44202767 -OEChem-04262418433D 81 85 0 1 0 0 0 0 0999 V2000 2.9883 -0.4374 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2870 0.9069 0.4648 O 0 0 0 0 0 0 0 0 0 0 0 0 5.5465 4.4324 0.8698 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1308 -2.9944 2.3666 O 0 0 0 0 0 0 0 0 0 0 0 0 4.3961 2.0994 -0.2100 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3684 0.0142 -2.1256 N 0 0 2 0 0 0 0 0 0 0 0 0 1.5944 -2.4533 0.6083 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0385 -5.2405 -1.5030 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1012 1.7979 -1.2062 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7671 0.3057 -0.9504 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9608 2.3998 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0403 -0.3446 -2.1276 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1652 3.0184 -1.0418 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8266 2.6348 -1.3664 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0660 1.0620 0.4495 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2549 -0.6655 0.5419 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2682 0.0565 1.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2011 3.7617 -0.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 -0.7634 -1.1229 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8278 2.2566 -2.1824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9586 -0.1895 -3.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5675 -1.6671 1.2312 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5922 -0.2179 2.5089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3735 -0.0768 -0.7011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8803 -1.9276 2.5651 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8894 -1.2041 3.2027 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3228 1.0103 0.1717 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -0.5274 -1.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5011 1.6467 0.5619 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7804 0.1091 -0.7932 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7299 1.1960 0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4704 -3.0520 1.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9521 1.8558 0.4848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 -3.8102 0.2540 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6348 1.4218 1.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4476 2.9255 -0.2605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7549 -3.9647 0.5308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1351 -4.3702 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8131 2.0577 2.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6259 3.5615 0.1306 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3087 3.1275 1.2670 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5237 -4.6821 -0.3713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7183 -5.0695 -1.7387 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6737 1.8777 -2.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1603 0.2573 -0.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8628 3.4919 -0.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6029 2.0503 0.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 -1.4334 -2.1427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 0.0014 -3.0500 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4728 3.7509 -1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1637 2.5257 -0.5064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2854 2.3987 -2.2846 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0802 3.6989 -1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9806 3.1209 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6990 4.5196 -0.8165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -0.8999 -0.2040 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3167 -1.7712 -1.4954 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6208 1.5812 -1.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2836 2.9594 -2.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0947 1.6598 -2.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4272 0.4088 -4.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 0.1481 -3.4848 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9208 -1.2390 -3.7660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3851 0.3261 3.