@MOLECULE 71749144 60 65 1 SMALL USER_CHARGES @ATOM 1 O1 3.4055 -4.3248 -1.4679 O.3 1 noname -0.2016 2 O2 3.1255 -3.1353 -8.8533 O.3 1 noname -0.3959 3 O3 4.6702 -4.1510 0.5562 O.2 1 noname -0.2536 4 O4 -1.1557 2.7635 -8.0007 O.2 1 noname -0.3012 5 C1 4.4882 -3.2479 -4.8872 C.3 1 noname -0.0316 6 C2 4.7333 -3.2577 -3.3502 C.3 1 noname -0.0075 7 C3 2.9552 -2.9144 -4.8541 C.3 1 noname -0.0265 8 C4 2.3092 -3.7848 -3.7159 C.3 1 noname 0.0009 9 C5 3.3593 -3.4122 -2.5802 C.3 1 noname 0.0872 10 C6 5.2735 -4.4000 -4.2033 C.3 1 noname -0.0438 11 C7 2.0355 -2.5695 -6.0965 C.3 1 noname -0.0287 12 C8 0.6737 -1.9336 -5.5159 C.3 1 noname -0.0287 13 C9 0.8069 -3.4746 -3.4162 C.3 1 noname -0.0445 14 C10 3.0350 -2.0638 -1.8562 C.3 1 noname -0.0131 15 C11 -0.0557 -2.9873 -4.6073 C.3 1 noname -0.0487 16 C12 2.7770 -1.5559 -7.0565 C.3 1 noname -0.0109 17 C13 2.2403 -5.3119 -4.0487 C.3 1 noname -0.0566 18 C14 -0.2375 -1.1902 -6.5944 C.3 1 noname -0.0076 19 C15 3.6065 -2.1556 -0.4531 C.3 1 noname 0.0365 20 C16 1.8877 -0.7712 -8.0138 C.3 1 noname -0.0257 21 C17 0.6063 -0.3465 -7.4778 C.2 1 noname -0.0338 22 C18 3.9809 -3.6329 -0.3487 C.2 1 noname 0.1421 23 C19 -1.3807 -0.3193 -5.9150 C.3 1 noname -0.0366 24 C20 3.7917 -2.1982 -8.0201 C.3 1 noname 0.0466 25 C21 -0.9825 -2.2027 -7.5123 C.3 1 noname -0.0556 26 C22 0.2561 0.8676 -7.9512 C.2 1 noname 0.0228 27 C23 -2.0105 0.7930 -6.8117 C.3 1 noname 0.0110 28 C24 -0.9624 1.5841 -7.6343 C.2 1 noname 0.0936 29 H1 5.1467 -2.5405 -5.3904 H 1 noname 0.0310 30 H2 5.4568 -2.4940 -3.0438 H 1 noname 0.0335 31 H3 3.0225 -1.8793 -4.4986 H 1 noname 0.0315 32 H4 4.6249 -5.2697 -4.0986 H 1 noname 0.0273 33 H5 6.2783 -4.3960 -4.6255 H 1 noname 0.0273 34 H6 1.7843 -3.4894 -6.6450 H 1 noname 0.0313 35 H7 0.9609 -1.1233 -4.8289 H 1 noname 0.0314 36 H8 0.3390 -4.3482 -2.9623 H 1 noname 0.0273 37 H9 0.8227 -2.6398 -2.7155 H 1 noname 0.0273 38 H10 1.9544 -1.9321 -1.8005 H 1 noname 0.0302 39 H11 3.4258 -1.2041 -2.4005 H 1 noname 0.0302 40 H12 -0.9860 -2.5612 -4.2319 H 1 noname 0.0270 41 H13 -0.3035 -3.8312 -5.2511 H 1 noname 0.0270 42 H14 3.2908 -0.7878 -6.4771 H 1 noname 0.0332 43 H15 1.7824 -5.8450 -3.2155 H 1 noname 0.0237 44 H16 1.6426 -5.4612 -4.9479 H 1 noname 0.0237 45 H17 3.2477 -5.6934 -4.2146 H 1 noname 0.0237 46 H18 2.8264 -1.9263 0.2727 H 1 noname 0.0373 47 H19 4.4883 -1.5429 -0.2657 H 1 noname 0.0373 48 H20 1.7271 -1.3541 -8.9207 H 1 noname 0.0316 49 H21 2.4180 0.0979 -8.4031 H 1 noname 0.0316 50 H22 -2.1675 -0.9771 -5.5457 H 1 noname 0.0280 51 H23 -0.8963 0.2079 -5.0932 H 1 noname 0.0280 52 H24 4.2479 -1.4237 -8.6366 H 1 noname 0.0566 53 H25 4.5654 -2.7082 -7.4460 H 1 noname 0.0566 54 H26 -1.5926 -1.6586 -8.2334 H 1 noname 0.0239 55 H27 -1.6224 -2.8419 -6.9040 H 1 noname 0.0239 56 H28 -0.2543 -2.8166 -8.0424 H 1 noname 0.0239 57 H29 0.8894 1.3087 -8.5712 H 1 noname 0.0659 58 H30 -2.7400 0.3456 -7.4869 H 1 noname 0.0350 59 H31 -2.6218 1.4798 -6.2264 H 1 noname 0.0350 60 H32 3.7713 -3.5442 -9.4666 H 1 noname 0.2100 @BOND 1 9 1 1 2 1 22 1 3 2 24 1 4 2 60 1 5 3 22 2 6 4 28 2 7 5 6 1 8 5 7 1 9 5 10 1 10 5 29 1 11 6 9 1 12 6 10 1 13 6 30 1 14 7 8 1 15 7 11 1 16 7 31 1 17 8 9 1 18 8 13 1 19 8 17 1 20 9 14 1 21 10 32 1 22 10 33 1 23 11 12 1 24 11 16 1 25 11 34 1 26 12 15 1 27 12 18 1 28 12 35 1 29 13 15 1 30 13 36 1 31 13 37 1 32 14 19 1 33 14 38 1 34 14 39 1 35 15 40 1 36 15 41 1 37 16 20 1 38 16 24 1 39 16 42 1 40 17 43 1 41 17 44 1 42 17 45 1 43 18 21 1 44 18 23 1 45 18 25 1 46 19 22 1 47 19 46 1 48 19 47 1 49 20 21 1 50 20 48 1 51 20 49 1 52 21 26 2 53 23 27 1 54 23 50 1 55 23 51 1 56 24 52 1 57 24 53 1 58 25 54 1 59 25 55 1 60 25 56 1 61 26 28 1 62 26 57 1 63 27 28 1 64 27 58 1 65 27 59 1 @SUBSTRUCTURE 1 noname 1