55694940 -OEChem-04192421073D 60 63 0 1 0 0 0 0 0999 V2000 -3.9700 -2.3486 -0.5592 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8080 0.7459 0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4877 -1.9530 -0.3188 N 0 0 0 0 0 0 0 0 0 0 0 0 3.0879 -0.8447 0.0931 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1679 -1.8393 0.8098 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4878 -3.0161 -0.5572 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2008 -2.1822 0.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -1.8763 -1.4271 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1846 -1.0461 1.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4403 -0.7305 -1.2171 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4578 -3.0764 0.6252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2055 -2.7404 -1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.1926 0.3253 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4003 0.7648 1.3351 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4202 -0.5001 -0.4527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3843 -1.5738 0.1926 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6125 1.4147 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6326 0.1498 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7287 1.1073 0.7887 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9770 -0.2391 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1657 0.8641 0.7293 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3646 -0.0979 0.4541 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7420 2.1087 0.9837 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9410 1.1467 0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1297 2.2500 0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 1.5121 -0.1518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4962 1.5997 -1.4821 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0528 2.1965 0.2732 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7681 2.3718 -2.3873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7810 2.9686 -0.6320 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3705 3.0563 -1.9622 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0086 -3.9932 -0.6345 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 -3.1399 0.9219 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5389 -2.1907 1.8129 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9605 -1.6588 -2.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9938 -2.8224 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7495 -1.3143 2.1350 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -0.1240 1.4412 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9268 0.2347 -1.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1756 -0.7615 -2.0295 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -3.8616 0.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 -3.3704 1.5751 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5323 -1.6997 -1.9779 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5819 -2.9887 -2.7435 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0885 -3.3822 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7524 -1.1538 1.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5500 1.0452 1.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3676 -1.2517 -1.2362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6868 2.1633 2.3502 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5023 -0.0913 -0.8253 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6724 1.6137 0.9689 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0142 -0.9462 0.2552 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1256 2.9765 1.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0215 1.2565 0.7024 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5786 3.2183 1.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3678 1.0620 -1.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3765 2.1330 1.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0846 2.4361 -3.4242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6685 3.4999 -0.3011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9386 3.6558 -2.6674 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 21 1 0 0 0 0 2 26 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 46 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 32 1 0 0 0 0 7 9 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 10 1 0 0 0 0 8 35 1 0 0 0 0 8 36 1 0 0 0 0 9 37 1 0 0 0 0 9 38 1 0 0 0 0 10 39 1 0 0 0 0 10 40 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 17 1 0 0 0 0 14 47 1 0 0 0 0 15 18 2 0 0 0 0 15 48 1 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 25 1 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 56 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 31 60 1 0 0 0 0 M END > 55694940 > 1.2 > 8 47 69 23 27 86 24 6 52 100 17 43 32 57 39 105 58 80 7 1 85 36 55 51 5 4 63 74 9 102 33 11 46 53 75 109 95 48 31 34 45 103 90 87 10 65 83 88 81 98 13 89 18 96 19 28 2 72 22 92 68 21 73 76 20 70 97 108 67 77 101 49 40 38 44 54 61 56 62 64 25 16 42 29 37 93 110 41 12 35 15 82 30 94 79 104 99 107 66 59 84 60 106 3 78 71 91 14 26 50 > 45 1 -0.57 10 0.37 11 0.3 13 0.1 14 -0.15 15 -0.15 16 0.54 17 -0.15 18 -0.15 19 -0.15 2 -0.17 20 0.09 21 0.08 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 -0.15 4 -0.84 46 0.37 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.27 60 0.15 7 0.27 8 0.27 9 0.37 > 9.2 > 9 1 1 acceptor 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 13 14 15 17 18 19 rings 6 20 21 22 23 24 25 rings 6 26 27 28 29 30 31 rings 6 3 4 7 8 9 10 rings > 31 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0351D65C00000008 > 105.1387 > 45.674 > 10006869 2 18264478486498011155 10675989 125 16455976287808369125 10838868 49 16444169955376876965 10864689 126 18198348355820104180 1100329 8 18335708302851320217 11014199 57 17762614388745266466 11112241 14 17632282493566546345 11513181 2 17917996053322000023 11578080 2 13109584251012119473 11595378 159 17968082115608374562 12035758 1 18115040640643103873 12107698 1 18116721914001976187 12422481 6 18339080509857484648 12838862 33 18336814330498619145 13402501 40 18343865515578390160 14020679 6 17676777560247194235 14117953 113 18334581191811466013 14279260 333 17202208413889653238 14840074 17 18186524301931829300 15160629 57 17532109326233913781 15238133 3 18113910385212239494 15297060 5 18060147530657211106 15324884 4 17983613820746843119 16110190 28 18262238931994958380 17980427 23 18412265064616752359 18336668 15 18336547230545235565 18365409 1 18059567036617110183 20642791 178 18261407692740791789 21033648 29 17917139607020746090 21298829 104 18267026060168744673 24771293 8 18411422770428709969 25019877 29 17488750110925512694 3633792 109 18338786863460863685 3680242 22 18188215307823101400 392239 28 18259977189516475732 469060 322 17676198091844348638 7064713 232 18412550902821624204 > 611.28 13.3 3.9 1.69 11.67 0.71 0.76 -4.68 -6.06 -2.37 1.26 0.29 -0.6 0 > 1314.622 > 334.8 > 2 5 10 $$$$