@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3214 63 67 1 SMALL USER_CHARGES @ATOM 1 O1 3.7692 1.9271 3.9447 O.2 1 noname -0.2870 2 C1 3.4201 1.1342 3.0817 C.2 1 noname 0.1063 3 C2 4.2361 0.0352 2.8158 C.2 1 noname 0.0621 4 C3 2.1380 1.2512 2.5298 C.2 1 noname 0.0656 5 C4 3.6370 -1.0937 2.2128 C.2 1 noname 0.0659 6 C5 5.6141 -0.0127 3.1249 C.2 1 noname 0.0625 7 C6 1.5839 0.0802 1.9508 C.2 1 noname 0.0572 8 C7 1.3629 2.4453 2.5348 C.2 1 noname 0.0432 9 O2 2.3119 -1.0777 1.8698 O.3 1 noname -0.1874 10 C8 4.3920 -2.2467 1.9428 C.2 1 noname 0.0279 11 O3 6.2471 1.0433 3.6849 O.3 1 noname -0.2754 12 C9 6.3651 -1.1687 2.8449 C.2 1 noname 0.0252 13 C10 0.2798 0.0803 1.4328 C.2 1 noname 0.0105 14 C11 1.8488 3.6454 3.0049 C.2 1 noname 0.0949 15 C12 0.0518 2.4264 2.0118 C.2 1 noname -0.0027 16 C13 5.7670 -2.3027 2.2539 C.2 1 noname 0.0301 17 C14 -0.4902 1.2514 1.4699 C.2 1 noname -0.0169 18 O4 1.2148 4.3165 3.8050 O.2 1 noname -0.2580 19 O5 2.9809 4.1395 2.5379 O.3 1 noname -0.2180 20 C15 6.5050 -3.4407 1.9729 C.2 1 noname 0.0952 21 O6 7.7240 -3.4387 2.0840 O.2 1 noname -0.2572 22 O7 5.8849 -4.5527 1.5710 O.3 1 noname -0.2035 23 C16 6.6199 -5.6948 1.1180 C.3 1 noname 0.0846 24 C17 5.6598 -6.9038 1.0130 C.3 1 noname 0.0537 25 C18 7.3689 -5.4177 -0.2050 C.3 1 noname -0.0233 26 N1 6.3038 -8.0827 0.5340 N.3 1 noname -0.0733 27 C19 4.4407 -6.6177 0.1180 C.3 1 noname 0.0136 28 C20 6.6278 -4.4986 -1.1920 C.3 1 noname -0.0381 29 C21 7.2628 -8.7567 1.2161 C.2 1 noname 0.0096 30 N2 4.7967 -6.2106 -1.2519 N.3 1 noname -0.3150 31 C22 5.1247 -4.7806 -1.3469 C.3 1 noname -0.0046 32 O8 7.6118 -8.3277 2.3402 O.2 1 noname -0.2963 33 C23 7.8618 -9.9207 0.6801 C.2 1 noname -0.0244 34 C24 9.0798 -10.4077 1.2062 C.2 1 noname -0.0079 35 C25 7.2627 -10.6277 -0.3888 C.2 1 noname -0.0079 36 C26 9.6848 -11.5617 0.6782 C.2 1 noname -0.0175 37 C27 7.8657 -11.7827 -0.9167 C.2 1 noname -0.0175 38 C28 9.0777 -12.2497 -0.3847 C.2 1 noname 0.0141 39 O9 9.6647 -13.3587 -0.8877 O.3 1 noname -0.2838 40 H1 3.9299 -3.0478 1.5088 H 1 noname 0.0659 41 H2 7.1991 0.9024 3.8710 H 1 noname 0.2182 42 H3 7.3591 -1.1816 3.0760 H 1 noname 0.0658 43 H4 -0.1082 -0.7706 1.0248 H 1 noname 0.0650 44 H5 -0.5152 3.2765 2.0159 H 1 noname 0.0631 45 H6 -1.4383 1.2514 1.0929 H 1 noname 0.0623 46 H7 3.2378 4.9876 2.9530 H 1 noname 0.2216 47 H8 7.3659 -5.9397 1.8760 H 1 noname 0.0627 48 H9 5.2737 -7.1087 2.0131 H 1 noname 0.0510 49 H10 7.5909 -6.3607 -0.7029 H 1 noname 0.0294 50 H11 8.3199 -4.9426 0.0360 H 1 noname 0.0294 51 H12 6.0217 -8.4357 -0.3219 H 1 noname 0.1318 52 H13 3.8487 -7.5307 0.0510 H 1 noname 0.0445 53 H14 3.8166 -5.8566 0.5901 H 1 noname 0.0445 54 H15 7.1037 -4.6056 -2.1680 H 1 noname 0.0280 55 H16 6.7487 -3.4635 -0.8699 H 1 noname 0.0280 56 H17 5.6197 -6.7416 -1.5399 H 1 noname 0.1222 57 H18 4.5686 -4.2055 -0.6058 H 1 noname 0.0427 58 H19 4.8206 -4.4285 -2.3339 H 1 noname 0.0427 59 H20 9.5388 -9.9216 1.9793 H 1 noname 0.0631 60 H21 6.3786 -10.3106 -0.7897 H 1 noname 0.0631 61 H22 10.5648 -11.8987 1.0682 H 1 noname 0.0650 62 H23 7.4196 -12.2807 -1.6878 H 1 noname 0.0650 63 H24 9.1787 -13.7786 -1.6277 H 1 noname 0.2181 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 2 12 7 13 1 13 7 9 1 14 8 14 1 15 8 15 2 16 10 16 2 17 10 40 1 18 11 41 1 19 12 16 1 20 12 42 1 21 13 17 2 22 13 43 1 23 14 18 2 24 14 19 1 25 15 17 1 26 15 44 1 27 16 20 1 28 17 45 1 29 19 46 1 30 20 21 2 31 20 22 1 32 22 23 1 33 23 24 1 34 23 25 1 35 23 47 1 36 24 26 1 37 24 27 1 38 24 48 1 39 25 28 1 40 25 49 1 41 25 50 1 42 26 29 1 43 26 51 1 44 27 30 1 45 27 52 1 46 27 53 1 47 28 31 1 48 28 54 1 49 28 55 1 50 29 32 2 51 29 33 1 52 30 31 1 53 30 56 1 54 31 57 1 55 31 58 1 56 33 34 2 57 33 35 1 58 34 36 1 59 34 59 1 60 35 37 2 61 35 60 1 62 36 38 2 63 36 61 1 64 37 38 1 65 37 62 1 66 38 39 1 67 39 63 1 @SUBSTRUCTURE 1 noname 1