@MOLECULE DB07220 59 63 1 SMALL USER_CHARGES @ATOM 1 S1 0.7684 -4.4097 0.5662 S 1 noname -0.0378 2 O1 0.6797 -5.9914 0.8223 O.2 1 noname -0.1889 3 O2 1.5900 -3.6701 1.7295 O.2 1 noname -0.1889 4 N1 -0.7954 -3.7110 0.4506 N.3 1 noname 0.0889 5 C1 1.4165 -3.9486 -1.0963 C.3 1 noname 0.0732 6 C2 -1.9199 -4.4247 0.7018 C.2 1 noname -0.0083 7 C3 -0.6631 -2.5379 -0.3502 C.3 1 noname 0.0226 8 C4 0.4670 -2.7616 -1.4054 C.3 1 noname -0.0209 9 C5 -2.3505 -5.2644 -0.3597 C.2 1 noname 0.0002 10 C6 -2.5340 -4.4490 1.9972 C.2 1 noname -0.0265 11 C7 -3.3649 -6.1721 -0.0313 C.2 1 noname 0.0213 12 C8 -3.5826 -5.3738 2.2928 C.2 1 noname -0.0284 13 C9 -3.9348 -7.1364 -0.8046 C.2 1 noname 0.0507 14 C10 -3.9457 -6.2478 1.2356 C.2 1 noname -0.0578 15 N2 -4.8191 -7.7868 0.0001 N.2 1 noname -0.2883 16 N3 -3.5646 -7.2740 -2.0985 N.3 1 noname -0.1059 17 N4 -4.8274 -7.2619 1.1958 N.3 1 noname -0.0202 18 C11 -4.2147 -8.2687 -2.7728 C.2 1 noname 0.1383 19 O3 -5.0501 -8.9256 -2.1148 O.2 1 noname -0.2731 20 C12 -4.0393 -8.6778 -4.2534 C.3 1 noname 0.0468 21 C13 -4.9336 -9.8363 -4.6278 C.2 1 noname -0.0816 22 C14 -4.8416 -10.3685 -5.9487 C.2 1 noname -0.0578 23 C15 -5.8650 -10.4089 -3.6852 C.2 1 noname -0.0578 24 C16 -5.6806 -11.4800 -6.3079 C.2 1 noname -0.0658 25 C17 -6.6878 -11.4820 -3.9828 C.2 1 noname -0.0658 26 C18 -6.5745 -12.0289 -5.3069 C.2 1 noname -0.0337 27 N5 -7.4440 -13.0990 -5.5392 N.3 1 noname -0.1355 28 C19 -8.4847 -13.0137 -6.5713 C.3 1 noname 0.0031 29 C20 -7.5123 -14.2636 -4.6254 C.3 1 noname 0.0031 30 C21 -9.9133 -13.5593 -6.2134 C.3 1 noname -0.0400 31 C22 -8.8428 -14.2597 -3.8208 C.3 1 noname -0.0400 32 C23 -10.0955 -13.9463 -4.7028 C.3 1 noname -0.0508 33 H1 2.4215 -3.5325 -1.0256 H 1 noname 0.0478 34 H2 1.1974 -4.7218 -1.8326 H 1 noname 0.0478 35 H3 -1.6119 -2.4424 -0.8781 H 1 noname 0.0449 36 H4 -0.3410 -1.7559 0.3375 H 1 noname 0.0449 37 H5 1.0923 -1.8697 -1.3639 H 1 noname 0.0293 38 H6 -0.0411 -3.0283 -2.3321 H 1 noname 0.0293 39 H7 -1.9288 -5.2154 -1.3636 H 1 noname 0.0647 40 H8 -2.1990 -3.7547 2.7678 H 1 noname 0.0640 41 H9 -4.0751 -5.4102 3.2645 H 1 noname 0.0643 42 H10 -2.8633 -6.6849 -2.5243 H 1 noname 0.1387 43 H11 -5.4115 -7.5831 1.9546 H 1 noname 0.1755 44 H12 -4.3791 -7.8337 -4.8535 H 1 noname 0.0411 45 H13 -3.0182 -9.0446 -4.3577 H 1 noname 0.0411 46 H14 -4.1458 -9.9355 -6.6673 H 1 noname 0.0626 47 H15 -5.9531 -10.0023 -2.6777 H 1 noname 0.0626 48 H16 -5.6400 -11.8962 -7.3144 H 1 noname 0.0639 49 H17 -7.3747 -11.8680 -3.2297 H 1 noname 0.0639 50 H18 -8.5968 -11.9417 -6.7334 H 1 noname 0.0434 51 H19 -8.1044 -13.6491 -7.3711 H 1 noname 0.0434 52 H20 -7.5257 -15.1421 -5.2704 H 1 noname 0.0434 53 H21 -6.7008 -14.1240 -3.9113 H 1 noname 0.0434 54 H22 -10.5995 -12.7314 -6.3916 H 1 noname 0.0280 55 H23 -10.0237 -14.4886 -6.7722 H 1 noname 0.0280 56 H24 -8.9755 -15.2794 -3.4594 H 1 noname 0.0280 57 H25 -8.7596 -13.4365 -3.1113 H 1 noname 0.0280 58 H26 -10.5356 -13.0609 -4.2440 H 1 noname 0.0267 59 H27 -10.6528 -14.8828 -4.7248 H 1 noname 0.0267 @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 1 8 6 9 2 9 6 10 1 10 7 8 1 11 9 11 1 12 10 12 2 13 11 13 1 14 11 14 2 15 12 14 1 16 13 15 2 17 13 16 1 18 14 17 1 19 15 17 1 20 16 18 1 21 18 19 2 22 18 20 1 23 20 21 1 24 21 22 2 25 21 23 1 26 22 24 1 27 23 25 2 28 24 26 2 29 25 26 1 30 26 27 1 31 27 28 1 32 27 29 1 33 28 30 1 34 29 31 1 35 30 32 1 36 31 32 1 37 5 33 1 38 5 34 1 39 7 35 1 40 7 36 1 41 8 37 1 42 8 38 1 43 9 39 1 44 10 40 1 45 12 41 1 46 16 42 1 47 17 43 1 48 20 44 1 49 20 45 1 50 22 46 1 51 23 47 1 52 24 48 1 53 25 49 1 54 28 50 1 55 28 51 1 56 29 52 1 57 29 53 1 58 30 54 1 59 30 55 1 60 31 56 1 61 31 57 1 62 32 58 1 63 32 59 1 @SUBSTRUCTURE 1 noname 1