@MOLECULE FDBD00534 51 52 0 0 0 SMALL GASTEIGER @ATOM 1 S 3.1175 1.1281 -0.4074 S.O2 1 UNK 0.0294 2 O 3.6898 0.2319 -1.3999 O.2 1 UNK -0.1582 3 O1 1.9971 1.9869 -0.7588 O.2 1 UNK -0.1582 4 N -1.6291 -3.1312 -0.4934 N.4 1 UNK 0.2296 5 N1 -4.1085 2.1539 -0.0160 N.4 1 UNK 0.2309 6 N2 4.3529 2.1086 0.2532 N.3 1 UNK -0.1976 7 C -2.2225 -1.1326 0.2684 C.3 1 UNK 0.0119 8 C1 -0.8023 -1.2165 0.2985 C.3 1 UNK 0.0101 9 C2 -3.0444 0.0212 0.6868 C.3 1 UNK -0.0044 10 C3 -0.4561 -2.4802 -0.1845 C.3 1 UNK -0.0193 11 C4 1.5575 -0.7511 0.5870 C.3 1 UNK -0.0195 12 C5 -3.3201 1.0097 -0.4609 C.3 1 UNK -0.0320 13 C6 0.2250 -0.3357 0.6914 C.3 1 UNK -0.0403 14 C7 -2.7021 -2.3250 -0.2229 C.3 1 UNK -0.0299 15 C8 2.6512 0.1765 1.0019 C.3 1 UNK 0.0845 16 C9 0.8715 -2.9091 -0.2945 C.3 1 UNK -0.0091 17 C10 1.8734 -2.0184 0.1012 C.3 1 UNK -0.0436 18 C11 -4.3148 3.0960 -1.1171 C.3 1 UNK -0.0433 19 C12 -3.4547 2.8230 1.1097 C.3 1 UNK -0.0433 20 C13 5.7186 1.5641 0.3574 C.3 1 UNK 0.0055 21 H -1.6986 -3.9829 0.0635 H 1 UNK 0.2016 22 H1 -1.6293 -3.3638 -1.4865 H 1 UNK 0.2016 23 H2 -5.0187 1.8134 0.2939 H 1 UNK 0.2028 24 H3 4.0600 2.3634 1.1964 H 1 UNK 0.1473 25 H4 -2.7765 -0.2726 0.5819 H 1 UNK 0.0359 26 H5 -0.7079 -0.2267 0.6937 H 1 UNK 0.0360 27 H6 -2.5304 0.5407 1.4684 H 1 UNK 0.0321 28 H7 -3.9887 -0.3602 1.0151 H 1 UNK 0.0321 29 H8 0.3485 -3.1477 -0.4125 H 1 UNK 0.0853 30 H9 0.9082 -1.5275 0.2398 H 1 UNK 0.0317 31 H10 -2.3860 1.3620 -0.8459 H 1 UNK 0.0814 32 H11 -3.8786 0.4952 -1.2147 H 1 UNK 0.0814 33 H12 0.0528 -0.0931 1.7192 H 1 UNK 0.0273 34 H13 0.1533 0.4684 -0.0109 H 1 UNK 0.0273 35 H14 -3.3324 -2.7910 0.5054 H 1 UNK 0.0817 36 H15 -3.2760 -2.1583 -1.1105 H 1 UNK 0.0817 37 H16 2.3033 0.8243 1.7792 H 1 UNK 0.0518 38 H17 3.4889 -0.3766 1.3723 H 1 UNK 0.0518 39 H18 1.0458 -3.1512 -1.3221 H 1 UNK 0.0320 40 H19 0.9503 -3.7284 0.3892 H 1 UNK 0.0320 41 H20 2.4296 -2.5095 0.8721 H 1 UNK 0.0270 42 H21 2.3703 -1.7993 -0.8207 H 1 UNK 0.0270 43 H22 -3.3681 3.4632 -1.4544 H 1 UNK 0.0777 44 H23 -4.9148 3.9147 -0.7784 H 1 UNK 0.0777 45 H24 -4.8124 2.5988 -1.9234 H 1 UNK 0.0777 46 H25 -2.4970 3.1868 0.8010 H 1 UNK 0.0777 47 H26 -3.3301 2.1284 1.9140 H 1 UNK 0.0777 48 H27 -4.0591 3.6430 1.4371 H 1 UNK 0.0777 49 H28 6.0656 1.2830 -0.6149 H 1 UNK 0.0405 50 H29 5.7125 0.7055 0.9959 H 1 UNK 0.0405 51 H30 6.3691 2.3085 0.7668 H 1 UNK 0.0405 @BOND 1 1 2 2 2 1 3 2 3 1 6 1 4 1 15 1 5 4 10 1 6 4 14 1 7 5 12 1 8 5 18 1 9 5 19 1 10 6 20 1 11 7 8 1 12 7 9 1 13 7 14 1 14 8 10 1 15 8 13 1 16 9 12 1 17 10 16 1 18 11 13 1 19 11 15 1 20 11 17 1 21 16 17 1 22 4 21 1 23 4 22 1 24 5 23 1 25 6 24 1 26 7 25 1 27 8 26 1 28 9 27 1 29 9 28 1 30 10 29 1 31 11 30 1 32 12 31 1 33 12 32 1 34 13 33 1 35 13 34 1 36 14 35 1 37 14 36 1 38 15 37 1 39 15 38 1 40 16 39 1 41 16 40 1 42 17 41 1 43 17 42 1 44 18 43 1 45 18 44 1 46 18 45 1 47 19 46 1 48 19 47 1 49 19 48 1 50 20 49 1 51 20 50 1 52 20 51 1