60190486 -OEChem-04242416473D 70 75 0 1 0 0 0 0 0999 V2000 8.7638 -0.7995 0.3126 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0539 -4.8867 -2.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6996 -3.1618 0.6561 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8785 -2.5138 0.9595 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6726 4.9420 0.9147 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3997 1.9572 0.2755 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1537 -1.8215 -0.4287 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2163 -3.3696 -0.2311 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2195 -0.9295 0.2910 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5704 -0.0788 -0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1027 1.2679 -0.8256 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3853 0.7035 1.0537 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7186 -0.5224 -0.9978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5923 -1.2483 -0.1782 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1450 -2.5338 -0.3750 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2501 -2.9812 -0.6527 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9694 -1.2888 0.1559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 2.8859 0.9063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -2.6397 0.0974 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4110 -3.5499 -2.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 -2.0540 0.2033 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9537 -0.3465 0.5209 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4512 4.1638 0.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6428 -3.0810 0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2598 -0.7757 0.7863 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 -2.1226 0.7022 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4475 5.1314 0.1624 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5914 4.3745 -0.6543 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6358 -0.8961 0.2968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5840 6.3098 -0.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7281 5.5531 -1.3880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7244 6.5208 -1.3464 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3617 -2.0839 0.2071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3044 0.3244 0.3916 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1623 -3.9075 0.8565 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6473 5.9831 0.8985 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7560 -2.0511 0.2121 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6989 0.3572 0.3965 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4247 -0.8306 0.3067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7329 1.5424 -1.8209 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1921 1.3655 -0.8624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1954 0.5763 1.7844 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 0.5165 1.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5182 -0.6911 -2.0637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4901 0.2472 -0.9579 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4988 -3.7626 0.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9448 3.1455 1.9060 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3182 2.4643 1.0936 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1877 -4.3760 -0.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1473 -2.9760 -2.8086 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4663 -3.5665 -2.3542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7232 0.7093 0.6053 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8405 -4.1434 0.2880 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0127 -0.0410 1.0617 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7786 -0.0183 0.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0626 -5.2314 -2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3833 3.6314 -0.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1528 7.1053 -0.5881 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6161 5.7174 -1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8320 7.4381 -1.9181 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9002 -3.0583 0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7508 1.2573 0.4620 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2241 -4.0387 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6000 -4.4892 1.5950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0133 -4.2755 -0.1643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4685 5.6649 1.5493 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2516 6.9137 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0717 6.1237 -0.1014 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3224 -2.9748 0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2199 1.3072 0.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 20 1 0 0 0 0 2 56 1 0 0 0 0 3 21 2 0 0 0 0 4 26 1 0 0 0 0 4 35 1 0 0 0 0 5 27 1 0 0 0 0 5 36 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 7 21 1 0 0 0 0 8 15 1 0 0 0 0 8 19 1 0 0 0 0 8 49 1 0 0 0 0 9 21 1 0 0 0 0 9 29 1 0 0 0 0 9 55 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 14 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 16 20 1 0 0 0 0 16 46 1 0 0 0 0 17 19 2 0 0 0 0 17 22 1 0 0 0 0 18 23 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 24 1 0 0 0 0 20 50 1 0 0 0 0 20 51 1 0 0 0 0 22 25 2 0 0 0 0 22 52 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 26 2 0 0 0 0 24 53 1 0 0 0 0 25 26 1 0 0 0 0 25 54 1 0 0 0 0 27 30 2 0 0 0 0 28 31 1 0 0 0 0 28 57 1 0 0 0 0 29 33 2 0 0 0 0 29 34 1 0 0 0 0 30 32 1 0 0 0 0 30 58 1 0 0 0 0 31 32 2 0 0 0 0 31 59 1 0 0 0 0 32 60 1 0 0 0 0 33 37 1 0 0 0 0 33 61 1 0 0 0 0 34 38 2 0 0 0 0 34 62 1 0 0 0 0 35 63 1 0 0 0 0 35 64 1 0 0 0 0 35 65 1 0 0 0 0 36 66 1 0 0 0 0 36 67 1 0 0 0 0 36 68 1 0 0 0 0 37 39 2 0 0 0 0 37 69 1 0 0 0 0 38 39 1 0 0 0 0 38 70 1 0 0 0 0 M END > 60190486 > 1 > 1 60 92 102 94 95 54 77 97 99 34 57 98 58 90 5 85 100 51 22 52 78 50 40 29 65 96 30 23 88 43 41 24 53 44 10 87 69 7 56 67 66 47 31 74 71 8 42 38 32 3 17 101 72 68 4 48 9 36 79 13 62 86 26 15 25 39 75 16 45 46 64 19 61 73 82 21 12 84 59 89 49 37 76 27 6 91 33 103 20 55 93 80 18 35 28 14 83 11 70 81 63 2 > 52 1 -0.19 10 0.16 11 0.21 12 0.21 13 0.3 14 -0.16 15 -0.33 16 0.48 18 0.41 19 -0.15 2 -0.68 20 0.28 21 0.69 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.08 27 0.08 28 -0.15 29 0.12 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.28 36 0.28 37 -0.15 38 -0.15 39 0.19 4 -0.36 49 0.27 5 -0.36 52 0.15 53 0.15 54 0.15 55 0.37 56 0.4 57 0.15 58 0.15 59 0.15 6 -0.69 60 0.15 61 0.15 62 0.15 69 0.15 7 -0.66 70 0.15 8 0.03 9 -0.55 > 9.2 > 15 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 cation 1 8 donor 1 9 donor 4 6 10 11 12 rings 5 8 14 15 17 19 rings 6 17 19 22 24 25 26 rings 6 23 27 28 30 31 32 rings 6 29 33 34 37 38 39 rings 6 7 10 13 14 15 16 rings > 39 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 03966F1600000001 > 133.0083 > 76.308 > 10050765 1 18120654626750753482 10653451 467 18342453708579348201 11445158 3 18196653123918079071 12107183 9 17400916896368059745 12741549 16 17967252023036941791 12925494 130 17907287755450889354 14068700 675 18187368752874085614 14190465 44 17978204099336522240 14394314 77 18122067765274189412 14849402 71 18049732003532016403 14937079 2 18196376042534558451 14955137 171 18264491869721808643 15198563 99 18410571760543470109 15347591 1 17905047307795404451 15400415 2 17472133973901421596 16993438 75 18191590739775237928 23845131 108 17615403662676859621 24771293 8 18201728315183852075 25019877 29 17131840901265687719 550186 72 18338237063884886828 6677587 24 15076171714556281789 9896288 288 18263923237848733074 > 751.93 15.08 10.62 1.19 22.66 23.14 -0.45 -18.65 5.63 -10.08 -2.75 -0.49 -0.13 2.57 > 1655.711 > 408.8 > 2 5 10 $$$$