@MOLECULE 73425465 50 53 1 SMALL USER_CHARGES @ATOM 1 C1 -0.5210 -1.4651 -0.2595 C.2 1 noname -0.0415 2 C2 -0.0464 -0.0910 -0.1134 C.2 1 noname -0.0415 3 C3 -1.5594 -4.1211 -0.4692 C.2 1 noname -0.0435 4 C4 0.9376 2.5818 0.0308 C.2 1 noname -0.0435 5 C5 -1.9094 -1.7136 -0.5069 C.2 1 noname -0.0446 6 C6 0.3237 -2.6219 -0.2218 C.2 1 noname -0.0446 7 C7 1.3590 0.1868 -0.1007 C.2 1 noname -0.0446 8 C8 -0.9280 1.0373 -0.0244 C.2 1 noname -0.0446 9 C9 -2.3818 -3.0157 -0.7832 C.2 1 noname -0.0471 10 C10 -0.1649 -3.9410 -0.3330 C.2 1 noname -0.0471 11 C11 1.8550 1.5032 -0.0358 C.2 1 noname -0.0471 12 C12 -0.4476 2.3667 0.0275 C.2 1 noname -0.0471 13 C13 -2.0818 -5.3528 -0.1058 C.2 1 noname -0.0459 14 C14 1.3190 3.8852 0.1117 C.2 1 noname -0.0459 15 C15 -3.1016 -5.5540 0.7518 C.2 1 noname -0.0460 16 C16 2.5251 4.3240 0.5066 C.2 1 noname -0.0460 17 C17 -3.8550 -4.6490 1.4706 C.2 1 noname -0.0450 18 C18 2.9471 5.6072 0.5709 C.2 1 noname -0.0450 19 C19 -5.2518 -4.9306 1.4436 C.2 1 noname -0.0517 20 C20 -3.3650 -3.4885 2.1567 C.2 1 noname -0.0517 21 C21 4.2221 5.7680 1.2024 C.2 1 noname -0.0517 22 C22 2.2189 6.7250 0.0274 C.2 1 noname -0.0517 23 C23 -6.1889 -4.0267 2.0167 C.2 1 noname -0.0591 24 C24 -4.2719 -2.5543 2.7260 C.2 1 noname -0.0591 25 C25 4.7971 7.0690 1.2823 C.2 1 noname -0.0591 26 C26 2.7877 8.0285 0.0997 C.2 1 noname -0.0591 27 C27 -5.6763 -2.8500 2.6415 C.2 1 noname -0.0627 28 C28 4.0701 8.1711 0.7234 C.2 1 noname -0.0627 29 H1 -2.5924 -0.9721 -0.4756 H 1 noname 0.0629 30 H2 1.3257 -2.5578 -0.0246 H 1 noname 0.0629 31 H3 2.0572 -0.5400 -0.1484 H 1 noname 0.0629 32 H4 -1.9354 0.9669 0.0039 H 1 noname 0.0629 33 H5 -3.3401 -3.1462 -1.1513 H 1 noname 0.0629 34 H6 0.4691 -4.7398 -0.3155 H 1 noname 0.0629 35 H7 2.8599 1.6781 -0.0366 H 1 noname 0.0629 36 H8 -1.0962 3.1532 0.0618 H 1 noname 0.0629 37 H9 -1.6691 -6.1557 -0.5123 H 1 noname 0.0629 38 H10 0.6497 4.5690 -0.1424 H 1 noname 0.0629 39 H11 -3.3498 -6.5027 0.8877 H 1 noname 0.0629 40 H12 3.1774 3.6316 0.7809 H 1 noname 0.0629 41 H13 -5.5838 -5.7910 1.0078 H 1 noname 0.0628 42 H14 -2.3601 -3.3329 2.2363 H 1 noname 0.0628 43 H15 4.7122 4.9618 1.5900 H 1 noname 0.0628 44 H16 1.3057 6.5843 -0.4047 H 1 noname 0.0628 45 H17 -7.1912 -4.2127 1.9823 H 1 noname 0.0622 46 H18 -3.9380 -1.7036 3.1790 H 1 noname 0.0622 47 H19 5.7041 7.2129 1.7262 H 1 noname 0.0622 48 H20 2.2966 8.8372 -0.2814 H 1 noname 0.0622 49 H21 -6.3376 -2.1878 3.0472 H 1 noname 0.0622 50 H22 4.4855 9.1014 0.7721 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 5 2 3 1 6 1 4 2 7 2 5 2 8 1 6 3 9 2 7 3 10 1 8 3 13 1 9 4 11 2 10 4 12 1 11 4 14 1 12 5 9 1 13 5 29 1 14 6 10 2 15 6 30 1 16 7 11 1 17 7 31 1 18 8 12 2 19 8 32 1 20 9 33 1 21 10 34 1 22 11 35 1 23 12 36 1 24 13 15 2 25 13 37 1 26 14 16 2 27 14 38 1 28 15 17 1 29 15 39 1 30 16 18 1 31 16 40 1 32 17 19 2 33 17 20 1 34 18 21 2 35 18 22 1 36 19 23 1 37 19 41 1 38 20 24 2 39 20 42 1 40 21 25 1 41 21 43 1 42 22 26 2 43 22 44 1 44 23 27 2 45 23 45 1 46 24 27 1 47 24 46 1 48 25 28 2 49 25 47 1 50 26 28 1 51 26 48 1 52 27 49 1 53 28 50 1 @SUBSTRUCTURE 1 noname 1