@MOLECULE FDBD00938 57 58 0 0 0 SMALL GASTEIGER @ATOM 1 O -1.2719 -4.0395 0.6410 O.3 1 UNK -0.3912 2 O1 -5.1239 -0.8460 2.1270 O.3 1 UNK -0.3875 3 O2 8.7075 0.9888 0.8115 O.co2 1 UNK -0.5498 4 O3 7.3975 2.1192 -0.6621 O.co2 1 UNK -0.5498 5 C -0.3122 -1.0933 -1.2488 C.3 1 UNK -0.0255 6 C1 0.8322 -2.0918 -1.4447 C.3 1 UNK -0.0313 7 C2 -1.1472 -1.7307 -0.1290 C.3 1 UNK 0.0066 8 C3 0.2270 -3.4695 -1.1693 C.3 1 UNK -0.0229 9 C4 -1.1347 -3.2165 -0.5072 C.3 1 UNK 0.0620 10 C5 0.3687 0.2259 -0.8948 C.3 1 UNK -0.0280 11 C6 1.8940 -1.6711 -0.4220 C.3 1 UNK -0.0285 12 C7 1.6757 -0.1919 -0.2806 C.2 1 UNK -0.0729 13 C8 -2.5291 -1.1690 -0.0350 C.2 1 UNK -0.0797 14 C9 2.5352 0.6467 0.3081 C.2 1 UNK -0.0847 15 C10 -3.0350 -0.6134 1.0759 C.2 1 UNK -0.0592 16 C11 3.8426 0.2226 0.9115 C.3 1 UNK -0.0342 17 C12 -4.4265 -0.0482 1.1700 C.3 1 UNK 0.0768 18 C13 5.0170 0.9678 0.2694 C.3 1 UNK -0.0445 19 C14 -4.4360 1.4376 1.6132 C.3 1 UNK -0.0034 20 C15 6.3613 0.5637 0.8682 C.3 1 UNK -0.0129 21 C16 -3.5921 2.3544 0.6989 C.3 1 UNK 0.0143 22 C17 -5.8641 1.9832 1.7607 C.3 1 UNK -0.0589 23 C18 7.5159 1.3114 0.2500 C.2 1 UNK 0.0418 24 C19 -4.0778 2.4082 -0.6882 C.1 1 UNK -0.1021 25 C20 -4.4714 2.4515 -1.8220 C.1 1 UNK -0.1056 26 C21 -4.9526 2.5000 -3.2016 C.3 1 UNK -0.0026 27 H -2.1336 -3.8756 1.0552 H 1 UNK 0.2098 28 H1 -5.1139 -1.7736 1.8434 H 1 UNK 0.2102 29 H2 -0.9583 -0.8916 -2.0776 H 1 UNK 0.0313 30 H3 1.2807 -2.1176 -2.4158 H 1 UNK 0.0308 31 H4 -0.7494 -1.5405 0.8459 H 1 UNK 0.0371 32 H5 0.8605 -4.0280 -0.5123 H 1 UNK 0.0293 33 H6 0.1221 -4.0358 -2.0710 H 1 UNK 0.0293 34 H7 -1.9507 -3.4506 -1.1585 H 1 UNK 0.0599 35 H8 -0.2198 0.7817 -0.1951 H 1 UNK 0.0313 36 H9 0.4984 0.8631 -1.7445 H 1 UNK 0.0313 37 H10 2.8787 -1.8797 -0.7849 H 1 UNK 0.0313 38 H11 1.8101 -2.1960 0.5066 H 1 UNK 0.0313 39 H12 -3.1289 -1.2111 -0.8737 H 1 UNK 0.0573 40 H13 2.2842 1.6468 0.3501 H 1 UNK 0.0572 41 H14 -2.4353 -0.5710 1.9147 H 1 UNK 0.0595 42 H15 3.9719 -0.8288 0.7605 H 1 UNK 0.0307 43 H16 3.8247 0.4544 1.9559 H 1 UNK 0.0307 44 H17 -4.8904 -0.0740 0.2062 H 1 UNK 0.0640 45 H18 4.8780 2.0186 0.4154 H 1 UNK 0.0272 46 H19 5.0342 0.7147 -0.7701 H 1 UNK 0.0272 47 H20 -3.9704 1.4497 2.5765 H 1 UNK 0.0335 48 H21 6.5067 -0.4844 0.7095 H 1 UNK 0.0325 49 H22 6.3387 0.8038 1.9107 H 1 UNK 0.0325 50 H23 -2.5857 1.9912 0.6913 H 1 UNK 0.0401 51 H24 -3.6632 3.3456 1.0956 H 1 UNK 0.0401 52 H25 -6.3477 1.9793 0.8063 H 1 UNK 0.0234 53 H26 -5.8264 2.9840 2.1374 H 1 UNK 0.0234 54 H27 -6.4130 1.3664 2.4412 H 1 UNK 0.0234 55 H28 -6.0043 2.3037 -3.2196 H 1 UNK 0.0362 56 H29 -4.4419 1.7615 -3.7836 H 1 UNK 0.0362 57 H30 -4.7638 3.4703 -3.6113 H 1 UNK 0.0362 @BOND 1 1 9 1 2 2 17 1 3 3 23 ar 4 4 23 ar 5 5 6 1 6 5 7 1 7 5 10 1 8 6 8 1 9 6 11 1 10 7 9 1 11 7 13 1 12 8 9 1 13 10 12 1 14 11 12 1 15 12 14 2 16 13 15 2 17 14 16 1 18 15 17 1 19 16 18 1 20 17 19 1 21 18 20 1 22 19 21 1 23 19 22 1 24 20 23 1 25 21 24 1 26 24 25 3 27 25 26 1 28 1 27 1 29 2 28 1 30 5 29 1 31 6 30 1 32 7 31 1 33 8 32 1 34 8 33 1 35 9 34 1 36 10 35 1 37 10 36 1 38 11 37 1 39 11 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 18 46 1 48 19 47 1 49 20 48 1 50 20 49 1 51 21 50 1 52 21 51 1 53 22 52 1 54 22 53 1 55 22 54 1 56 26 55 1 57 26 56 1 58 26 57 1