@MOLECULE 119026162 78 77 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2954 3.3569 -0.3313 O.2 1 noname -0.2968 2 O2 0.8946 5.8360 -0.7675 O.3 1 noname -0.3776 3 O3 3.9032 7.2269 -2.2898 O.3 1 noname -0.3765 4 O4 6.0498 9.8487 -3.6392 O.3 1 noname -0.3938 5 N1 -1.2494 3.2234 0.5793 N.3 1 noname -0.0788 6 C1 2.6552 -5.8356 1.3996 C.3 1 noname -0.0533 7 C2 2.6033 -7.3539 1.2179 C.3 1 noname -0.0533 8 C3 1.3577 -5.2149 0.8779 C.3 1 noname -0.0533 9 C4 3.9008 -7.9746 1.7395 C.3 1 noname -0.0533 10 C5 1.4095 -3.6967 1.0596 C.3 1 noname -0.0533 11 C6 3.8490 -9.4929 1.5579 C.3 1 noname -0.0533 12 C7 0.1120 -3.0760 0.5380 C.3 1 noname -0.0533 13 C8 5.1465 -10.1135 2.0795 C.3 1 noname -0.0533 14 C9 0.1638 -1.5577 0.7197 C.3 1 noname -0.0533 15 C10 5.0947 -11.6318 1.8978 C.3 1 noname -0.0533 16 C11 -1.1337 -0.9370 0.1980 C.3 1 noname -0.0528 17 C12 6.3922 -12.2525 2.4195 C.3 1 noname -0.0533 18 C13 -1.0818 0.5812 0.3797 C.3 1 noname -0.0450 19 C14 6.3403 -13.7708 2.2378 C.3 1 noname -0.0535 20 C15 -2.3794 1.2019 -0.1420 C.3 1 noname 0.0212 21 C16 7.6379 -14.3914 2.7594 C.3 1 noname -0.0561 22 C17 7.5860 -15.9097 2.5778 C.3 1 noname -0.0654 23 C18 -2.3299 2.6507 0.0314 C.2 1 noname 0.0378 24 C19 -0.8816 4.5333 0.2091 C.3 1 noname 0.0262 25 C20 0.5242 4.5169 -0.3946 C.3 1 noname 0.0598 26 C21 2.1993 5.8208 -1.3277 C.3 1 noname 0.0702 27 C22 2.5985 7.2421 -1.7295 C.3 1 noname 0.0702 28 C23 4.2736 8.5460 -2.6627 C.3 1 noname 0.0699 29 C24 5.6794 8.5296 -3.2663 C.3 1 noname 0.0666 30 H1 2.7710 -5.6000 2.4575 H 1 noname 0.0266 31 H2 3.5007 -5.4317 0.8427 H 1 noname 0.0266 32 H3 1.7578 -7.7578 1.7748 H 1 noname 0.0266 33 H4 2.4875 -7.5895 0.1600 H 1 noname 0.0266 34 H5 0.5121 -5.6188 1.4348 H 1 noname 0.0266 35 H6 1.2418 -5.4505 -0.1800 H 1 noname 0.0266 36 H7 4.0167 -7.7390 2.7975 H 1 noname 0.0266 37 H8 4.7464 -7.5707 1.1827 H 1 noname 0.0266 38 H9 1.5253 -3.4611 2.1175 H 1 noname 0.0266 39 H10 2.2550 -3.2928 0.5028 H 1 noname 0.0266 40 H11 3.0035 -9.8968 2.1147 H 1 noname 0.0266 41 H12 3.7332 -9.7284 0.4999 H 1 noname 0.0266 42 H13 -0.7335 -3.4799 1.0948 H 1 noname 0.0266 43 H14 -0.0038 -3.3116 -0.5199 H 1 noname 0.0266 44 H15 5.2623 -9.8779 3.1374 H 1 noname 0.0266 45 H16 5.9920 -9.7096 1.5227 H 1 noname 0.0266 46 H17 0.2796 -1.3221 1.7776 H 1 noname 0.0266 47 H18 1.0093 -1.1538 0.1628 H 1 