11409499 -OEChem-10191916293D 54 55 0 0 0 0 0 0 0999 V2000 0.8106 2.5493 1.8449 S 0 0 0 0 0 0 0 0 0 0 0 0 4.5602 -3.5500 -0.5457 S 0 0 0 0 0 0 0 0 0 0 0 0 0.9198 3.9994 1.7938 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1208 1.8441 3.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2797 3.1998 -1.4921 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2782 -3.2881 -1.7778 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -4.7319 -0.4070 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3009 4.7795 -0.9396 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4725 -0.2123 1.3370 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8776 -3.9193 0.2769 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4819 -1.1019 -0.9649 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6315 -2.1836 -0.1156 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7570 2.0942 1.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4924 0.7104 0.6153 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6698 -1.6162 0.4512 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5021 -0.1839 -0.1800 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8091 1.9026 0.5604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 0.2793 -0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3124 -0.8995 0.1290 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6296 0.8091 0.8373 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7945 2.4572 -0.7195 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4207 0.8248 -1.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6003 1.9182 -1.7224 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9503 3.5985 -1.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7424 -3.5717 0.7823 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1979 0.7468 1.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2638 -0.4255 0.2770 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 4.2343 -1.8487 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4336 -2.6775 0.1188 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2097 -1.2893 -0.4930 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7227 -2.5736 -0.3626 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5463 -3.9662 0.7768 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9313 0.2434 -1.0786 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6369 -0.8634 1.1758 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2183 -0.8260 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 0.3587 1.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0425 0.4110 -2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5971 2.3408 -2.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8411 -2.3547 0.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3872 2.8539 1.0376 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 -2.6936 0.7175 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3487 -4.4741 0.6729 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2087 -3.6036 1.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9640 1.5995 0.4741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8026 4.8276 -2.6761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4104 4.8688 -0.9821 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1347 3.7622 -2.1706 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3133 -3.4435 -0.6215 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8526 -3.4624 0.0951 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -5.0168 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4884 -3.5332 1.7812 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9493 0.7354 -0.1003 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3131 0.8055 -1.7866 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9545 0.2249 -1.4655 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 13 1 0 0 0 0 1 17 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 12 1 0 0 0 0 2 25 1 0 0 0 0 5 24 1 0 0 0 0 5 28 1 0 0 0 0 8 24 2 0 0 0 0 9 26 2 0 0 0 0 10 29 1 0 0 0 0 10 32 1 0 0 0 0 11 30 1 0 0 0 0 11 33 1 0 0 0 0 12 19 1 0 0 0 0 12 39 1 0 0 0 0 13 26 1 0 0 0 0 13 40 1 0 0 0 0 14 26 1 0 0 0 0 14 27 1 0 0 0 0 14 44 1 0 0 0 0 15 27 1 0 0 0 0 15 29 2 0 0 0 0 16 27 2 0 0 0 0 16 30 1 0 0 0 0 17 20 1 0 0 0 0 17 21 2 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 21 24 1 0 0 0 0 22 23 2 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 28 47 1 0 0 0 0 29 31 1 0 0 0 0 30 31 2 0 0 0 0 31 48 1 0 0 0 0 32 49 1 0 0 0 0 32 50 1 0 0 0 0 32 51 1 0 0 0 0 33 52 1 0 0 0 0 33 53 1 0 0 0 0 33 54 1 0 0 0 0 M END > 11409499 > 1.2 > 1 62 24 118 46 33 70 90 139 138 36 140 26 124 115 137 3 127 28 59 8 122 78 19 105 86 99 111 82 87 132 109 88 123 55 47 95 120 85 22 98 102 40 79 128 89 51 81 113 110 75 16 133 18 49 97 23 84 131 101 134 136 66 112 64 116 21 93 117 107 10 74 108 69 106 126 63 96 13 44 121 72 39 91 25 135 71 27 65 92 31 42 52 58 41 119 68 43 53 114 125 94 20 76 48 103 104 73 17 61 50 77 60 30 32 54 83 67 56 34 14 80 9 141 45 129 5 100 29 7 38 11 37 130 57 2 12 4 6 15 35 > 40 1 1.45 10 -0.36 11 -0.36 12 -0.91 13 -0.79 14 -0.55 15 -0.62 16 -0.62 17 -0.01 18 -0.14 19 0.5 2 1.33 20 -0.15 21 0.09 22 -0.15 23 -0.15 24 0.63 25 0.11 26 0.87 27 0.74 28 0.28 29 0.39 3 -0.65 30 0.39 31 -0.15 32 0.28 33 0.28 36 0.15 37 0.15 38 0.15 39 0.42 4 -0.65 40 0.42 44 0.37 48 0.15 5 -0.43 6 -0.65 7 -0.65 8 -0.57 9 -0.57 > 12 > 12 1 11 acceptor 1 12 donor 1 13 donor 1 14 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 6 15 16 27 29 30 31 rings 6 17 18 20 21 22 23 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 5 > 00AE185B00000001 > 72.3083 > 60.984 > 10483366 6 17974277730286706157 10928967 22 17697896000420722727 11285246 1 18187657894019773730 11720765 8 18410851083720719048 12293681 25 18124562376658476632 12977781 61 18122598619179815224 14068700 675 18268991982252459570 14674994 50 17976826380817479972 14866123 147 18057050103839191033 15968369 26 17978210975036266211 20775530 9 18339091393241497682 21344244 181 17688296898474099580 23559900 14 18267862976888589473 25222932 49 16195362843859540909 3729539 64 18411418397957018651 463206 1 18411428288781275186 > 609.09 12.45 7.22 1.83 11.84 0.79 0.61 16 -4.74 -5.8 -1.35 -0.9 -1.85 0.89 > 1248.785 > 352.9 > 2 5 10 $$$$