@MOLECULE FDBD01148 61 63 0 0 0 SMALL GASTEIGER @ATOM 1 S 5.4164 0.8905 -0.4327 S.3 1 UNK -0.1408 2 S1 4.9579 -1.4103 1.4096 S.3 1 UNK -0.1408 3 O 0.0355 1.7989 -0.6793 O.2 1 UNK -0.2694 4 O1 3.2474 3.8636 1.2268 O.co2 1 UNK -0.5479 5 O2 2.8888 3.1878 -0.9204 O.co2 1 UNK -0.5479 6 O3 -0.9635 -3.1989 0.5472 O.3 1 UNK -0.4610 7 O4 -1.4048 -3.1950 -1.7153 O.2 1 UNK -0.2444 8 N 2.0237 0.7475 -0.1272 N.am 1 UNK -0.2865 9 N1 -1.0013 -0.4460 -1.6458 N.4 1 UNK 0.2457 10 C 4.1723 0.0344 0.6186 C.3 1 UNK 0.0796 11 C1 3.5592 0.9853 1.6616 C.3 1 UNK -0.0037 12 C2 2.4198 1.6854 0.9165 C.3 1 UNK 0.0677 13 C3 2.9598 -0.3764 -0.2234 C.3 1 UNK 0.0394 14 C4 0.8026 0.8396 -0.7798 C.2 1 UNK 0.2641 15 C5 6.8516 -0.1043 0.0460 C.3 1 UNK 0.0041 16 C6 6.3745 -1.5188 0.2920 C.3 1 UNK 0.0041 17 C7 2.8663 2.9698 0.2818 C.2 1 UNK 0.0622 18 C8 0.4467 -0.3283 -1.6650 C.3 1 UNK 0.0530 19 C9 -1.4573 -1.1168 -0.4343 C.3 1 UNK 0.0770 20 C10 0.9553 -0.0855 -3.0718 C.3 1 UNK -0.0129 21 C11 -2.9321 -0.8056 -0.1328 C.3 1 UNK 0.0048 22 C12 -3.2631 0.6817 0.0555 C.3 1 UNK -0.0220 23 C13 -1.2839 -2.6117 -0.6458 C.2 1 UNK 0.3560 24 C14 -4.7277 0.9541 0.2884 C.ar 1 UNK -0.0471 25 C15 -5.5735 1.1929 -0.7949 C.ar 1 UNK -0.0586 26 C16 -5.2371 0.9667 1.5869 C.ar 1 UNK -0.0586 27 C17 -0.7597 -4.6147 0.5036 C.3 1 UNK 0.0899 28 C18 -6.9284 1.4447 -0.5797 C.ar 1 UNK -0.0615 29 C19 -6.5921 1.2183 1.8020 C.ar 1 UNK -0.0615 30 C20 -7.4377 1.4573 0.7187 C.ar 1 UNK -0.0617 31 C21 -0.4152 -5.1063 1.8934 C.3 1 UNK -0.0306 32 H -1.3026 -0.9843 -2.4581 H 1 UNK 0.2030 33 H1 -1.4029 0.4914 -1.6678 H 1 UNK 0.2030 34 H2 4.2845 1.6963 1.9982 H 1 UNK 0.0309 35 H3 3.2184 0.4681 2.5341 H 1 UNK 0.0309 36 H4 1.6262 1.9375 1.5884 H 1 UNK 0.0563 37 H5 3.2477 -0.5383 -1.2411 H 1 UNK 0.0487 38 H6 2.5238 -1.2897 0.1240 H 1 UNK 0.0487 39 H7 7.2880 0.2928 0.9386 H 1 UNK 0.0385 40 H8 7.5909 -0.0891 -0.7274 H 1 UNK 0.0385 41 H9 6.0807 -1.9735 -0.6310 H 1 UNK 0.0385 42 H10 7.1531 -2.1162 0.7184 H 1 UNK 0.0385 43 H11 0.8977 -1.2340 -1.3169 H 1 UNK 0.0947 44 H12 -0.8834 -0.7707 0.3998 H 1 UNK 0.0969 45 H13 0.5249 0.8156 -3.4561 H 1 UNK 0.0289 46 H14 0.6790 -0.9080 -3.6979 H 1 UNK 0.0289 47 H15 2.0211 0.0074 -3.0547 H 1 UNK 0.0289 48 H16 -3.2018 -1.3207 0.7655 H 1 UNK 0.0329 49 H17 -3.4838 -1.1252 -0.9921 H 1 UNK 0.0329 50 H18 -2.9574 1.2093 -0.8237 H 1 UNK 0.0315 51 H19 -2.7421 1.0086 0.9310 H 1 UNK 0.0315 52 H20 -5.1967 1.1833 -1.7556 H 1 UNK 0.0620 53 H21 -4.6115 0.7899 2.3884 H 1 UNK 0.0620 54 H22 0.0434 -4.8410 -0.1663 H 1 UNK 0.0694 55 H23 -1.6505 -5.0977 0.1599 H 1 UNK 0.0694 56 H24 -7.5540 1.6217 -1.3811 H 1 UNK 0.0618 57 H25 -6.9690 1.2276 2.7627 H 1 UNK 0.0618 58 H26 -8.4402 1.6435 0.8779 H 1 UNK 0.0618 59 H27 0.4759 -4.6208 2.2328 H 1 UNK 0.0262 60 H28 -0.2576 -6.1643 1.8686 H 1 UNK 0.0262 61 H29 -1.2204 -4.8812 2.5611 H 1 UNK 0.0262 @BOND 1 1 10 1 2 1 15 1 3 2 10 1 4 2 16 1 5 3 14 2 6 4 17 ar 7 5 17 ar 8 6 23 1 9 6 27 1 10 7 23 2 11 8 12 1 12 8 13 1 13 8 14 am 14 9 18 1 15 9 19 1 16 10 11 1 17 10 13 1 18 11 12 1 19 12 17 1 20 14 18 1 21 15 16 1 22 18 20 1 23 19 21 1 24 19 23 1 25 21 22 1 26 22 24 1 27 24 25 ar 28 24 26 ar 29 25 28 ar 30 26 29 ar 31 27 31 1 32 28 30 ar 33 29 30 ar 34 9 32 1 35 9 33 1 36 11 34 1 37 11 35 1 38 12 36 1 39 13 37 1 40 13 38 1 41 15 39 1 42 15 40 1 43 16 41 1 44 16 42 1 45 18 43 1 46 19 44 1 47 20 45 1 48 20 46 1 49 20 47 1 50 21 48 1 51 21 49 1 52 22 50 1 53 22 51 1 54 25 52 1 55 26 53 1 56 27 54 1 57 27 55 1 58 28 56 1 59 29 57 1 60 30 58 1 61 31 59 1 62 31 60 1 63 31 61 1