noname 0.0266 48 H19 4.2492 -12.0357 2.4547 H 1 noname 0.0266 49 H20 4.9789 -11.8674 0.8399 H 1 noname 0.0266 50 H21 -1.9792 -1.3409 0.7549 H 1 noname 0.0267 51 H22 -1.2495 -1.1726 -0.8599 H 1 noname 0.0267 52 H23 6.5080 -12.0169 3.4774 H 1 noname 0.0266 53 H24 7.2377 -11.8486 1.8626 H 1 noname 0.0266 54 H25 -0.9660 0.8168 1.4376 H 1 noname 0.0271 55 H26 -0.2363 0.9851 -0.1772 H 1 noname 0.0271 56 H27 5.4948 -14.1747 2.7946 H 1 noname 0.0266 57 H28 6.2245 -14.0064 1.1799 H 1 noname 0.0266 58 H29 -3.2249 0.7980 0.4149 H 1 noname 0.0361 59 H30 -2.4952 0.9663 -1.1999 H 1 noname 0.0361 60 H31 7.7537 -14.1558 3.8174 H 1 noname 0.0264 61 H32 8.4834 -13.9875 2.2026 H 1 noname 0.0264 62 H33 8.5104 -16.3519 2.9494 H 1 noname 0.0230 63 H34 6.7405 -16.3136 3.1346 H 1 noname 0.0230 64 H35 7.4702 -16.1453 1.5198 H 1 noname 0.0230 65 H36 -0.7204 2.7369 1.2307 H 1 noname 0.1310 66 H37 -1.5888 4.9148 -0.5274 H 1 noname 0.0456 67 H38 -0.8915 5.1760 1.0894 H 1 noname 0.0456 68 H39 0.5341 3.8741 -1.2749 H 1 noname 0.0579 69 H40 1.2314 4.1353 0.3419 H 1 noname 0.0579 70 H41 2.2092 5.1780 -2.2080 H 1 noname 0.0590 71 H42 2.9066 5.4392 -0.5913 H 1 noname 0.0590 72 H43 1.8912 7.6236 -2.4660 H 1 noname 0.0590 73 H44 2.5885 7.8848 -0.8492 H 1 noname 0.0590 74 H45 3.5664 8.9275 -3.3991 H 1 noname 0.0590 75 H46 4.2637 9.1887 -1.7824 H 1 noname 0.0590 76 H47 5.6893 7.8868 -4.1466 H 1 noname 0.0587 77 H48 6.3866 8.1480 -2.5299 H 1 noname 0.0587 78 H49 6.9503 9.8382 -4.0259 H 1 noname 0.2101 @BOND 1 1 23 2 2 2 25 1 3 2 26 1 4 3 27 1 5 3 28 1 6 4 29 1 7 4 78 1 8 5 23 1 9 5 24 1 10 5 65 1 11 6 7 1 12 6 8 1 13 6 30 1 14 6 31 1 15 7 9 1 16 7 32 1 17 7 33 1 18 8 10 1 19 8 34 1 20 8 35 1 21 9 11 1 22 9 36 1 23 9 37 1 24 10 12 1 25 10 38 1 26 10 39 1 27 11 13 1 28 11 40 1 29 11 41 1 30 12 14 1 31 12 42 1 32 12 43 1 33 13 15 1 34 13 44 1 35 13 45 1 36 14 16 1 37 14 46 1 38 14 47 1 39 15 17 1 40 15 48 1 41 15 49 1 42 16 18 1 43 16 50 1 44 16 51 1 45 17 19 1 46 17 52 1 47 17 53 1 48 18 20 1 49 18 54 1 50 18 55 1 51 19 21 1 52 19 56 1 53 19 57 1 54 20 23 1 55 20 58 1 56 20 59 1 57 21 22 1 58 21 60 1 59 21 61 1 60 22 62 1 61 22 63 1 62 22 64 1 63 24 25 1 64 24 66 1 65 24 67 1 66 25 68 1 67 25 69 1 68 26 27 1 69 26 70 1 70 26 71 1 71 27 72 1 72 27 73 1 73 28 29 1 74 28 74 1 75 28 75 1 76 29 76 1 77 29 77 1 @SUBSTRUCTURE 1 noname 1