@MOLECULE 71315420 59 64 1 SMALL USER_CHARGES @ATOM 1 O1 6.3596 0.7351 -3.2068 O.3 1 noname -0.2016 2 O2 8.4766 1.7544 -3.6784 O.2 1 noname -0.2536 3 O3 -0.6700 -0.0537 -5.4399 O.3 1 noname -0.3956 4 C1 3.2505 1.7890 -4.8973 C.3 1 noname -0.0316 5 C2 4.6808 2.1661 -4.4442 C.3 1 noname -0.0075 6 C3 2.7370 1.2691 -3.5134 C.3 1 noname -0.0262 7 C4 3.8720 0.4111 -2.8489 C.3 1 noname 0.0010 8 C5 5.0852 1.4007 -3.1243 C.3 1 noname 0.0872 9 C6 4.4949 1.3611 -5.7202 C.3 1 noname -0.0438 10 C7 1.2806 0.7359 -3.2874 C.3 1 noname -0.0255 11 C8 3.5771 0.0738 -1.3476 C.3 1 noname -0.0445 12 C9 1.0246 0.6652 -1.7081 C.3 1 noname -0.0281 13 C10 5.3610 2.4579 -2.0118 C.3 1 noname -0.0131 14 C11 2.1039 -0.2286 -0.9809 C.3 1 noname -0.0487 15 C12 4.0491 -0.9981 -3.5158 C.3 1 noname -0.0566 16 C13 0.2237 1.6732 -3.9996 C.3 1 noname 0.0040 17 C14 -0.5020 0.3245 -1.3861 C.3 1 noname -0.0044 18 C15 6.8509 2.7734 -2.0983 C.3 1 noname 0.0365 19 C16 -1.4114 1.1425 -2.2439 C.2 1 noname -0.0606 20 C17 7.3750 1.7346 -3.0879 C.2 1 noname 0.1421 21 C18 -1.0555 1.7640 -3.3681 C.2 1 noname -0.0657 22 C19 -0.9915 0.5101 0.1106 C.3 1 noname -0.0400 23 C20 -0.1250 1.2575 -5.4434 C.3 1 noname 0.0498 24 C21 -0.7628 -1.1848 -1.7327 C.3 1 noname -0.0553 25 C22 -2.5610 0.3853 0.2950 C.3 1 noname -0.0339 26 C23 -2.7608 1.1964 -2.0396 C.2 1 noname -0.0655 27 C24 -3.3184 0.8360 -0.8825 C.2 1 noname -0.0757 28 H1 2.7356 2.6534 -5.3233 H 1 noname 0.0310 29 H2 4.9038 3.2335 -4.5617 H 1 noname 0.0335 30 H3 2.6666 2.2156 -2.9576 H 1 noname 0.0315 31 H4 4.6033 2.0180 -6.5832 H 1 noname 0.0273 32 H5 4.7557 0.3063 -5.6334 H 1 noname 0.0273 33 H6 1.2024 -0.2815 -3.6956 H 1 noname 0.0316 34 H7 3.9515 0.8780 -0.7142 H 1 noname 0.0273 35 H8 4.1897 -0.7795 -1.0565 H 1 noname 0.0273 36 H9 1.2083 1.6716 -1.3066 H 1 noname 0.0315 37 H10 4.7859 3.3606 -2.2178 H 1 noname 0.0302 38 H11 5.1506 2.0110 -1.0402 H 1 noname 0.0302 39 H12 1.8911 -1.2808 -1.1695 H 1 noname 0.0270 40 H13 1.9787 -0.1302 0.0974 H 1 noname 0.0270 41 H14 4.8481 -1.5411 -3.0110 H 1 noname 0.0237 42 H15 3.1186 -1.5596 -3.4314 H 1 noname 0.0237 43 H16 4.3036 -0.8726 -4.5682 H 1 noname 0.0237 44 H17 0.5856 2.6946 -4.0416 H 1 noname 0.0372 45 H18 6.9873 3.7720 -2.5135 H 1 noname 0.0373 46 H19 7.3802 2.7653 -1.1455 H 1 noname 0.0373 47 H20 -1.7353 2.3376 -3.8029 H 1 noname 0.0582 48 H21 -0.6575 1.4779 0.4846 H 1 noname 0.0279 49 H22 -0.4886 -0.2129 0.7527 H 1 noname 0.0279 50 H23 -0.8556 1.9535 -5.8555 H 1 noname 0.0569 51 H24 0.7775 1.2742 -6.0544 H 1 noname 0.0569 52 H25 -1.8023 -1.4326 -1.5178 H 1 noname 0.0239 53 H26 -0.5598 -1.3551 -2.7900 H 1 noname 0.0239 54 H27 -0.1074 -1.8143 -1.1308 H 1 noname 0.0239 55 H28 -2.8711 0.9596 1.1680 H 1 noname 0.0310 56 H29 -2.8588 -0.6464 0.4817 H 1 noname 0.0310 57 H30 -3.3441 1.5133 -2.7741 H 1 noname 0.0622 58 H31 -4.3051 0.8744 -0.8119 H 1 noname 0.0575 59 H32 -0.8916 -0.3179 -6.3573 H 1 noname 0.2100 @BOND 1 8 1 1 2 1 20 1 3 2 20 2 4 3 23 1 5 3 59 1 6 4 5 1 7 4 6 1 8 4 9 1 9 4 28 1 10 5 8 1 11 5 9 1 12 5 29 1 13 6 7 1 14 6 10 1 15 6 30 1 16 7 8 1 17 7 11 1 18 7 15 1 19 8 13 1 20 9 31 1 21 9 32 1 22 10 12 1 23 10 16 1 24 10 33 1 25 11 14 1 26 11 34 1 27 11 35 1 28 12 14 1 29 12 17 1 30 12 36 1 31 13 18 1 32 13 37 1 33 13 38 1 34 14 39 1 35 14 40 1 36 15 41 1 37 15 42 1 38 15 43 1 39 16 21 1 40 16 23 1 41 16 44 1 42 17 19 1 43 17 22 1 44 17 24 1 45 18 20 1 46 18 45 1 47 18 46 1 48 19 21 2 49 19 26 1 50 21 47 1 51 22 25 1 52 22 48 1 53 22 49 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 24 54 1 59 25 27 1 60 25 55 1 61 25 56 1 62 26 27 2 63 26 57 1 64 27 58 1 @SUBSTRUCTURE 1 noname 1