@MOLECULE 71586839 69 72 1 SMALL USER_CHARGES @ATOM 1 O1 -0.7788 -4.7825 -1.3580 O.3 1 noname -0.3926 2 O2 -4.2680 -2.1607 2.6408 O.3 1 noname -0.2056 3 O3 2.3637 -3.9961 -5.4037 O.2 1 noname -0.2884 4 O4 2.8914 -1.1440 -6.4507 O.3 1 noname -0.2024 5 O5 -6.3221 -1.3596 3.1006 O.2 1 noname -0.2551 6 O6 2.6328 0.6429 -7.7971 O.2 1 noname -0.2548 7 C1 0.2801 -2.8290 -0.0518 C.3 1 noname -0.0064 8 C2 1.0926 -1.4700 -0.3640 C.3 1 noname -0.0322 9 C3 2.2079 -1.7930 -1.4193 C.3 1 noname -0.0319 10 C4 1.5944 -2.3029 -2.7783 C.3 1 noname -0.0172 11 C5 -1.1043 -2.4669 0.6306 C.3 1 noname -0.0240 12 C6 -0.7914 -1.5543 1.9064 C.3 1 noname -0.0331 13 C7 0.3748 -3.9620 -1.1764 C.3 1 noname 0.0583 14 C8 0.6623 -3.5241 -2.6262 C.3 1 noname -0.0203 15 C9 1.4616 -0.7349 0.9540 C.3 1 noname -0.0495 16 C10 2.9505 -2.6188 -3.4993 C.3 1 noname 0.0258 17 C11 3.2592 -0.7488 -1.8738 C.3 1 noname -0.0489 18 C12 0.1270 -0.3274 1.6717 C.3 1 noname -0.0495 19 C13 -1.8950 -3.7550 1.0763 C.3 1 noname -0.0447 20 C14 3.8241 -1.3801 -3.1778 C.3 1 noname -0.0426 21 C15 -2.0391 -1.1851 2.7728 C.3 1 noname -0.0227 22 C16 0.5965 -1.3508 -3.5419 C.3 1 noname -0.0586 23 C17 -2.0535 -1.8073 -0.4222 C.3 1 noname -0.0590 24 C18 -2.4787 -3.8122 2.5268 C.3 1 noname -0.0255 25 C19 -2.9423 -2.4235 3.0764 C.3 1 noname 0.0676 26 C20 2.9822 -2.9893 -4.9958 C.2 1 noname 0.1542 27 C21 3.7346 -2.1642 -5.9364 C.3 1 noname 0.1151 28 C22 -5.1551 -1.5909 3.4840 C.2 1 noname 0.1392 29 C23 -4.7514 -1.2450 4.8438 C.3 1 noname 0.0220 30 C24 3.3750 -0.2552 -7.3444 C.2 1 noname 0.1404 31 C25 4.7651 -0.3430 -7.7820 C.3 1 noname 0.0220 32 H1 0.8829 -3.3117 0.7452 H 1 noname 0.0337 33 H2 0.4799 -0.7366 -0.8877 H 1 noname 0.0309 34 H3 2.8006 -2.5821 -0.9285 H 1 noname 0.0311 35 H4 -0.1736 -2.1726 2.5693 H 1 noname 0.0309 36 H5 1.1923 -4.6639 -0.9307 H 1 noname 0.0603 37 H6 -0.2788 -3.3291 -3.1402 H 1 noname 0.0299 38 H7 1.1593 -4.4017 -3.0396 H 1 noname 0.0299 39 H8 2.0373 0.1610 0.7215 H 1 noname 0.0270 40 H9 2.0505 -1.4159 1.5685 H 1 noname 0.0270 41 H10 3.4177 -3.4765 -2.9977 H 1 noname 0.0389 42 H11 2.7594 0.1902 -2.1116 H 1 noname 0.0270 43 H12 4.0238 -0.5491 -1.1230 H 1 noname 0.0270 44 H13 -0.4001 0.4106 1.0670 H 1 noname 0.0270 45 H14 0.3390 0.1648 2.6209 H 1 noname 0.0270 46 H15 -2.6876 -3.9617 0.3572 H 1 noname 0.0273 47 H16 -1.2050 -4.5972 1.0250 H 1 noname 0.0273 48 H17 3.7476 -0.6602 -3.9927 H 1 noname 0.0274 49 H18 4.8564 -1.7093 -3.0595 H 1 noname 0.0274 50 H19 -2.6265 -0.4245 2.2584 H 1 noname 0.0296 51 H20 -1.7248 -0.7115 3.7028 H 1 noname 0.0296 52 H21 0.2588 -1.8372 -4.4571 H 1 noname 0.0236 53 H22 -0.2622 -1.1385 -2.9051 H 1 noname 0.0236 54 H23 1.1031 -0.4185 -3.7916 H 1 noname 0.0236 55 H24 -3.0040 -1.5598 0.0503 H 1 noname 0.0236 56 H25 -2.2260 -2.5039 -1.2426 H 1 noname 0.0236 57 H26 -1.5920 -0.8984 -0.8083 H 1 noname 0.0236 58 H27 -3.3144 -4.5114 2.5548 H 1 noname 0.0293 59 H28 -1.6627 -4.1386 3.1715 H 1 noname 0.0293 60 H29 -2.9860 -2.5499 4.1582 H 1 noname 0.0609 61 H30 -0.6064 -5.4360 -2.0677 H 1 noname 0.2104 62 H31 4.0954 -2.7851 -6.7564 H 1 noname 0.0656 63 H32 4.5828 -1.7105 -5.4238 H 1 noname 0.0656 64 H33 -5.3746 -1.7852 5.5564 H 1 noname 0.0336 65 H34 -4.8709 -0.1724 4.9965 H 1 noname 0.0336 66 H35 -3.7071 -1.5191 4.9936 H 1 noname 0.0336 67 H36 4.7975 -0.4937 -8.8611 H 1 noname 0.0336 68 H37 5.2508 -1.1817 -7.2833 H 1 noname 0.0336 69 H38 5.2849 0.5810 -7.5285 H 1 noname 0.0336 @BOND 1 13 1 1 2 1 61 1 3 25 2 1 4 2 28 1 5 3 26 2 6 4 27 1 7 4 30 1 8 5 28 2 9 6 30 2 10 7 8 1 11 7 11 1 12 7 13 1 13 7 32 1 14 8 9 1 15 8 15 1 16 8 33 1 17 9 10 1 18 9 17 1 19 9 34 1 20 10 14 1 21 10 16 1 22 10 22 1 23 11 12 1 24 11 19 1 25 11 23 1 26 12 18 1 27 12 21 1 28 12 35 1 29 13 14 1 30 13 36 1 31 14 37 1 32 14 38 1 33 15 18 1 34 15 39 1 35 15 40 1 36 16 20 1 37 16 26 1 38 16 41 1 39 17 20 1 40 17 42 1 41 17 43 1 42 18 44 1 43 18 45 1 44 19 24 1 45 19 46 1 46 19 47 1 47 20 48 1 48 20 49 1 49 21 25 1 50 21 50 1 51 21 51 1 52 22 52 1 53 22 53 1 54 22 54 1 55 23 55 1 56 23 56 1 57 23 57 1 58 24 25 1 59 24 58 1 60 24 59 1 61 25 60 1 62 26 27 1 63 27 62 1 64 27 63 1 65 28 29 1 66 29 64 1 67 29 65 1 68 29 66 1 69 30 31 1 70 31 67 1 71 31 68 1 72 31 69 1 @SUBSTRUCTURE 1 noname 1