@MOLECULE 101276851 77 76 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2822 1.2688 -1.2292 O.3 1 noname -0.1980 2 O2 -5.5942 1.2505 -2.9762 O.3 1 noname -0.1946 3 O3 -3.9490 1.7237 -4.4397 O.2 1 noname -0.2428 4 O4 -5.2108 -1.4492 -2.2753 O.3 1 noname -0.2061 5 O5 -3.9030 0.2245 0.6673 O.2 1 noname -0.2544 6 O6 -4.1474 -2.8994 -0.9194 O.2 1 noname -0.2552 7 C1 0.9780 7.4671 -7.6733 C.3 1 noname -0.0533 8 C2 -0.3500 6.9865 -7.0849 C.3 1 noname -0.0533 9 C3 0.7103 8.5556 -8.7146 C.3 1 noname -0.0533 10 C4 -0.0822 5.8979 -6.0436 C.3 1 noname -0.0533 11 C5 2.0383 9.0362 -9.3031 C.3 1 noname -0.0533 12 C6 -1.4103 5.4173 -5.4551 C.3 1 noname -0.0533 13 C7 1.7705 10.1248 -10.3443 C.3 1 noname -0.0533 14 C8 3.0985 10.6054 -10.9328 C.3 1 noname -0.0533 15 C9 -1.1425 4.3288 -4.4139 C.3 1 noname -0.0532 16 C10 2.8308 11.6939 -11.9741 C.3 1 noname -0.0533 17 C11 -2.4705 3.8482 -3.8254 C.3 1 noname -0.0503 18 C12 4.1588 12.1745 -12.5625 C.3 1 noname -0.0533 19 C13 -2.2027 2.7596 -2.7841 C.3 1 noname -0.0164 20 C14 3.8910 13.2631 -13.6038 C.3 1 noname -0.0535 21 C15 -3.5308 2.2791 -2.1957 C.3 1 noname 0.1526 22 C16 5.2190 13.7437 -14.1923 C.3 1 noname -0.0561 23 C17 -4.3679 1.7371 -3.2620 C.2 1 noname 0.1570 24 C18 4.9513 14.8322 -15.2336 C.3 1 noname -0.0654 25 C19 -6.1430 0.2024 -3.7616 C.3 1 noname 0.0885 26 C20 -4.1218 1.1139 -0.1835 C.2 1 noname 0.1421 27 C21 -6.4227 -1.0097 -2.8708 C.3 1 noname 0.0830 28 C22 -7.4487 0.6759 -4.4032 C.3 1 noname -0.0357 29 C23 -5.2853 1.9851 -0.0461 C.3 1 noname 0.0221 30 C24 -5.2142 -2.5125 -1.4436 C.2 1 noname 0.1390 31 C25 -6.4639 -3.2107 -1.1564 C.3 1 noname 0.0220 32 H1 1.4899 6.6293 -8.1469 H 1 noname 0.0266 33 H2 1.6030 7.8717 -6.8772 H 1 noname 0.0266 34 H3 -0.9750 6.5819 -7.8810 H 1 noname 0.0266 35 H4 -0.8619 7.8242 -6.6113 H 1 noname 0.0266 36 H5 0.0853 8.1510 -9.5107 H 1 noname 0.0266 37 H6 0.1983 9.3934 -8.2411 H 1 noname 0.0266 38 H7 0.4297 5.0602 -6.5171 H 1 noname 0.0266 39 H8 0.5427 6.3025 -5.2475 H 1 noname 0.0266 40 H9 2.5502 8.1985 -9.7766 H 1 noname 0.0266 41 H10 2.6632 9.4408 -8.5069 H 1 noname 0.0266 42 H11 -2.0352 5.0127 -6.2513 H 1 noname 0.0266 43 H12 -1.9222 6.2551 -4.9816 H 1 noname 0.0266 44 H13 1.1456 9.7202 -11.1405 H 1 noname 0.0266 45 H14 1.2586 10.9625 -9.8708 H 1 noname 0.0266 46 H15 3.6104 9.7676 -11.4064 H 1 noname 0.0266 47 H16 