 3.5756 0.0317 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6963 -1.3909 -0.0300 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6957 -1.3911 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3945 4.7893 -0.0644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3956 4.7889 0.0631 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6953 5.9962 -0.0330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6967 5.9960 0.0306 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6320 -1.5702 -0.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0350 -1.9674 -1.8729 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6318 -1.5709 0.2515 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0363 -1.9676 1.8710 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1774 -0.6950 -1.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3524 -0.6119 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1781 -0.6953 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3515 -0.6126 -0.5575 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8896 -3.4879 -1.1422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3860 -4.3419 -1.5173 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8901 -3.4884 1.1390 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3868 -4.3421 1.5157 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2776 -2.0742 0.7540 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1930 -2.1104 -1.0245 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2765 -2.0748 -0.7527 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1934 -2.1104 1.0260 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2916 -2.4645 1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8059 -3.3497 1.4143 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2895 -2.4658 -1.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8041 -3.3507 -1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3959 -3.6368 1.2961 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2904 -5.2479 0.5708 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3941 -3.6381 -1.2988 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2891 -5.2490 -0.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3324 0.5957 -0.1437 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3324 0.5954 0.1444 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1801 -2.3623 -0.0512 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1794 -2.3624 0.0552 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2294 6.9424 -0.0581 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2311 6.9421 0.0546 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1487 3.9815 -0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1497 3.9802 0.1442 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 25 1 0 0 0 0 2 22 1 0 0 0 0 2 26 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 33 1 0 0 0 0 5 67 1 0 0 0 0 6 34 1 0 0 0 0 6 68 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 21 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 22 1 0 0 0 0 9 17 1 0 0 0 0 9 23 1 0 0 0 0 9 61 1 0 0 0 0 10 18 1 0 0 0 0 10 24 1 0 0 0 0 10 62 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 25 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 26 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 20 1 0 0 0 0 19 23 2 0 0 0 0 19 27 1 0 0 0 0 20 24 2 0 0 0 0 20 28 1 0 0 0 0 21 53 1 0 0 0 0 21 54 1 0 0 0 0 22 55 1 0 0 0 0 22 56 1 0 0 0 0 23 31 1 0 0 0 0 24 32 1 0 0 0 0 25 57 1 0 0 0 0 25 58 1 0 0 0 0 26 59 1 0 0 0 0 26 60 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 30 1 0 0 0 0 29 33 2 0 0 0 0 30 34 2 0 0 0 0 31 32 2 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 34 36 1 0 0 0 0 35 36 2 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 M END > 70537437 > 1 > 1 61 65 62 46 33 84 26 70 41 76 32 63 42 88 71 16 87 53 75 67 54 13 6 92 40 12 36 5 29 68 77 80 49 64 57 14 3 85 39 73 35 15 34 50 81 25 51 82 56 59 8 45 30 10 91 72 28 55 74 24 78 48 38 37 43 86 79 22 69 18 31 90 7 47 20 58 83 60 2 52 21 89 17 66 4 44 27 9 23 11 19 > 42 1 -0.56 10 -0.87 11 0.27 12 0.27 13 0.27 14 0.27 17 0.37 18 0.37 19 0.09 2 -0.56 20 0.09 21 0.55 22 0.55 23 0.1 24 0.1 25 0.28 26 0.28 27 0.4 28 0.4 29 0.09 3 -0.57 30 0.09 31 -0.15 32 -0.15 33 0.08 34 0.08 35 -0.15 36 -0.15 4 -0.57 5 -0.53 6 -0.53 61 0.4 62 0.4 63 0.15 64 0.15 65 0.15 66 0.15 67 0.45 68 0.45 7 -0.81 8 -0.81 9 -0.87 > 10.4 > 17 1 1 acceptor 1 10 cation 1 10 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 cation 1 8 cation 1 9 cation 1 9 donor 6 1 7 11 15 21 25 rings 6 19 20 23 24 31 32 rings 6 19 20 27 28 29 30 rings 6 2 8 12 16 22 26 rings 6 29 30 33 34 35 36 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 95 > 043450DD00000001 > 119.0291 > 86.317 > 10319688 140 18194402422866531693 10411042 1 18410571786133678211 11227688 84 18339627950637210031 117089 54 18411140229477534338 12539747 164 18269002985695071059 12758862 56 18334857213081979227 12841400 136 18410007758792981343 12857493 111 18410295808842259171 13248334 5 18122343750808110880 13692115 27 18272941500748654902 13785724 45 18411136965560001427 15274700 232 18197500610753899271 15324884 4 18054471842860320417 15400415 2 17041760886558040292 15773216 30 18119814861363609620 16087824 20 18050565141710912597 16990366 60 18335136535394344602 16991971 28 18410572898531117343 16992752 21 18338243678693510350 18393751 57 17186164162984744761 19301679 30 18410283714989261930 21130935 74 18048885388754860307 21927370 108 18410865334849371699 22311459 1 18122342372086640064 22899556 105 18338252526441840822 23523766 6 18335138725758080526 24771750 20 17683529811662487692 25242607 90 18341606040358642451 255183 451 18412544344364293902 3103668 31 18263076614142953757 32027 91 18264491861675667195 3383291 50 17907021668877932624 3627633 1 18337953372488578733 44280117 145 18266461998056099422 6697151 62 18193244556246527743 6698420 124 17266382371685198160 6700243 42 17770813163685347974 70251023 43 18409449227727151681 77188 2 18410855494535951205 > 685.72 20.02 10.78 0.82 0.01 13.8 0 -53.76 0.01 -0.01 0.01 0 -0.75 1.34 > 1485.746 > 369.4 > 2 5 10 $$$$