@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3985 56 59 1 SMALL USER_CHARGES @ATOM 1 S1 3.1453 -0.4489 2.4258 S.3 1 noname -0.0635 2 S2 3.2703 -2.4590 2.9059 S.3 1 noname -0.0635 3 C1 1.5542 -0.3108 1.7568 C.2 1 noname -0.0699 4 C2 3.4162 -3.2070 1.3519 C.2 1 noname -0.0699 5 N1 0.6421 -1.2978 1.7409 N.3 1 noname -0.0424 6 C3 1.0281 0.8132 1.1199 C.2 1 noname -0.0057 7 N2 3.5472 -2.5388 0.1919 N.3 1 noname -0.0424 8 C4 3.3792 -4.5770 1.0939 C.2 1 noname -0.0057 9 C5 -0.4669 -0.8627 1.1269 C.2 1 noname -0.0767 10 C6 -0.2590 0.4572 0.7279 C.2 1 noname -0.0256 11 C7 1.7101 2.0993 0.8969 C.3 1 noname -0.0155 12 C8 3.6032 -3.4188 -0.8160 C.2 1 noname -0.0767 13 C9 3.5011 -4.7050 -0.2870 C.2 1 noname -0.0256 14 C10 3.2281 -5.6540 2.0850 C.3 1 noname -0.0155 15 C11 -1.6821 -1.5257 0.8710 C.2 1 noname -0.0392 16 C12 -1.2611 1.1784 0.0589 C.2 1 noname -0.0444 17 C13 2.0290 2.3174 -0.5960 C.3 1 noname 0.0376 18 C14 3.7371 -3.1977 -2.1980 C.2 1 noname -0.0392 19 C15 3.5321 -5.8340 -1.1220 C.2 1 noname -0.0444 20 C16 1.8569 -6.3480 1.9611 C.3 1 noname 0.0376 21 C17 -2.6922 -0.8056 0.1950 C.2 1 noname -0.0531 22 C18 -1.9112 -2.9187 1.2860 C.3 1 noname 0.0069 23 C19 -2.4843 0.5324 -0.2059 C.2 1 noname -0.0547 24 C20 2.7120 3.5656 -0.7910 C.2 1 noname 0.1349 25 C21 3.7650 -4.3308 -3.0430 C.2 1 noname -0.0531 26 C22 3.8481 -1.8306 -2.7280 C.3 1 noname 0.0069 27 C23 3.6630 -5.6339 -2.5110 C.2 1 noname -0.0547 28 C24 1.7149 -7.3700 2.9602 C.2 1 noname 0.1349 29 O1 3.8450 3.5917 -1.2410 O.2 1 noname -0.2558 30 O2 2.1139 4.7027 -0.4949 O.3 1 noname -0.2188 31 O3 0.8417 -7.2950 3.8074 O.2 1 noname -0.2558 32 O4 2.5268 -8.4091 2.9673 O.3 1 noname -0.2188 33 H1 0.7671 -2.1858 2.1110 H 1 noname 0.1533 34 H2 3.5872 -1.5747 0.0999 H 1 noname 0.1533 35 H3 2.6451 2.1184 1.4590 H 1 noname 0.0322 36 H4 1.0720 2.9075 1.2590 H 1 noname 0.0322 37 H5 3.3161 -5.2379 3.0912 H 1 noname 0.0322 38 H6 4.0261 -6.3850 1.9431 H 1 noname 0.0322 39 H7 -1.1112 2.1475 -0.2269 H 1 noname 0.0629 40 H8 1.1089 2.3335 -1.1800 H 1 noname 0.0376 41 H9 2.6590 1.5004 -0.9540 H 1 noname 0.0376 42 H10 3.4610 -6.7770 -0.7369 H 1 noname 0.0629 43 H11 1.0639 -5.6079 2.0842 H 1 noname 0.0376 44 H12 1.7579 -6.8100 0.9781 H 1 noname 0.0376 45 H13 -3.5863 -1.2546 -0.0069 H 1 noname 0.0626 46 H14 -1.0372 -3.3287 1.7952 H 1 noname 0.0280 47 H15 -2.7633 -2.9617 1.9651 H 1 noname 0.0280 48 H16 -2.1232 -3.5307 0.4081 H 1 noname 0.0280 49 H17 -3.2273 1.0365 -0.6919 H 1 noname 0.0622 50 H18 3.8600 -4.2077 -4.0520 H 1 noname 0.0626 51 H19 3.9540 -1.8385 -3.8140 H 1 noname 0.0280 52 H20 2.9530 -1.2645 -2.4669 H 1 noname 0.0280 53 H21 4.7200 -1.3395 -2.2949 H 1 noname 0.0280 54 H22 3.6840 -6.4389 -3.1380 H 1 noname 0.0622 55 H23 2.6678 5.4928 -0.6659 H 1 noname 0.2213 56 H24 2.3438 -9.0430 3.6904 H 1 noname 0.2213 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 33 1 10 6 10 1 11 6 11 1 12 7 12 1 13 7 34 1 14 8 13 1 15 8 14 1 16 9 15 1 17 9 10 2 18 10 16 1 19 11 17 1 20 11 35 1 21 11 36 1 22 12 18 1 23 12 13 2 24 13 19 1 25 14 20 1 26 14 37 1 27 14 38 1 28 15 21 2 29 15 22 1 30 16 23 2 31 16 39 1 32 17 24 1 33 17 40 1 34 17 41 1 35 18 25 2 36 18 26 1 37 19 27 2 38 19 42 1 39 20 28 1 40 20 43 1 41 20 44 1 42 21 23 1 43 21 45 1 44 22 46 1 45 22 47 1 46 22 48 1 47 23 49 1 48 24 29 2 49 24 30 1 50 25 27 1 51 25 50 1 52 26 51 1 53 26 52 1 54 26 53 1 55 27 54 1 56 28 31 2 57 28 32 1 58 30 55 1 59 32 56 1 @SUBSTRUCTURE 1 noname 1