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3964 -2.7174 3.1311 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1411 -1.4213 4.2369 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -2.4191 -0.4048 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2303 4.9159 1.3639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3767 1.3554 0.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6562 -1.3736 -1.8632 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4443 2.4890 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7299 -0.2553 -1.1783 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2623 0.5894 2.2136 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9279 3.2765 -1.1489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2148 -3.5388 1.4160 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1862 -4.3086 -1.1582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3448 1.7199 2.8971 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0119 4.3945 -0.4495 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2261 3.6226 1.5714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5854 -4.8289 -0.2028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3488 -5.5307 -2.6485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 15 2 0 0 0 0 3 18 1 0 0 0 0 3 68 1 0 0 0 0 4 32 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 15 1 0 0 0 0 6 12 1 0 0 0 0 6 19 1 0 0 0 0 6 21 1 0 0 0 0 7 22 1 0 0 0 0 7 32 1 0 0 0 0 7 67 1 0 0 0 0 8 42 2 0 0 0 0 8 43 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 14 1 0 0 0 0 9 44 1 0 0 0 0 10 12 1 0 0 0 0 10 45 1 0 0 0 0 11 46 1 0 0 0 0 11 47 1 0 0 0 0 12 48 1 0 0 0 0 12 49 1 0 0 0 0 13 18 1 0 0 0 0 13 20 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 17 1 0 0 0 0 16 17 2 0 0 0 0 16 22 1 0 0 0 0 17 23 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 24 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 58 1 0 0 0 0 20 59 1 0 0 0 0 20 60 1 0 0 0 0 21 61 1 0 0 0 0 21 62 1 0 0 0 0 21 63 1 0 0 0 0 22 25 2 0 0 0 0 23 26 2 0 0 0 0 23 64 1 0 0 0 0 24 27 2 0 0 0 0 24 28 1 0 0 0 0 25 26 1 0 0 0 0 25 65 1 0 0 0 0 26 66 1 0 0 0 0 27 29 1 0 0 0 0 27 69 1 0 0 0 0 28 30 2 0 0 0 0 28 70 1 0 0 0 0 29 31 2 0 0 0 0 29 71 1 0 0 0 0 30 31 1 0 0 0 0 30 72 1 0 0 0 0 31 33 1 0 0 0 0 32 34 1 0 0 0 0 33 35 2 0 0 0 0 33 36 1 0 0 0 0 34 37 2 0 0 0 0 34 38 1 0 0 0 0 35 39 1 0 0 0 0 35 73 1 0 0 0 0 36 40 2 0 0 0 0 36 74 1 0 0 0 0 37 42 1 0 0 0 0 37 75 1 0 0 0 0 38 43 2 0 0 0 0 38 76 1 0 0 0 0 39 41 2 0 0 0 0 39 77 1 0 0 0 0 40 41 1 0 0 0 0 40 78 1 0 0 0 0 41 79 1 0 0 0 0 42 80 1 0 0 0 0 43 81 1 0 0 0 0 M END > 44202767 > 1.2 > 1 8 20 29 27 33 31 14 9 19 46 22 11 53 56 23 10 47 39 51 21 32 16 42 37 17 5 38 41 34 43 15 4 26 25 28 45 13 2 55 7 12 40 54 6 52 24 3 44 49 48 50 30 35 18 36 > 56 1 -0.36 10 0.28 11 0.3 12 0.27 13 0.3 15 0.54 16 0.08 17 0.09 18 0.28 19 0.41 2 -0.57 21 0.27 22 0.12 23 -0.15 24 -0.14 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 -0.15 32 0.54 34 0.09 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 40 -0.15 41 -0.15 42 0.16 43 0.16 5 -0.66 6 -0.81 64 0.15 65 0.15 66 0.15 67 0.37 68 0.4 69 0.15 7 -0.55 70 0.15 71 0.15 72 0.15 73 0.15 74 0.15 75 0.15 76 0.15 77 0.15 78 0.15 79 0.15 8 -0.62 80 0.15 81 0.15 > 11 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 6 cation 1 7 donor 1 8 acceptor 6 16 17 22 23 25 26 rings 6 24 27 28 29 30 31 rings 6 33 35 36 39 40 41 rings 6 8 34 37 38 42 43 rings > 43 > 3 > 0 > 0 > 0 > 0 > 1 > 2 > 02A27B0F00000001 > 158.7358 > 60.899 > 10079526 1005 18341047415884915147 10190108 129 17895197667273128972 10952577 141 17824851012201985588 11505856 67 18056185002815391071 12788726 201 17977656838266493950 13782708 43 12612751315855313305 14068700 675 17470720478461845678 14294032 229 18270407208457887443 14395042 70 17984720917438896075 15264996 19 18193285302052333181 15297060 5 18202278091581299778 15392192 104 18337965498431203321 15420108 30 18335699489757738310 15684973 49 18058718226008521263 15950262 2 16484683758993399050 16096371 109 18194403291220241107 16112460 7 18042953445215882974 19309040 13 18272931648098979374 1979834 28 18192993717107671115 21796203 349 17679561386698461290 21814621 53 17773603913671549732 23569914 2 17058060437401023496 27425 322 18272371966568145413 3178227 256 17676765402002231488 3388396 114 16897651783585244829 394071 54 18122345675907767707 4112364 45 18336827494863732981 50150288 127 18123201357008516859 5109719 28 18341345405496259529 5776283 40 18196680443941155550 9896288 288 18120662580354828935 > 841.52 17.77 6.88 2.61 25.1 7.54 0.22 -29.21 8.34 0.67 -1.28 -1.63 0.98 -4.31 > 1820.933 > 457.2 > 2 5 10 $$$$