@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3233 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.7579 -5.8977 0.0000 O.2 1 noname -0.2572 2 C1 2.4099 -6.7666 -0.5629 C.2 1 noname 0.0951 3 O2 3.6178 -6.4346 -1.0178 O.3 1 noname -0.2035 4 C2 1.9678 -8.0785 -0.5878 C.2 1 noname 0.0284 5 C3 4.5437 -5.8856 -0.0768 C.3 1 noname 0.0834 6 C4 2.8497 -9.1274 -0.9208 C.2 1 noname 0.0193 7 C5 0.6449 -8.4085 -0.2218 C.2 1 noname 0.0193 8 C6 5.1736 -6.9774 0.7941 C.3 1 noname 0.0413 9 C7 5.7626 -5.2695 -0.7667 C.3 1 noname -0.0245 10 C8 2.4367 -10.4683 -0.8557 C.2 1 noname 0.0607 11 C9 0.2229 -9.7474 -0.1568 C.2 1 noname 0.0607 12 N1 4.2616 -7.4584 1.7710 N.3 1 noname -0.0742 13 C10 6.4115 -6.2884 1.3781 C.3 1 noname -0.0347 14 C11 6.8865 -5.3245 0.2792 C.3 1 noname -0.0492 15 O3 3.3306 -11.4412 -1.1487 O.3 1 noname -0.2755 16 C12 1.1207 -10.7933 -0.4607 C.2 1 noname 0.0531 17 O4 -1.0520 -10.0113 0.2111 O.3 1 noname -0.2755 18 C13 4.5075 -8.5413 2.5450 C.2 1 noname 0.0093 19 C14 0.7337 -12.1172 -0.3597 C.2 1 noname 0.1008 20 O5 5.6255 -9.0992 2.4561 O.2 1 noname -0.2963 21 C15 3.5105 -9.0732 3.3960 C.2 1 noname -0.0244 22 O6 0.8126 -12.8201 -1.3586 O.2 1 noname -0.2865 23 C16 0.2487 -12.6761 0.8142 C.2 1 noname 0.0330 24 C17 3.8495 -9.9881 4.4190 C.2 1 noname -0.0079 25 C18 2.1485 -8.7322 3.2261 C.2 1 noname -0.0079 26 C19 -0.9852 -13.3700 0.8083 C.2 1 noname 0.0446 27 C20 0.9756 -12.5680 2.0232 C.2 1 noname 0.0434 28 C21 2.8585 -10.5461 5.2450 C.2 1 noname -0.0175 29 C22 1.1555 -9.2921 4.0481 C.2 1 noname -0.0175 30 O7 -1.6702 -13.4519 -0.3716 O.3 1 noname -0.2651 31 C23 -1.4743 -13.9369 2.0043 C.2 1 noname -0.0319 32 O8 2.1645 -11.9220 2.0672 O.3 1 noname -0.2770 33 C24 0.4775 -13.1359 3.2072 C.2 1 noname -0.0329 34 C25 1.5105 -10.2010 5.0581 C.2 1 noname 0.0141 35 C26 -2.8253 -14.2749 -0.5595 C.3 1 noname 0.0657 36 C27 -0.7473 -13.8199 3.1982 C.2 1 noname -0.0269 37 O9 0.5605 -10.7559 5.8421 O.3 1 noname -0.2838 38 C28 -3.2523 -14.1818 -2.0274 C.3 1 noname 0.0165 39 N2 -2.1544 -14.6298 -2.8853 N.3 1 noname -0.3282 40 H1 4.0737 -5.1236 0.5501 H 1 noname 0.0626 41 H2 3.8127 -8.9184 -1.1897 H 1 noname 0.0658 42 H3 -0.0160 -7.6685 0.0211 H 1 noname 0.0658 43 H4 5.4925 -7.7964 0.1461 H 1 noname 0.0496 44 H5 6.0385 -5.8724 -1.6327 H 1 noname 0.0294 45 H6 5.5596 -4.2435 -1.0757 H 1 noname 0.0294 46 H7 3.3946 -7.0304 1.8381 H 1 noname 0.1317 47 H8 7.1834 -7.0174 1.6241 H 1 noname 0.0283 48 H9 6.1375 -5.7214 2.2691 H 1 noname 0.0283 49 H10 7.8044 -5.6924 -0.1796 H 1 noname 0.0268 50 H11 7.0575 -4.3345 0.7032 H 1 noname 0.0268 51 H12 4.2225 -11.1192 -1.3936 H 1 noname 0.2182 52 H13 -1.5980 -9.2193 0.3952 H 1 noname 0.2182 53 H14 4.8234 -10.2571 4.5670 H 1 noname 0.0631 54 H15 1.8645 -8.0802 2.4941 H 1 noname 0.0631 55 H16 3.1184 -11.2080 5.9770 H 1 noname 0.0650 56 H17 0.1765 -9.0431 3.9041 H 1 noname 0.0650 57 H18 -2.3632 -14.4359 2.0113 H 1 noname 0.0650 58 H19 2.5764 -11.8800 2.9562 H 1 noname 0.2182 59 H20 1.0055 -13.0549 4.0762 H 1 noname 0.0650 60 H21 -2.5923 -15.3148 -0.3204 H 1 noname 0.0585 61 H22 -3.6432 -13.9278 0.0734 H 1 noname 0.0585 62 H23 -1.1074 -14.2318 4.0592 H 1 noname 0.0624 63 H24 -0.3544 -10.4689 5.6382 H 1 noname 0.2181 64 H25 -4.1273 -14.8107 -2.1963 H 1 noname 0.0449 65 H26 -3.4983 -13.1468 -2.2663 H 1 noname 0.0449 66 H27 -2.4114 -14.3957 -3.8462 H 1 noname 0.1185 67 H28 -1.3445 -14.0507 -2.6432 H 1 noname 0.1185 @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 40 1 10 6 10 1 11 6 41 1 12 7 11 2 13 7 42 1 14 8 12 1 15 8 13 1 16 8 43 1 17 9 14 1 18 9 44 1 19 9 45 1 20 10 15 1 21 10 16 2 22 11 17 1 23 11 16 1 24 12 18 1 25 12 46 1 26 13 14 1 27 13 47 1 28 13 48 1 29 14 49 1 30 14 50 1 31 15 51 1 32 16 19 1 33 17 52 1 34 18 20 2 35 18 21 1 36 19 22 2 37 19 23 1 38 21 24 2 39 21 25 1 40 23 26 2 41 23 27 1 42 24 28 1 43 24 53 1 44 25 29 2 45 25 54 1 46 26 30 1 47 26 31 1 48 27 32 1 49 27 33 2 50 28 34 2 51 28 55 1 52 29 34 1 53 29 56 1 54 30 35 1 55 31 36 2 56 31 57 1 57 32 58 1 58 33 36 1 59 33 59 1 60 34 37 1 61 35 38 1 62 35 60 1 63 35 61 1 64 36 62 1 65 37 63 1 66 38 39 1 67 38 64 1 68 38 65 1 69 39 66 1 70 39 67 1 @SUBSTRUCTURE 1 noname 1