@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3213 70 73 1 SMALL USER_CHARGES @ATOM 1 O1 5.3723 -6.5198 4.2257 O.2 1 noname -0.2572 2 C1 5.0103 -5.6667 3.4267 C.2 1 noname 0.0951 3 O2 5.6612 -5.5487 2.2677 O.3 1 noname -0.2035 4 C2 3.9112 -4.8637 3.6877 C.2 1 noname 0.0284 5 C3 6.3892 -6.6467 1.7037 C.3 1 noname 0.0846 6 C4 3.2431 -4.9206 4.9298 C.2 1 noname 0.0193 7 C5 3.4152 -3.9776 2.7068 C.2 1 noname 0.0193 8 C6 5.4231 -7.7987 1.3298 C.3 1 noname 0.0537 9 C7 7.2111 -6.1256 0.5058 C.3 1 noname -0.0233 10 C8 2.1051 -4.1336 5.1788 C.2 1 noname 0.0607 11 C9 2.2791 -3.1856 2.9498 C.2 1 noname 0.0607 12 N1 6.0921 -9.0016 0.9568 N.3 1 noname -0.0733 13 C10 4.4671 -7.3886 0.1948 C.3 1 noname 0.0136 14 C11 6.3991 -5.2216 -0.4451 C.3 1 noname -0.0381 15 O3 1.5021 -4.2285 6.3869 O.3 1 noname -0.2755 16 C12 1.6021 -3.2645 4.1868 C.2 1 noname 0.0531 17 O4 1.8371 -2.3605 1.9709 O.3 1 noname -0.2755 18 C13 6.8340 -9.7586 1.8019 C.2 1 noname 0.0096 19 N2 5.1690 -7.3386 -1.0971 N.3 1 noname -0.3150 20 C14 5.5740 -5.9845 -1.4971 C.3 1 noname -0.0046 21 C15 0.4680 -2.5015 4.4139 C.2 1 noname 0.1010 22 O5 6.9630 -9.3846 2.9909 O.2 1 noname -0.2963 23 C16 7.4240 -10.9706 1.3699 C.2 1 noname -0.0244 24 O6 0.5270 -1.2894 4.2560 O.2 1 noname -0.2865 25 C17 -0.7390 -3.0555 4.7979 C.2 1 noname 0.0342 26 C18 7.5890 -11.2526 -0.0060 C.2 1 noname -0.0079 27 C19 7.8660 -11.9326 2.3070 C.2 1 noname -0.0079 28 C20 -1.3050 -2.7194 6.0510 C.2 1 noname 0.0447 29 C21 -1.4150 -3.9614 3.9480 C.2 1 noname 0.0447 30 C22 8.1719 -12.4585 -0.4299 C.2 1 noname -0.0175 31 C23 8.4489 -13.1396 1.8840 C.2 1 noname -0.0175 32 O7 -0.6471 -1.8114 6.8360 O.3 1 noname -0.2683 33 C24 -2.5141 -3.3264 6.4521 C.2 1 noname -0.0316 34 O8 -0.9351 -4.2734 2.7140 O.3 1 noname -0.2683 35 C25 -2.6141 -4.5624 4.3650 C.2 1 noname -0.0316 36 C26 8.6029 -13.4045 0.5140 C.2 1 noname 0.0141 37 C27 -1.2111 -1.2673 8.0321 C.3 1 noname 0.0423 38 C28 -3.1621 -4.2484 5.6171 C.2 1 noname -0.0266 39 C29 -1.1782 -3.3484 1.6490 C.3 1 noname 0.0423 40 O9 9.1638 -14.5615 0.0981 O.3 1 noname -0.2838 41 H1 7.0991 -7.0077 2.4508 H 1 noname 0.0627 42 H2 3.5811 -5.5466 5.6629 H 1 noname 0.0658 43 H3 3.8771 -3.9136 1.7978 H 1 noname 0.0658 44 H4 4.8060 -8.0206 2.2028 H 1 noname 0.0510 45 H5 8.0311 -5.5295 0.9068 H 1 noname 0.0294 46 H6 7.6391 -6.9616 -0.0471 H 1 noname 0.0294 47 H7 5.9580 -9.3336 0.0568 H 1 noname 0.1318 48 H8 3.6870 -8.1476 0.1218 H 1 noname 0.0445 49 H9 3.9910 -6.4336 0.4258 H 1 noname 0.0445 50 H10 5.7300 -4.5855 0.1339 H 1 noname 0.0280 51 H11 7.0951 -4.5705 -0.9751 H 1 noname 0.0280 52 H12 1.9250 -4.8555 7.0099 H 1 noname 0.2182 53 H13 2.3730 -2.3685 1.1509 H 1 noname 0.2182 54 H14 6.0250 -7.8855 -0.9961 H 1 noname 0.1222 55 H15 4.6830 -5.4005 -1.7351 H 1 noname 0.0427 56 H16 6.1740 -6.0775 -2.4031 H 1 noname 0.0427 57 H17 7.2889 -10.5795 -0.7119 H 1 noname 0.0631 58 H18 7.7649 -11.7585 3.3090 H 1 noname 0.0631 59 H19 8.2859 -12.6465 -1.4259 H 1 noname 0.0650 60 H20 8.7619 -13.8216 2.5751 H 1 noname 0.0650 61 H21 -2.9261 -3.1024 7.3561 H 1 noname 0.0650 62 H22 -3.0922 -5.2244 3.7530 H 1 noname 0.0650 63 H23 -0.5251 -0.5233 8.4392 H 1 noname 0.0535 64 H24 -2.1652 -0.7853 7.8152 H 1 noname 0.0535 65 H25 -1.3572 -2.0553 8.7732 H 1 noname 0.0535 66 H26 -4.0342 -4.6834 5.9171 H 1 noname 0.0624 67 H27 -0.7352 -3.7393 0.7330 H 1 noname 0.0535 68 H28 -2.2522 -3.2203 1.4951 H 1 noname 0.0535 69 H29 -0.7302 -2.3783 1.8711 H 1 noname 0.0535 70 H30 9.4298 -15.1694 0.8201 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 2 6 4 7 1 7 5 8 1 8 5 9 1 9 5 41 1 10 6 10 1 11 6 42 1 12 7 11 2 13 7 43 1 14 8 12 1 15 8 13 1 16 8 44 1 17 9 14 1 18 9 45 1 19 9 46 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 47 1 26 13 19 1 27 13 48 1 28 13 49 1 29 14 20 1 30 14 50 1 31 14 51 1 32 15 52 1 33 16 21 1 34 17 53 1 35 18 22 2 36 18 23 1 37 19 20 1 38 19 54 1 39 20 55 1 40 20 56 1 41 21 24 2 42 21 25 1 43 23 26 2 44 23 27 1 45 25 28 2 46 25 29 1 47 26 30 1 48 26 57 1 49 27 31 2 50 27 58 1 51 28 32 1 52 28 33 1 53 29 34 1 54 29 35 2 55 30 36 2 56 30 59 1 57 31 36 1 58 31 60 1 59 32 37 1 60 33 38 2 61 33 61 1 62 34 39 1 63 35 38 1 64 35 62 1 65 36 40 1 66 37 63 1 67 37 64 1 68 37 65 1 69 38 66 1 70 39 67 1 71 39 68 1 72 39 69 1 73 40 70 1 @SUBSTRUCTURE 1 noname 1