60404832 -OEChem-05082409443D 57 60 0 0 0 0 0 0 0999 V2000 -1.3029 2.3704 1.7025 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0875 3.2384 -1.8079 O 0 0 0 0 0 0 0 0 0 0 0 0 6.0088 0.8757 -1.9301 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1644 0.3806 0.8807 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5037 1.7662 -0.0496 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0298 2.0461 -1.8356 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9639 -0.8452 0.1114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1854 1.0174 0.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2464 2.0885 0.6199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1516 1.3303 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 0.5429 1.4521 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4626 -2.0020 0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3844 0.8079 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4377 1.2193 0.4985 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5940 0.4860 -0.0859 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -3.2652 0.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8142 2.4059 -1.2578 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0783 0.1640 1.7533 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9568 1.1364 -1.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4742 -0.4505 0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5534 2.6094 0.5004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1971 0.4574 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2580 -4.1907 0.0209 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0227 -3.5073 -0.3892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9549 -0.7700 2.3132 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1512 -1.0769 1.6744 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4289 3.2376 -0.3855 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0725 1.0856 -1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0397 -5.3585 -0.7102 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2412 -4.6750 -1.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1884 2.4757 -1.2733 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7901 -5.6006 -1.2807 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2682 -0.6688 -0.7134 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9034 -1.1268 -0.3742 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 0.0441 0.7381 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 0.9492 -0.6895 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4259 2.2760 1.6850 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8681 3.0423 0.2309 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4155 1.1433 2.3670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8854 -0.4328 1.7665 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1856 -2.2110 1.7720 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5402 -1.7298 1.4991 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1673 0.3642 2.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2623 2.5056 -2.7118 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4136 -0.7031 -0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9702 3.2161 1.1876 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1320 -0.6268 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2364 -4.0119 0.4589 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8330 -2.7924 -0.2724 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7008 -1.2556 3.2511 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8313 -1.8023 2.1107 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5196 4.3199 -0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6666 0.4922 -1.9640 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 -6.0788 -0.8357 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2139 -4.8633 -1.5651 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8706 2.9646 -1.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6200 -6.5096 -1.8502 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 2 0 0 0 0 2 17 2 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 13 1 0 0 0 0 5 17 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 44 1 0 0 0 0 7 12 1 0 0 0 0 7 33 1 0 0 0 0 7 34 1 0 0 0 0 8 9 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 11 14 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 16 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 13 15 1 0 0 0 0 13 18 2 0 0 0 0 14 21 2 0 0 0 0 14 22 1 0 0 0 0 15 19 1 0 0 0 0 15 20 2 0 0 0 0 16 23 2 0 0 0 0 16 24 1 0 0 0 0 18 25 1 0 0 0 0 18 43 1 0 0 0 0 20 26 1 0 0 0 0 20 45 1 0 0 0 0 21 27 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 47 1 0 0 0 0 23 29 1 0 0 0 0 23 48 1 0 0 0 0 24 30 2 0 0 0 0 24 49 1 0 0 0 0 25 26 2 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 27 31 2 0 0 0 0 27 52 1 0 0 0 0 28 31 1 0 0 0 0 28 53 1 0 0 0 0 29 32 2 0 0 0 0 29 54 1 0 0 0 0 30 32 1 0 0 0 0 30 55 1 0 0 0 0 31 56 1 0 0 0 0 32 57 1 0 0 0 0 M END > 60404832 > 1.4 > 1 143 78 141 109 154 96 68 31 8 74 72 90 55 3 112 121 58 14 65 114 161 4 57 131 133 23 117 53 139 43 95 9 93 13 130 18 63 92 145 102 152 11 39 36 10 94 12 59 107 61 45 91 87 79 158 34 51 129 147 85 54 5 47 99 144 76 21 49 149 111 122 115 140 135 104 27 75 120 52 66 160 134 37 126 164 97 6 162 17 40 150 137 62 80 50 25 163 82 84 132 38 106 42 103 67 153 16 165 28 32 48 127 146 159 148 29 20 113 142 41 60 56 35 71 124 22 33 156 2 15 83 118 69 125 157 89 100 116 98 88 108 86 64 19 123 81 110 155 26 73 30 7 119 128 136 24 44 101 77 151 105 138 70 46 > 47 1 -0.57 10 0.57 11 0.44 12 0.14 13 0.12 14 -0.14 15 0.09 16 -0.14 17 0.69 18 -0.15 19 0.54 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 4 -0.66 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.48 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.49 7 0.3 8 0.06 9 0.3 > 9 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 6 13 15 18 20 25 26 rings 6 14 21 22 27 28 31 rings 6 16 23 24 29 30 32 rings 6 5 6 13 15 17 19 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0399B46000000001 > 86.9612 > 40.623 > 10940486 97 18264210373592105876 11285246 1 17770195448651842983 11991303 11 18187920733956416487 12788726 201 18049441748977975827 1361 2 18196928877428716531 13690498 29 17978247263051055766 14117953 113 18264486179253820054 14143925 63 17624987036897221430 15001296 14 17907305699343859834 15183329 4 17967814903543593393 15403338 16 17025420098478588523 15439362 3 18050848815530913433 15444296 9 17607516935028610109 15775530 1 17553754454425633209 19309040 13 16517122667843497044 20511986 3 18113615720770913936 20775438 99 17193161941327637141 21344244 246 18269547248725627135 21703447 108 17622436568682033665 21781051 124 18263364845366841755 3298306 158 18342737395268433143 340366 18 18334011705075957996 38695281 34 18339634543506350299 4015057 19 16630244804828365337 4017518 198 18272084947216722382 4066623 53 17551767632741009711 4394409 98 18339072705474750329 5085150 59 18340473478940757643 508706 21 18129676329666844406 5385378 56 18054796087922997513 6691757 9 18202002123111092426 9961470 85 18271797983250779786 > 625.99 13.82 6.79 1.83 1.77 13.74 -0.02 -13.08 -2.89 5.38 -3.41 -1.96 -0.63 -1.65 > 1349.753 > 340.2 > 2 5 10 $$$$