60192595 -OEChem-04242401203D 69 74 0 1 0 0 0 0 0999 V2000 -0.4510 4.7056 -0.3242 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9713 0.2457 -1.3493 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5499 1.6246 0.1345 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3932 -1.1187 0.1071 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7076 -3.1936 -0.9089 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9743 0.4438 1.1251 N 0 0 1 0 0 0 0 0 0 0 0 0 -2.4489 1.1013 0.9472 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3731 2.0678 -0.9828 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4961 2.3192 1.4568 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2567 0.8420 1.8241 C 0 0 1 0 0 0 0 0 0 0 0 0 0.3672 2.5259 0.2115 C 0 0 2 0 0 0 0 0 0 0 0 0 1.5741 1.6492 0.5352 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.9952 2.4582 1.2286 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4932 0.1682 1.2896 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7315 3.9861 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8964 -0.2766 1.9960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3048 1.2338 -0.7006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7191 -1.1367 1.1040 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6950 0.7889 0.4228 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9506 -0.6862 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8938 -1.0854 1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9848 -1.5605 0.5558 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2113 -1.1241 -0.3279 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2068 -0.6274 1.0754 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4938 -2.2958 0.6172 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2538 1.8701 -2.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5566 -0.6225 -1.7080 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0255 -1.9441 0.3589 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7053 -1.3949 -2.3636 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0837 -1.4028 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4020 -3.0624 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3567 -2.4110 -0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.8425 -1.6319 -1.3767 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6922 -2.5877 -0.2351 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6370 2.3897 -3.3936 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7821 -2.2578 -0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1558 2.9849 2.2606 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 0.7424 2.9161 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 2.1517 -0.6771 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2375 2.1572 1.2481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5082 2.7883 2.1393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2795 3.1263 0.4118 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4139 4.0884 -0.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2015 4.4327 0.8599 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4003 0.3942 2.7048 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3430 -0.9908 2.6221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9838 -1.8914 1.3553 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1150 -2.6310 0.4238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5573 2.8639 -0.3795 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1938 5.6317 -0.4706 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5325 0.3036 1.5268 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4710 -2.6483 0.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1889 2.3960 -1.8959 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4708 0.8008 -2.2058 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6810 -0.6825 -2.3664 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8446 0.4338 -1.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7422 -2.3028 1.3459 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0722 -0.8409 -3.2351 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3357 -2.3603 -2.7325 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2748 -3.4757 -0.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1040 -2.3250 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0974 -3.9959 -0.5763 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6579 -2.1788 -1.8633 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2535 -0.6656 -1.0573 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7059 1.8640 -3.6293 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4038 3.4566 -3.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3271 2.2532 -4.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1421 -1.9007 -1.6594 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6014 -2.7779 -0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 50 1 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 30 1 0 0 0 0 4 36 1 0 0 0 0 5 34 1 0 0 0 0 5 36 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 8 17 1 0 0 0 0 8 26 1 0 0 0 0 8 49 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 37 1 0 0 0 0 10 14 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 15 1 0 0 0 0 11 39 1 0 0 0 0 12 17 1 0 0 0 0 12 40 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 2 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 21 1 0 0 0 0 16 45 1 0 0 0 0 16 46 1 0 0 0 0 18 22 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 2 0 0 0 0 21 25 1 0 0 0 0 22 48 1 0 0 0 0 23 27 1 0 0 0 0 23 28 2 0 0 0 0 24 30 1 0 0 0 0 24 51 1 0 0 0 0 25 31 2 0 0 0 0 25 52 1 0 0 0 0 26 35 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 27 29 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 58 1 0 0 0 0 29 59 1 0 0 0 0 30 34 2 0 0 0 0 31 34 1 0 0 0 0 31 62 1 0 0 0 0 32 33 1 0 0 0 0 32 60 1 0 0 0 0 32 61 1 0 0 0 0 33 63 1 0 0 0 0 33 64 1 0 0 0 0 35 65 1 0 0 0 0 35 66 1 0 0 0 0 35 67 1 0 0 0 0 36 68 1 0 0 0 0 36 69 1 0 0 0 0 M END > 60192595 > 1 > 1 42 9 49 46 3 47 28 43 16 33 7 17 26 20 45 10 34 15 39 32 24 48 12 38 35 13 23 29 31 36 30 37 27 19 18 21 25 40 8 2 44 22 4 6 11 41 50 51 5 14 > 39 1 -0.68 10 0.41 12 0.33 13 0.3 14 -0.03 15 0.28 16 0.41 17 0.57 18 -0.15 19 0.62 2 -0.57 20 0.01 21 -0.14 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 0.3 27 0.14 28 -0.29 3 -0.57 30 0.08 31 -0.15 32 0.14 34 0.08 36 0.56 4 -0.36 47 0.15 48 0.15 49 0.37 5 -0.36 50 0.4 51 0.15 52 0.15 57 0.15 6 -0.81 62 0.15 7 -0.47 8 -0.73 > 9.2 > 14 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 8 donor 5 4 5 30 34 36 rings 5 6 9 10 11 12 rings 5 7 9 10 13 14 rings 6 21 24 25 30 31 34 rings 6 23 27 28 29 32 33 rings 6 7 14 18 19 20 22 rings > 36 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0396775300000001 > 83.3724 > 71.675 > 10622 236 18341331106837610423 11115154 58 18335698304785166577 11135926 11 18117860986399389628 11497681 19 18130229230124754094 11578080 2 15142114121716412030 117089 54 18269272534265505707 11720765 8 18341324613137865401 12166972 35 18334013886813940519 12623949 98 17489032557150114806 13757389 114 17981610368927243737 13782708 43 17702662130224747898 14068700 675 18335137536753648600 15082195 135 17969788672991585117 15183329 4 17676199152859642763 15968369 26 17974565007479487960 18365409 1 17976257928821633645 19304144 158 17099470321202801109 19315092 285 17847063285490840360 20775438 99 17837749473022039339 21223535 225 16950838090563304989 23522609 53 17914364431277789161 23559900 14 18265044911696868035 23576562 1 18260263032945016501 24771750 20 17248936875933074261 24893989 43 16841065310752327903 25269216 80 15357983408836175931 255183 451 18411977001418685005 3004659 81 18333444348480888163 3388396 114 18117584957752856900 34797466 226 17095797837361793407 4046055 25 18191307078860243622 4066623 53 17749659744982889188 4098825 35 18113900451342942741 4366758 6 18046070630123317804 439807 62 18412545427577059439 45266715 3 18194975256463569244 46194498 28 17822284712605637919 484989 97 18188214324851597739 6669772 16 18053947539697972168 > 696.57 17.37 4.4 2.07 18.82 2.82 1.37 -18.48 9.67 -3.71 0.8 -0.53 0.95 -2.42 > 1529.591 > 377.6 > 2 5 10 $$$$