@MOLECULE FDBD01810 96 99 0 0 0 SMALL GASTEIGER @ATOM 1 O 2.5800 -3.7798 0.1575 O.3 1 UNK -0.3740 2 O1 -0.9619 1.1797 -2.0847 O.2 1 UNK -0.2709 3 N 4.0475 0.6100 -1.1047 N.4 1 UNK 0.2403 4 N1 -5.1887 1.3569 0.4454 N.4 1 UNK 0.2358 5 N2 5.8294 1.7155 1.9601 N.4 1 UNK 0.2346 6 N3 -0.0813 -3.1358 -0.4783 N.4 1 UNK 0.3022 7 N4 1.3654 1.2872 -1.7553 N.am 1 UNK -0.3034 8 N5 -1.9103 -1.7423 -0.0110 N.4 1 UNK 0.3008 9 N6 -2.1716 -4.1359 -0.1085 N.4 1 UNK 0.2985 10 C 4.4021 1.4970 -0.0162 C.3 1 UNK 0.0093 11 C1 2.9986 -0.3240 -0.9514 C.3 1 UNK 0.0007 12 C2 5.4401 0.8254 0.8736 C.3 1 UNK 0.0087 13 C3 -3.0776 0.8453 0.9537 C.3 1 UNK 0.0149 14 C4 -4.0141 1.8811 0.9361 C.3 1 UNK -0.0176 15 C5 -3.7311 -0.3170 0.4568 C.3 1 UNK 0.0504 16 C6 1.6841 0.0144 -1.2730 C.3 1 UNK 0.0713 17 C7 3.2927 -1.6003 -0.4713 C.3 1 UNK 0.0236 18 C8 -5.0275 0.0291 0.1530 C.3 1 UNK -0.0233 19 C9 0.9578 -2.1997 -0.6343 C.3 1 UNK 0.0176 20 C10 4.7738 0.6956 -2.3546 C.3 1 UNK -0.0426 21 C11 2.2723 -2.5382 -0.3127 C.3 1 UNK 0.1063 22 C12 0.6638 -0.9235 -1.1146 C.3 1 UNK 0.0168 23 C13 -3.2269 -1.6470 0.2676 C.3 1 UNK 0.0019 24 C14 -1.7752 1.1164 1.4181 C.3 1 UNK -0.0445 25 C15 -3.7121 3.1796 1.3615 C.3 1 UNK -0.0094 26 C16 -6.4231 2.0889 0.2595 C.3 1 UNK -0.0428 27 C17 4.8213 1.7057 3.0218 C.3 1 UNK -0.0431 28 C18 7.1361 1.3324 2.4981 C.3 1 UNK -0.0431 29 C19 -1.4556 -2.9979 -0.1847 C.3 1 UNK 0.0123 30 C20 -1.4588 2.4106 1.8467 C.3 1 UNK -0.0524 31 C21 -2.4139 3.4249 1.8179 C.3 1 UNK -0.0480 32 C22 -4.0689 -2.7353 0.3728 C.3 1 UNK 0.0316 33 C23 -3.4803 -3.9673 0.1730 C.3 1 UNK -0.0171 34 C24 0.1064 1.7789 -2.1200 C.2 1 UNK 0.2367 35 C25 2.5390 -3.9651 1.5710 C.3 1 UNK 0.0371 36 C26 0.1848 3.1933 -2.5880 C.2 1 UNK -0.0069 37 C27 -0.9161 3.8415 -2.9811 C.2 1 UNK -0.0938 38 H 3.6983 -0.3116 -0.8419 H 1 UNK 0.2036 39 H1 -6.0180 1.9420 0.3441 H 1 UNK 0.2033 40 H2 5.8974 2.6621 1.5863 H 1 UNK 0.2030 41 H3 0.2594 -3.7461 0.2645 H 1 UNK 0.2144 42 H4 -0.2007 -3.3338 -1.4718 H 1 UNK 0.2144 43 H5 2.1183 1.9144 -1.8501 H 1 UNK 0.1495 44 H6 -1.3922 -1.3219 0.7605 H 1 UNK 0.2143 45 H7 -1.7713 -1.2628 -0.9005 H 1 UNK 0.2143 46 H8 -1.7631 -4.7186 0.6222 H 1 UNK 0.2140 47 H9 -2.1313 -4.5611 -1.0348 H 1 UNK 0.2140 48 H10 3.5289 1.7192 0.5608 H 1 UNK 0.0868 49 H11 4.8087 2.4030 -0.4145 H 1 UNK 0.0868 50 H12 2.2903 0.4062 -1.2832 H 1 UNK 0.0870 51 H13 5.0255 -0.0716 1.2839 H 1 UNK 0.0867 52 H14 6.3045 0.5955 0.2863 H 1 UNK 0.0867 53 H15 -2.1568 0.3197 1.0980 H 1 UNK 0.0362 54 H16 -4.1905 2.9150 1.1478 H 1 UNK 0.0854 55 H17 -3.0022 -1.1001 0.4761 H 1 UNK 0.0413 56 H18 2.7178 0.2852 -1.2182 H 1 UNK 0.0556 57 H19 3.7463 -1.4720 0.4892 H 1 UNK 0.0348 58 H20 3.8959 -2.0222 -1.2478 H 1 UNK 0.0348 59 H21 -5.2144 -0.1393 -0.8870 