@MOLECULE FDBD00848 94 97 0 0 0 SMALL GASTEIGER @ATOM 1 O 0.6873 -1.6258 -0.1083 O.3 1 UNK -0.3399 2 O1 3.0909 -0.2523 -0.7640 O.3 1 UNK -0.3347 3 O2 0.0292 -1.6365 -2.3674 O.3 1 UNK -0.3405 4 O3 -3.2602 -0.4652 -1.5445 O.3 1 UNK -0.3377 5 O4 1.1014 -4.4369 0.4722 O.3 1 UNK -0.3835 6 O5 3.4890 1.5281 0.7137 O.3 1 UNK -0.3351 7 O6 -3.4599 0.6107 0.5379 O.3 1 UNK -0.3351 8 O7 -2.3961 -3.0607 -1.3061 O.3 1 UNK -0.3841 9 O8 1.0095 3.5089 -0.9714 O.3 1 UNK -0.3834 10 O9 4.4798 4.2029 -0.2159 O.3 1 UNK -0.3862 11 O10 -6.3329 -1.3596 1.2973 O.3 1 UNK -0.3834 12 O11 0.0102 0.2805 -4.4365 O.3 1 UNK -0.3924 13 O12 -5.7796 2.2473 1.2883 O.3 1 UNK -0.3862 14 N 5.2881 -0.7104 1.0774 N.4 1 UNK 0.2228 15 N1 3.2338 -4.9543 2.3523 N.4 1 UNK 0.2228 16 N2 4.1577 1.9688 -2.1306 N.4 1 UNK 0.2263 17 N3 -5.6467 1.0334 -1.4125 N.4 1 UNK 0.2263 18 N4 1.5327 4.0299 2.6444 N.4 1 UNK 0.2204 19 N5 -1.9271 1.3555 2.7548 N.4 1 UNK 0.2204 20 C 1.9718 -2.2525 -0.0389 C.3 1 UNK 0.1242 21 C1 2.9937 -1.1711 0.3282 C.3 1 UNK 0.1330 22 C2 4.3782 -1.7641 0.6209 C.3 1 UNK 0.0104 23 C3 1.9186 -3.3850 0.9930 C.3 1 UNK 0.1264 24 C4 3.3128 -3.9582 1.2801 C.3 1 UNK 0.0100 25 C5 4.2970 -2.8585 1.6885 C.3 1 UNK 0.0381 26 C6 -0.1409 -2.2571 -1.0775 C.3 1 UNK 0.1885 27 C7 -1.8846 -0.7087 -1.3418 C.3 1 UNK 0.1207 28 C8 -1.5994 -2.0499 -0.6965 C.3 1 UNK 0.1345 29 C9 -1.1281 -0.8314 -2.6544 C.3 1 UNK 0.1135 30 C10 2.6899 1.0603 -0.3715 C.3 1 UNK 0.2061 31 C11 2.7984 2.0021 -1.5801 C.3 1 UNK 0.0568 32 C12 2.4208 3.4350 -1.1735 C.3 1 UNK 0.1305 33 C13 -3.9780 -0.4126 -0.3135 C.3 1 UNK 0.2059 34 C14 3.1240 3.8868 0.1121 C.3 1 UNK 0.1176 35 C15 3.1272 2.8187 1.2200 C.3 1 UNK 0.1296 36 C16 -5.4706 -0.1762 -0.6022 C.3 1 UNK 0.0568 37 C17 -6.2554 -0.0568 0.7147 C.3 1 UNK 0.1305 38 C18 -0.6920 0.5063 -3.2252 C.3 1 UNK 0.0730 39 C19 -5.5837 0.8999 1.7109 C.3 1 UNK 0.1176 40 C20 -4.0780 0.6107 1.8309 C.3 1 UNK 0.1296 41 C21 1.8228 2.7518 2.0122 C.3 1 UNK -0.0058 42 C22 -3.3517 1.6462 2.6825 C.3 1 UNK -0.0058 43 H 0.2139 -4.0938 0.2839 H 1 UNK 0.2102 44 H1 -2.2086 -3.9159 -0.8885 H 1 UNK 0.2101 45 H2 0.5520 3.2253 -1.7784 H 1 UNK 0.2102 46 H3 4.4950 4.8761 -0.9141 H 1 UNK 0.2100 47 H4 -6.7565 -1.9686 0.6723 H 1 UNK 0.2102 48 H5 0.2933 1.1301 -4.8093 H 1 UNK 0.2095 49 H6 -6.7297 2.4277 1.2132 H 1 UNK 0.2100 50 H7 5.3447 0.0207 0.3684 H 1 UNK 0.1998 51 H8 6.2154 -1.1058 1.2328 H 1 UNK 0.1998 52 H9 4.9377 -0.3126 1.9488 H 1 UNK 0.1998 53 H10 2.5792 -5.6897 2.0856 H 1 UNK 0.1998 54 H11 2.9107 -4.5061 3.2097 H 1 UNK 0.1998 55 H12 4.1565 -5.3604 2.5078 H 1 UNK 0.1998 56 H13 4.3939 1.0126 -2.3956 H 1 UNK 0.2000 57 H14 4.8178 2.2994 -1.4268 H 1 UNK 0.2000 58 H15 4.2066 2.5713 -2.9522 H 1 UNK 0.2000 59 H16 -5.1212 0.9399 -2.2817 H 1 UNK 0.2000 60 H17 -5.3051 1.8427 -0.8940 H 1 UNK 0.2000 61 H18 -6.6363 1.1590 -1.6254 H 1 UNK 0.2000 62 H19 0.6591 3.9605 3.1663 H 1 UNK 0.1995 63 H20 1.4447 4.7511 1.9285 H 1 UNK 0.1995 64 H21 2.2909 4.2739 3.2815 H 1 UNK 0.1995 65 H22 -1.4649 2.0608 3.3286 H 1 UNK 0.1995 66 H23 -1.5296 1.3674 1.8155 H 1 UNK 0.1995 67 H24 -1.7887 0.4346 3.1709 H 1 UNK 0.1995 68 H25 2.2586 -2.6899 -0.9724 H 1 UNK 0.0653 69 H26 2.6613 -0.6783 1.2179 H 1 UNK 0.0681 70 H27 4.7484 -2.1969 -0.2849 H 1 UNK 0.0878 71 H28 1.5203 -2.9884 1.9035 H 1 UNK 0.0677 72 H29 3.6675 -4.4154 0.3801 H 1 UNK 0.0878 73 H30 3.9715 -2.4235 2.6103 H 1 UNK 0.0377 74 H31 5.2671 -3.2961 1.7998 H 1 UNK 0.0377 75 H32 0.1240 -3.2931 -1.1153 H 1 UNK 0.0938 76 H33 -1.5833 0.1194 -0.7349 H 1 UNK 0.0651 77 H34 -1.8000 -2.0871 0.3539 H 1 UNK 0.0671 78 H35 -1.7679 -1.2646 -3.3946 H 1 UNK 0.0647 79 H36 1.6741 1.0363 -0.0361 H 1 UNK 0.0970 80 H37 2.1167 1.6707 -2.3354 H 1 UNK 0.0927 81 H38 2.7352 4.0832 -1.9646 H 1 UNK 0.0679 82 H39 -3.8614 -1.3461 0.1962 H 1 UNK 0.0970 83 H40 2.5850 4.7288 0.4935 H 1 UNK 0.0649 84 H41 3.8806 3.1314 1.9125 H 1 UNK 0.0678 85 H42 -5.8500 -1.0126 -1.1512 H 1 UNK 0.0927 86 H43 -7.2249 0.3406 0.4979 H 1 UNK 0.0679 87 H44 -1.5523 1.1132 -3.4162 H 1 UNK 0.0584 88 H45 -0.0575 1.0098 -2.5261 H 1 UNK 0.0584 89 H46 -6.0315 0.7513 2.6713 H 1 UNK 0.0649 90 H47 -3.9989 -0.3489 2.2976 H 1 UNK 0.0678 91 H48 1.0224 2.4997 1.3484 H 1 UNK 0.0840 92 H49 1.9241 2.0084 2.7751 H 1 UNK 0.0840 93 H50 -3.4897 2.6147 2.2491 H 1 UNK 0.0840 94 H51 -3.7562 1.6177 3.6727 H 1 UNK 0.0840 @BOND 1 1 20 1 2 1 26 1 3 2 21 1 4 2 30 1 5 3 26 1 6 3 29 1 7 4 27 1 8 4 33 1 9 5 23 1 10 6 30 1 11 6 35 1 12 7 33 1 13 7 40 1 14 8 28 1 15 9 32 1 16 10 34 1 17 11 37 1 18 12 38 1 19 13 39 1 20 14 22 1 21 15 24 1 22 16 31 1 23 17 36 1 24 18 41 1 25 19 42 1 26 20 21 1 27 20 23 1 28 21 22 1 29 22 25 1 30 23 24 1 31 24 25 1 32 26 28 1 33 27 28 1 34 27 29 1 35 29 38 1 36 30 31 1 37 31 32 1 38 32 34 1 39 33 36 1 40 34 35 1 41 35 41 1 42 36 37 1 43 37 39 1 44 39 40 1 45 40 42 1 46 5 43 1 47 8 44 1 48 9 45 1 49 10 46 1 50 11 47 1 51 12 48 1 52 13 49 1 53 14 50 1 54 14 51 1 55 14 52 1 56 15 53 1 57 15 54 1 58 15 55 1 59 16 56 1 60 16 57 1 61 16 58 1 62 17 59 1 63 17 60 1 64 17 61 1 65 18 62 1 66 18 63 1 67 18 64 1 68 19 65 1 69 19 66 1 70 19 67 1 71 20 68 1 72 21 69 1 73 22 70 1 74 23 71 1 75 24 72 1 76 25 73 1 77 25 74 1 78 26 75 1 79 27 76 1 80 28 77 1 81 29 78 1 82 30 79 1 83 31 80 1 84 32 81 1 85 33 82 1 86 34 83 1 87 35 84 1 88 36 85 1 89 37 86 1 90 38 87 1 91 38 88 1 92 39 89 1 93 40 90 1 94 41 91 1 95 41 92 1 96 42 93 1 97 42 94 1