60187410 -OEChem-04242408393D 81 85 0 1 0 0 0 0 0999 V2000 0.0667 -1.3494 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5705 2.2393 1.0697 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3784 -0.9237 1.5983 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3399 -1.6971 0.6733 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4912 -3.2844 -0.5572 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8779 0.1091 1.6678 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3664 2.2323 1.2683 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2610 -3.6695 0.0794 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1497 -1.9613 0.4352 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8366 -2.4640 -0.2180 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8958 -0.9908 1.6137 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1780 -0.1968 2.2531 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0682 -3.2381 0.7405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0297 -3.1424 0.8628 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3824 1.6716 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6861 1.3819 1.0929 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9140 1.5389 -0.7714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4141 2.0721 -0.8126 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1775 -1.0887 -2.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7070 0.9774 -1.8561 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7308 2.4855 0.4812 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3813 -0.2541 -2.4661 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2732 -0.1250 1.1911 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4670 0.7570 3.4052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4550 2.5679 2.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3769 2.2532 -1.8289 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8306 1.6974 -2.2981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9647 3.0550 0.8157 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2015 -0.7265 -3.5069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2253 -4.9856 -0.5718 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4610 -2.9216 0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6156 2.8213 -1.5107 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9040 3.2135 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6321 1.2060 -3.3267 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3185 -0.0060 -3.9302 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4960 -0.9106 0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1207 -0.5375 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0237 -0.4986 -0.5841 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2731 0.2476 1.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1761 0.2864 -0.6177 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8009 0.6595 0.5723 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0327 1.4989 0.5369 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7021 -1.4184 -0.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0941 -3.1209 -1.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8978 -0.5526 1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9148 -1.5137 2.5776 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1437 -1.2044 2.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3518 -2.6065 1.5888 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4402 -4.1160 1.1526 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6302 -3.6508 1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0460 -2.8171 1.0978 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1109 -3.8779 0.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7220 -0.5409 -2.3869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1398 -2.0320 -2.6458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9238 -0.5217 0.2321 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6377 0.8934 1.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6663 1.7856 3.0939 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3524 0.4205 3.9566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6296 0.7798 4.1118 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 2.1708 3.1831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 2.1276 3.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4928 3.6568 2.7639 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1684 1.9555 -2.8526 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0921 2.6521 -1.8461 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1945 3.3699 1.8281 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9740 -1.6692 -3.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0282 -5.7461 0.1893 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1709 -5.2172 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4236 -4.9918 -1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3595 2.9567 -2.2913 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8721 3.6523 0.0208 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4987 1.7708 -3.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9396 -0.3906 -4.7338 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0480 -0.8641 0.8957 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7129 -0.8556 2.7852 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5373 -0.7644 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7512 0.5307 2.7301 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5757 0.6043 -1.5771 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0206 2.1800 -0.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1155 2.1189 1.4361 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9200 0.8618 0.4675 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 19 1 0 0 0 0 2 16 2 0 0 0 0 3 23 1 0 0 0 0 3 74 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 31 2 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 15 1 0 0 0 0 7 21 1 0 0 0 0 7 25 1 0 0 0 0 8 13 1 0 0 0 0 8 30 1 0 0 0 0 8 31 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 43 1 0 0 0 0 10 13 1 0 0 0 0 10 44 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 23 1 0 0 0 0 12 24 1 0 0 0 0 12 47 1 0 0 0 0 13 48 1 0 0 0 0 13 49 1 0 0 0 0 14 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 15 16 1 0 0 0 0 15 17 2 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 18 26 2 0 0 0 0 19 22 1 0 0 0 0 19 53 1 0 0 0 0 19 54 1 0 0 0 0 20 22 1 0 0 0 0 20 27 2 0 0 0 0 21 28 2 0 0 0 0 22 29 2 0 0 0 0 23 55 1 0 0 0 0 23 56 1 0 0 0 0 24 57 1 0 0 0 0 24 58 1 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 25 61 1 0 0 0 0 25 62 1 0 0 0 0 26 32 1 0 0 0 0 26 63 1 0 0 0 0 27 34 1 0 0 0 0 27 64 1 0 0 0 0 28 33 1 0 0 0 0 28 65 1 0 0 0 0 29 35 1 0 0 0 0 29 66 1 0 0 0 0 30 67 1 0 0 0 0 30 68 1 0 0 0 0 30 69 1 0 0 0 0 32 33 2 0 0 0 0 32 70 1 0 0 0 0 33 71 1 0 0 0 0 34 35 2 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 36 37 2 0 0 0 0 36 38 1 0 0 0 0 37 39 1 0 0 0 0 37 75 1 0 0 0 0 38 40 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 42 1 0 0 0 0 42 79 1 0 0 0 0 42 80 1 0 0 0 0 42 81 1 0 0 0 0 M END > 60187410 > 1 > 1 5 64 87 24 85 69 66 2 70 14 40 18 74 80 6 52 45 10 48 35 76 3 49 54 29 53 9 77 78 84 46 51 63 82 55 81 30 42 68 12 26 36 21 75 34 61 86 47 41 33 32 72 16 7 73 65 71 59 25 19 37 11 43 39 58 83 20 28 38 57 44 56 13 50 79 67 17 22 31 8 23 27 15 4 60 62 > 51 1 -0.56 10 0.28 11 0.3 12 0.3 13 0.3 15 -0.24 16 0.71 17 -0.05 19 0.42 2 -0.57 20 0.05 21 -0.15 22 -0.14 23 0.28 25 0.26 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.68 30 0.3 31 0.78 32 -0.15 33 -0.15 34 -0.15 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 -0.15 4 -0.23 40 -0.15 41 -0.14 42 0.14 5 -0.57 6 -0.66 63 0.15 64 0.15 65 0.15 66 0.15 7 0.05 70 0.15 71 0.15 72 0.15 73 0.15 74 0.4 75 0.15 76 0.15 77 0.15 78 0.15 8 -0.66 > 8.2 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 3 donor 1 5 acceptor 1 7 cation 5 7 15 17 18 21 rings 6 18 21 26 28 32 33 rings 6 20 22 27 29 34 35 rings 6 36 37 38 39 40 41 rings > 42 > 3 > 0 > 0 > 0 > 0 > 1 > 1 > 0396631200000001 > 130.2166 > 50.837 > 11135609 12 17749953254584452481 11421498 54 17097796795838206839 11513181 2 18127953240084742446 11578080 2 16486982837696165262 12156800 1 18339655485998806038 12422481 6 18336254699995560553 12633257 1 18342450482757754721 13165054 342 18191586565631411116 13726171 33 17906763605646691581 13751561 76 17988366970430718551 14004853 49 18263944158534068561 15328829 1 17749117707794534732 19315092 285 15720255996901579899 20764821 26 18334849559122742039 22223350 30 18341067292761886735 3052486 1 18264781032552322231 392239 28 18127669570315829330 513532 50 17703796903053502143 550186 7 16612798029328766344 > 820.05 10.8 4.68 3.41 8.66 4.01 -1.7 -1.45 4.85 2.3 -0.11 -5.56 -1.3 -0.44 > 1772.448 > 450.6 > 2 5 10 $$$$