H 1 UNK 0.0819 60 H22 -5.7140 -0.5634 0.7209 H 1 UNK 0.0819 61 H23 1.6726 -2.9349 -0.3288 H 1 UNK 0.0881 62 H24 5.0857 1.7061 -2.5174 H 1 UNK 0.0778 63 H25 4.1392 0.3844 -3.1579 H 1 UNK 0.0778 64 H26 5.6332 0.0595 -2.3120 H 1 UNK 0.0778 65 H27 1.2392 -2.8116 -0.3666 H 1 UNK 0.0655 66 H28 0.2104 -1.0519 -2.0753 H 1 UNK 0.0341 67 H29 0.0603 -0.5016 -0.3383 H 1 UNK 0.0341 68 H30 -3.4491 -2.6934 0.2431 H 1 UNK 0.0861 69 H31 -1.1030 0.8781 0.6205 H 1 UNK 0.0270 70 H32 -1.6942 0.5269 2.3074 H 1 UNK 0.0270 71 H33 -4.3829 3.4191 2.1600 H 1 UNK 0.0320 72 H34 -3.8104 3.7832 0.4835 H 1 UNK 0.0320 73 H35 -7.1718 1.4321 -0.1315 H 1 UNK 0.0778 74 H36 -6.2607 2.8935 -0.4269 H 1 UNK 0.0778 75 H37 -6.7495 2.4824 1.1995 H 1 UNK 0.0778 76 H38 4.7377 0.7182 3.4251 H 1 UNK 0.0777 77 H39 3.8769 2.0079 2.6197 H 1 UNK 0.0777 78 H40 5.1126 2.3839 3.7965 H 1 UNK 0.0777 79 H41 7.0815 0.3402 2.8948 H 1 UNK 0.0777 80 H42 7.4150 2.0125 3.2756 H 1 UNK 0.0777 81 H43 7.8667 1.3645 1.7171 H 1 UNK 0.0777 82 H44 -2.4968 -2.8945 0.0392 H 1 UNK 0.2165 83 H45 -0.6428 2.7424 1.2392 H 1 UNK 0.0265 84 H46 -1.2845 2.2781 2.8941 H 1 UNK 0.0265 85 H47 -2.5072 3.7833 2.8218 H 1 UNK 0.0267 86 H48 -2.0262 4.0916 1.0762 H 1 UNK 0.0267 87 H49 -4.8468 -2.6208 -0.3529 H 1 UNK 0.0372 88 H50 -4.4173 -2.7385 1.3845 H 1 UNK 0.0372 89 H51 -3.6597 -4.5245 1.0687 H 1 UNK 0.0820 90 H52 -3.9298 -4.2629 -0.7519 H 1 UNK 0.0820 91 H53 2.7991 -4.9761 1.8059 H 1 UNK 0.0524 92 H54 1.5522 -3.7582 1.9294 H 1 UNK 0.0524 93 H55 3.2349 -3.3000 2.0382 H 1 UNK 0.0524 94 H56 1.0970 3.6755 -2.6084 H 1 UNK 0.0663 95 H57 -1.8306 3.3636 -2.9625 H 1 UNK 0.0536 96 H58 -0.8516 4.8198 -3.3032 H 1 UNK 0.0536 @BOND 1 1 21 1 2 1 35 1 3 2 34 2 4 3 10 1 5 3 11 1 6 3 20 1 7 4 14 1 8 4 18 1 9 4 26 1 10 5 12 1 11 5 27 1 12 5 28 1 13 6 19 1 14 6 29 1 15 7 16 1 16 7 34 am 17 8 23 1 18 8 29 1 19 9 29 1 20 9 33 1 21 10 12 1 22 11 16 1 23 11 17 1 24 13 14 1 25 13 15 1 26 13 24 1 27 14 25 1 28 15 18 1 29 15 23 1 30 16 22 1 31 17 21 1 32 19 21 1 33 19 22 1 34 23 32 1 35 24 30 1 36 25 31 1 37 30 31 1 38 32 33 1 39 34 36 1 40 36 37 2 41 3 38 1 42 4 39 1 43 5 40 1 44 6 41 1 45 6 42 1 46 7 43 1 47 8 44 1 48 8 45 1 49 9 46 1 50 9 47 1 51 10 48 1 52 10 49 1 53 11 50 1 54 12 51 1 55 12 52 1 56 13 53 1 57 14 54 1 58 15 55 1 59 16 56 1 60 17 57 1 61 17 58 1 62 18 59 1 63 18 60 1 64 19 61 1 65 20 62 1 66 20 63 1 67 20 64 1 68 21 65 1 69 22 66 1 70 22 67 1 71 23 68 1 72 24 69 1 73 24 70 1 74 25 71 1 75 25 72 1 76 26 73 1 77 26 74 1 78 26 75 1 79 27 76 1 80 27 77 1 81 27 78 1 82 28 79 1 83 28 80 1 84 28 81 1 85 29 82 1 86 30 83 1 87 30 84 1 88 31 85 1 89 31 86 1 90 32 87 1 91 32 88 1 92 33 89 1 93 33 90 1 94 35 91 1 95 35 92 1 96 35 93 1 97 36 94 1 98 37 95 1 99 37 96 1