@MOLECULE 71587002 53 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.8656 2.3138 -0.2056 O.2 1 noname -0.2950 2 O2 0.9437 -1.9335 -1.7156 O.3 1 noname -0.3919 3 O3 -4.6245 -1.1424 1.9151 O.3 1 noname -0.3919 4 N1 -2.0244 0.1642 -0.4116 N.3 1 noname -0.0666 5 C1 1.7192 2.5504 0.5529 C.3 1 noname -0.0528 6 C2 2.6877 1.4994 1.1519 C.3 1 noname -0.0533 7 C3 0.2073 2.3484 0.8670 C.3 1 noname -0.0450 8 C4 4.1280 2.0067 1.0728 C.3 1 noname -0.0533 9 C5 -0.6062 2.3325 -0.4653 C.3 1 noname 0.0214 10 C6 5.1112 0.9119 1.5363 C.3 1 noname -0.0533 11 C7 -3.2849 -0.3937 0.0628 C.3 1 noname 0.0317 12 C8 -1.1350 -0.8308 -1.0512 C.3 1 noname 0.0317 13 C9 -1.8575 1.5619 -0.3658 C.2 1 noname 0.0433 14 C10 6.4846 1.5784 1.7530 C.3 1 noname -0.0535 15 C11 -3.3510 -0.5970 1.6035 C.3 1 noname 0.0645 16 C12 0.4234 -0.8524 -0.9664 C.3 1 noname 0.0645 17 C13 7.5177 0.5382 2.2161 C.3 1 noname -0.0561 18 C14 -2.2999 -1.5667 2.1782 C.3 1 noname -0.0377 19 C15 0.9119 -1.1981 0.4358 C.3 1 noname -0.0377 20 C16 8.8929 1.1770 2.4657 C.3 1 noname -0.0654 21 H1 1.9436 2.5472 -0.5341 H 1 noname 0.0267 22 H2 1.9819 3.5566 0.8946 H 1 noname 0.0267 23 H3 2.4050 1.2823 2.1927 H 1 noname 0.0266 24 H4 2.6856 0.5972 0.5544 H 1 noname 0.0266 25 H5 -0.1434 3.1733 1.5205 H 1 noname 0.0271 26 H6 -0.0183 1.4644 1.4891 H 1 noname 0.0271 27 H7 4.2169 2.9169 1.6877 H 1 noname 0.0266 28 H8 4.3573 2.2591 0.0205 H 1 noname 0.0266 29 H9 -0.7679 3.3881 -0.7251 H 1 noname 0.0361 30 H10 -0.0611 1.9426 -1.3294 H 1 noname 0.0361 31 H11 4.7604 0.4590 2.4722 H 1 noname 0.0266 32 H12 5.1835 0.1210 0.7782 H 1 noname 0.0266 33 H13 -4.1128 0.2402 -0.2641 H 1 noname 0.0462 34 H14 -3.5179 -1.3515 -0.4087 H 1 noname 0.0462 35 H15 -1.3991 -1.8453 -0.6988 H 1 noname 0.0462 36 H16 -1.4122 -0.8018 -2.1030 H 1 noname 0.0462 37 H17 6.3575 2.3585 2.5141 H 1 noname 0.0266 38 H18 6.7928 2.0498 0.8112 H 1 noname 0.0266 39 H19 -3.2498 0.3637 2.1087 H 1 noname 0.0610 40 H20 0.8737 0.0387 -1.3989 H 1 noname 0.0610 41 H21 7.1690 0.0733 3.1414 H 1 noname 0.0264 42 H22 7.6169 -0.2340 1.4501 H 1 noname 0.0264 43 H23 0.6478 -0.3960 1.1137 H 1 noname 0.0257 44 H24 0.4407 -2.1235 0.7668 H 1 noname 0.0257 45 H25 1.9983 -1.2866 0.4327 H 1 noname 0.0257 46 H26 -1.3005 -1.1885 1.9629 H 1 noname 0.0257 47 H27 -2.4230 -2.5485 1.7212 H 1 noname 0.0257 48 H28 -2.4327 -1.6488 3.2569 H 1 noname 0.0257 49 H29 9.5959 0.4103 2.7914 H 1 noname 0.0230 50 H30 8.8041 1.9405 3.2385 H 1 noname 0.0230 51 H31 9.2543 1.6333 1.5441 H 1 noname 0.0230 52 H32 -5.3255 -0.5228 1.6235 H 1 noname 0.2104 53 H33 0.6767 -1.8393 -2.6538 H 1 noname 0.2104 @BOND 1 1 13 2 2 2 16 1 3 2 53 1 4 3 15 1 5 3 52 1 6 4 11 1 7 4 12 1 8 4 13 1 9 5 6 1 10 5 7 1 11 5 21 1 12 5 22 1 13 6 8 1 14 6 23 1 15 6 24 1 16 7 9 1 17 7 25 1 18 7 26 1 19 8 10 1 20 8 27 1 21 8 28 1 22 9 13 1 23 9 29 1 24 9 30 1 25 10 14 1 26 10 31 1 27 10 32 1 28 11 15 1 29 11 33 1 30 11 34 1 31 12 16 1 32 12 35 1 33 12 36 1 34 14 17 1 35 14 37 1 36 14 38 1 37 15 18 1 38 15 39 1 39 16 19 1 40 16 40 1 41 17 20 1 42 17 41 1 43 17 42 1 44 18 46 1 45 18 47 1 46 18 48 1 47 19 43 1 48 19 44 1 49 19 45 1 50 20 49 1 51 20 50 1 52 20 51 1 @SUBSTRUCTURE 1 noname 1