3.7235 11.0100 -10.1367 H 1 noname 0.0266 48 H17 -0.6306 3.4911 -4.8874 H 1 noname 0.0266 49 H18 -0.5175 4.7334 -3.6177 H 1 noname 0.0266 50 H19 2.2058 11.2893 -12.7702 H 1 noname 0.0266 51 H20 2.3188 12.5317 -11.5005 H 1 noname 0.0266 52 H21 -3.0955 3.4436 -4.6215 H 1 noname 0.0267 53 H22 -2.9824 4.6859 -3.3518 H 1 noname 0.0267 54 H23 4.6707 11.3368 -13.0361 H 1 noname 0.0266 55 H24 4.7837 12.5791 -11.7664 H 1 noname 0.0266 56 H25 -1.6908 1.9219 -3.2577 H 1 noname 0.0299 57 H26 -1.5778 3.1642 -1.9880 H 1 noname 0.0299 58 H27 3.2661 12.8585 -14.4000 H 1 noname 0.0266 59 H28 3.3791 14.1008 -13.1303 H 1 noname 0.0266 60 H29 -4.0427 3.1168 -1.7221 H 1 noname 0.0720 61 H30 5.7310 12.9059 -14.6658 H 1 noname 0.0264 62 H31 5.8440 14.1483 -13.3962 H 1 noname 0.0264 63 H32 5.8974 15.1746 -15.6528 H 1 noname 0.0230 64 H33 4.3263 14.4276 -16.0297 H 1 noname 0.0230 65 H34 4.4394 15.6699 -14.7600 H 1 noname 0.0230 66 H35 -5.4347 -0.0759 -4.5420 H 1 noname 0.0631 67 H36 -6.8439 -1.8142 -3.4737 H 1 noname 0.0600 68 H37 -7.1310 -0.7313 -2.0904 H 1 noname 0.0600 69 H38 -7.8700 -0.1285 -5.0061 H 1 noname 0.0258 70 H39 -8.1570 0.9543 -3.6229 H 1 noname 0.0258 71 H40 -7.2495 1.5395 -5.0378 H 1 noname 0.0258 72 H41 -6.1935 1.3826 -0.0555 H 1 noname 0.0336 73 H42 -5.3097 2.6921 -0.8753 H 1 noname 0.0336 74 H43 -5.2212 2.5311 0.8951 H 1 noname 0.0336 75 H44 -6.3789 -4.2513 -1.4694 H 1 noname 0.0336 76 H45 -7.2798 -2.7334 -1.6993 H 1 noname 0.0336 77 H46 -6.6660 -3.1685 -0.0861 H 1 noname 0.0336 @BOND 1 1 21 1 2 1 26 1 3 2 23 1 4 2 25 1 5 3 23 2 6 4 27 1 7 4 30 1 8 5 26 2 9 6 30 2 10 7 8 1 11 7 9 1 12 7 32 1 13 7 33 1 14 8 10 1 15 8 34 1 16 8 35 1 17 9 11 1 18 9 36 1 19 9 37 1 20 10 12 1 21 10 38 1 22 10 39 1 23 11 13 1 24 11 40 1 25 11 41 1 26 12 15 1 27 12 42 1 28 12 43 1 29 13 14 1 30 13 44 1 31 13 45 1 32 14 16 1 33 14 46 1 34 14 47 1 35 15 17 1 36 15 48 1 37 15 49 1 38 16 18 1 39 16 50 1 40 16 51 1 41 17 19 1 42 17 52 1 43 17 53 1 44 18 20 1 45 18 54 1 46 18 55 1 47 19 21 1 48 19 56 1 49 19 57 1 50 20 22 1 51 20 58 1 52 20 59 1 53 21 23 1 54 21 60 1 55 22 24 1 56 22 61 1 57 22 62 1 58 24 63 1 59 24 64 1 60 24 65 1 61 25 27 1 62 25 28 1 63 25 66 1 64 26 29 1 65 27 67 1 66 27 68 1 67 28 69 1 68 28 70 1 69 28 71 1 70 29 72 1 71 29 73 1 72 29 74 1 73 30 31 1 74 31 75 1 75 31 76 1 76 31 77 1 @SUBSTRUCTURE 1 noname 1