@MOLECULE DB01858 61 63 1 SMALL USER_CHARGES @ATOM 1 F1 2.2226 2.1539 5.6500 F 1 noname -0.1655 2 C1 2.0701 2.8886 4.5872 C.2 1 noname 0.0228 3 C2 0.8224 3.5692 4.3946 C.2 1 noname -0.0073 4 C3 3.1553 2.9849 3.6569 C.2 1 noname -0.0073 5 C4 0.6644 4.3761 3.2320 C.2 1 noname -0.0405 6 C5 2.9872 3.7803 2.4839 C.2 1 noname -0.0405 7 C6 1.7417 4.4576 2.2826 C.2 1 noname -0.0571 8 C7 1.5329 5.1675 1.0127 C.3 1 noname -0.0200 9 C8 0.8700 4.2565 -0.0680 C.3 1 noname -0.0015 10 C9 0.8838 4.9275 -1.4489 C.3 1 noname -0.0450 11 C10 1.8135 3.1742 -0.6230 C.3 1 noname -0.0450 12 C11 -0.5493 3.7324 0.2801 C.3 1 noname 0.0637 13 C12 1.8500 3.8660 -1.9916 C.3 1 noname -0.0520 14 O1 -1.3342 4.8894 0.5332 O.3 1 noname -0.2003 15 C13 -2.6240 4.4379 0.8378 C.2 1 noname 0.0498 16 O2 -3.0014 3.2471 0.8826 O.2 1 noname -0.2527 17 N1 -3.4487 5.6209 1.0943 N.3 1 noname -0.0308 18 C14 -4.8212 5.3162 1.5603 C.3 1 noname 0.0843 19 C15 -5.5635 6.6281 1.8198 C.2 1 noname 0.2047 20 C16 -4.9651 4.5609 2.9018 C.3 1 noname -0.0296 21 O3 -5.6242 7.2405 2.9078 O.2 1 noname -0.2593 22 C17 -6.2082 7.0470 0.5242 C.2 1 noname 0.1718 23 C18 -6.4483 4.3424 3.2075 C.3 1 noname -0.0516 24 O4 -6.0800 6.4325 -0.5567 O.2 1 noname -0.2501 25 N2 -6.9774 8.2246 0.6853 N.3 1 noname -0.1144 26 C19 -6.5907 3.5950 4.5349 C.3 1 noname -0.0561 27 C20 -7.3172 9.0127 -0.3674 C.2 1 noname -0.0340 28 C21 -8.0738 3.3765 4.8406 C.3 1 noname -0.0654 29 N3 -8.1204 10.0794 -0.2315 N.3 1 noname -0.0013 30 C22 -6.9061 8.9053 -1.7113 C.2 1 noname 0.0180 31 N4 -8.0483 10.7276 -1.3440 N.2 1 noname -0.2983 32 C23 -7.3107 10.0936 -2.2740 C.2 1 noname 0.0214 33 H1 0.0114 3.4751 5.1167 H 1 noname 0.0653 34 H2 4.0938 2.4613 3.8386 H 1 noname 0.0653 35 H3 -0.2653 4.9220 3.0715 H 1 noname 0.0626 36 H4 3.7940 3.8688 1.7564 H 1 noname 0.0626 37 H5 0.8246 5.9627 1.2452 H 1 noname 0.0322 38 H6 2.5335 5.4153 0.6584 H 1 noname 0.0322 39 H7 -0.0913 4.8356 -1.9273 H 1 noname 0.0273 40 H8 1.3754 5.8989 -1.3959 H 1 noname 0.0273 41 H9 2.7890 3.2332 -0.1402 H 1 noname 0.0273 42 H10 1.2975 2.2167 -0.6937 H 1 noname 0.0273 43 H11 -0.9794 3.2615 -0.6039 H 1 noname 0.0579 44 H12 -0.5035 3.1850 1.2215 H 1 noname 0.0579 45 H13 1.3663 3.2515 -2.7509 H 1 noname 0.0267 46 H14 2.8329 4.2964 -2.1837 H 1 noname 0.0267 47 H15 -3.1026 6.5605 0.9620 H 1 noname 0.1342 48 H16 -5.1733 4.6927 0.7386 H 1 noname 0.0557 49 H17 -4.5279 3.5727 2.7588 H 1 noname 0.0287 50 H18 -4.5805 5.2195 3.6805 H 1 noname 0.0287 51 H19 -6.8882 5.3290 3.3531 H 1 noname 0.0267 52 H20 -6.8355 3.6822 2.4315 H 1 noname 0.0267 53 H21 -7.2998 8.5169 1.5967 H 1 noname 0.1388 54 H22 -6.1508 2.6084 4.3892 H 1 noname 0.0264 55 H23 -6.2034 4.2552 5.3109 H 1 noname 0.0264 56 H24 -8.2229 3.3545 5.9201 H 1 noname 0.0230 57 H25 -8.6573 4.1901 4.4097 H 1 noname 0.0230 58 H26 -8.3979 2.4292 4.4097 H 1 noname 0.0230 59 H27 -8.6796 10.3469 0.5659 H 1 noname 0.1765 60 H28 -6.3888 8.0836 -2.2067 H 1 noname 0.0670 61 H29 -7.0876 10.4650 -3.2742 H 1 noname 0.0857 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 4 6 2 6 5 7 2 7 6 7 1 8 7 8 1 9 8 9 1 10 9 10 1 11 9 11 1 12 9 12 1 13 10 13 1 14 11 13 1 15 12 14 1 16 14 15 1 17 15 16 2 18 15 17 1 19 18 17 1 20 18 19 1 21 18 20 1 22 19 21 2 23 19 22 1 24 20 23 1 25 22 24 2 26 22 25 1 27 23 26 1 28 25 27 1 29 26 28 1 30 27 29 1 31 27 30 2 32 29 31 1 33 30 32 1 34 31 32 2 35 3 33 1 36 4 34 1 37 5 35 1 38 6 36 1 39 8 37 1 40 8 38 1 41 10 39 1 42 10 40 1 43 11 41 1 44 11 42 1 45 12 43 1 46 12 44 1 47 13 45 1 48 13 46 1 49 17 47 1 50 18 48 1 51 20 49 1 52 20 50 1 53 23 51 1 54 23 52 1 55 25 53 1 56 26 54 1 57 26 55 1 58 28 56 1 59 28 57 1 60 28 58 1 61 29 59 1 62 30 60 1 63 32 61 1 @SUBSTRUCTURE 1 noname 1