@MOLECULE DB01621 65 68 1 SMALL USER_CHARGES @ATOM 1 S1 -5.7524 -2.2543 2.3439 S 1 noname -0.1159 2 O1 -5.7399 -3.5781 1.4632 O.2 1 noname -0.1977 3 O2 -5.8341 -2.6428 3.8835 O.2 1 noname -0.1977 4 N1 -7.1268 -1.2904 1.9179 N.3 1 noname 0.0039 5 C1 -4.3041 -1.3541 2.0524 C.2 1 noname 0.0208 6 C2 -8.3521 -2.0316 2.2126 C.3 1 noname 0.0047 7 C3 -7.0785 -0.9764 0.4909 C.3 1 noname 0.0047 8 C4 -3.5366 -1.6120 0.8852 C.2 1 noname 0.0211 9 C5 -3.8921 -0.3650 2.9797 C.2 1 noname -0.0028 10 C6 -2.3010 -0.8919 0.6451 C.2 1 noname 0.0183 11 C7 -2.7273 0.4123 2.7628 C.2 1 noname -0.0131 12 N2 -1.3678 -1.2543 -0.3610 N.3 1 noname -0.0060 13 C8 -1.9646 0.1467 1.5827 C.2 1 noname 0.0031 14 C9 -0.3592 -0.4277 -0.9068 C.2 1 noname -0.0054 15 C10 -1.1984 -2.6937 -0.5591 C.3 1 noname 0.0094 16 S2 -0.5499 1.1520 1.3781 S.3 1 noname -0.0923 17 C11 0.1895 0.6458 -0.1142 C.2 1 noname -0.0260 18 C12 0.2969 -0.7118 -2.1692 C.2 1 noname -0.0515 19 C13 -0.0344 -3.1155 0.3449 C.3 1 noname -0.0267 20 C14 1.3854 1.3473 -0.4794 C.2 1 noname -0.0367 21 C15 1.4755 -0.0108 -2.5431 C.2 1 noname -0.0583 22 C16 -0.0451 -4.6065 0.6041 C.3 1 noname -0.0005 23 C17 2.0089 0.9929 -1.6994 C.2 1 noname -0.0768 24 N3 0.4798 -4.8946 1.9491 N.3 1 noname -0.3032 25 C18 1.1003 -6.2628 1.8194 C.3 1 noname -0.0015 26 C19 -0.5229 -4.6482 3.0563 C.3 1 noname -0.0015 27 C20 0.9008 -7.2870 2.9657 C.3 1 noname -0.0374 28 C21 -1.3473 -5.8771 3.5322 C.3 1 noname -0.0374 29 C22 -0.4592 -7.1487 3.7414 C.3 1 noname -0.0368 30 C23 -1.3046 -8.4039 3.5163 C.3 1 noname -0.0269 31 C24 -0.5460 -9.6289 4.0311 C.3 1 noname 0.0434 32 O3 -1.3307 -10.7938 3.8222 O.3 1 noname -0.3962 33 H1 -8.4793 -2.1085 3.2924 H 1 noname 0.0408 34 H2 -9.2059 -1.5079 1.7826 H 1 noname 0.0408 35 H3 -8.2845 -3.0309 1.7826 H 1 noname 0.0408 36 H4 -7.0590 -1.9021 -0.0844 H 1 noname 0.0408 37 H5 -7.9597 -0.3965 0.2164 H 1 noname 0.0408 38 H6 -6.1808 -0.3965 0.2766 H 1 noname 0.0408 39 H7 -3.8944 -2.3592 0.1768 H 1 noname 0.0656 40 H8 -4.4842 -0.1985 3.8796 H 1 noname 0.0639 41 H9 -2.4302 1.1827 3.4743 H 1 noname 0.0635 42 H10 -2.1065 -3.1701 -0.1897 H 1 noname 0.0439 43 H11 -0.8925 -2.8337 -1.5959 H 1 noname 0.0439 44 H12 -0.1026 -1.4650 -2.8484 H 1 noname 0.0639 45 H13 0.8807 -2.9118 -0.2111 H 1 noname 0.0293 46 H14 -0.2027 -2.6394 1.3109 H 1 noname 0.0293 47 H15 1.8087 2.1281 0.1526 H 1 noname 0.0635 48 H16 1.9740 -0.2445 -3.4839 H 1 noname 0.0623 49 H17 -1.0882 -4.9228 0.6123 H 1 noname 0.0431 50 H18 0.6560 -5.0586 -0.0975 H 1 noname 0.0431 51 H19 2.9234 1.5061 -1.9967 H 1 noname 0.0623 52 H20 0.6030 -6.6994 0.9533 H 1 noname 0.0430 53 H21 2.1722 -6.0672 1.7912 H 1 noname 0.0430 54 H22 0.0794 -4.3455 3.9128 H 1 noname 0.0430 55 H23 -1.2456 -3.9550 2.6259 H 1 noname 0.0430 56 H24 0.8700 -8.2622 2.4797 H 1 noname 0.0282 57 H25 1.6829 -7.0643 3.6915 H 1 noname 0.0282 58 H26 -1.7395 -5.6137 4.5144 H 1 noname 0.0282 59 H27 -2.0318 -6.1135 2.7175 H 1 noname 0.0282 60 H28 -0.1392 -7.0445 4.7782 H 1 noname 0.0304 61 H29 -2.1937 -8.3002 4.1382 H 1 noname 0.0293 62 H30 -1.4051 -8.5264 2.4379 H 1 noname 0.0293 63 H31 0.3414 -9.7611 3.4122 H 1 noname 0.0563 64 H32 -0.4472 -9.5349 5.1126 H 1 noname 0.0563 65 H33 -1.5819 -11.1668 4.6703 H 1 noname 0.2100 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 8 10 1 10 9 11 2 11 10 12 1 12 10 13 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 1 17 14 17 2 18 14 18 1 19 15 19 1 20 16 17 1 21 17 20 1 22 18 21 2 23 19 22 1 24 20 23 2 25 21 23 1 26 22 24 1 27 24 25 1 28 24 26 1 29 25 27 1 30 26 28 1 31 27 29 1 32 28 29 1 33 29 30 1 34 30 31 1 35 31 32 1 36 6 33 1 37 6 34 1 38 6 35 1 39 7 36 1 40 7 37 1 41 7 38 1 42 8 39 1 43 9 40 1 44 11 41 1 45 15 42 1 46 15 43 1 47 18 44 1 48 19 45 1 49 19 46 1 50 20 47 1 51 21 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 25 52 1 56 25 53 1 57 26 54 1 58 26 55 1 59 27 56 1 60 27 57 1 61 28 58 1 62 28 59 1 63 29 60 1 64 30 61 1 65 30 62 1 66 31 63 1 67 31 64 1 68 32 65 1 @SUBSTRUCTURE 1 noname 1