@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=3245 72 75 1 SMALL USER_CHARGES @ATOM 1 O1 5.8840 -3.4221 1.6661 O.2 1 noname -0.2566 2 C1 6.5950 -4.1071 0.9421 C.2 1 noname 0.0986 3 O2 7.4920 -3.5250 0.1451 O.3 1 noname -0.2064 4 C2 6.4410 -5.4822 0.9081 C.2 1 noname 0.0413 5 C3 7.6660 -2.1078 0.1602 C.3 1 noname 0.0567 6 C4 7.5490 -6.3702 0.8052 C.2 1 noname 0.0567 7 C5 5.1339 -6.0151 0.9572 C.2 1 noname -0.0080 8 C6 8.7830 -1.7338 -0.8228 C.3 1 noname -0.0292 9 C7 7.3169 -7.7652 0.7562 C.2 1 noname 0.0518 10 C8 8.8541 -5.9021 0.7842 C.2 1 noname 0.1032 11 C9 4.9178 -7.4002 0.9012 C.2 1 noname -0.0186 12 C10 10.1401 -2.2677 -0.3387 C.3 1 noname -0.0539 13 O3 8.3460 -8.6402 0.6753 O.3 1 noname -0.2772 14 C11 6.0088 -8.2742 0.8003 C.2 1 noname 0.0022 15 O4 9.2310 -5.2110 1.7213 O.2 1 noname -0.2873 16 C12 9.7411 -6.1490 -0.2527 C.2 1 noname 0.0530 17 C13 11.2281 -2.0157 -1.3887 C.3 1 noname -0.0653 18 C14 11.0181 -6.6850 0.0233 C.2 1 noname 0.0604 19 C15 9.4070 -5.8490 -1.5927 C.2 1 noname 0.0604 20 O5 11.3801 -6.9950 1.2904 O.3 1 noname -0.2755 21 C16 11.9361 -6.9130 -1.0156 C.2 1 noname 0.0193 22 O6 8.2009 -5.3249 -1.9117 O.3 1 noname -0.2755 23 C17 10.3320 -6.0770 -2.6257 C.2 1 noname 0.0193 24 C18 11.6091 -6.6119 -2.3557 C.2 1 noname 0.0281 25 C19 12.5101 -6.8359 -3.3827 C.2 1 noname 0.0954 26 O7 13.5321 -7.4819 -3.1866 O.2 1 noname -0.2571 27 O8 12.2771 -6.3308 -4.5987 O.3 1 noname -0.2025 28 C20 13.0801 -6.7198 -5.7157 C.3 1 noname 0.0970 29 C21 12.7800 -8.1498 -6.1757 C.3 1 noname 0.0550 30 C22 12.7670 -5.8657 -6.9538 C.3 1 noname 0.0239 31 N1 13.5730 -9.0988 -5.4786 N.3 1 noname -0.0732 32 C23 13.0870 -8.0627 -7.6718 C.3 1 noname 0.0138 33 N2 12.5219 -6.7747 -8.0848 N.3 1 noname -0.3123 34 C24 13.4889 -10.4359 -5.6736 C.2 1 noname 0.0096 35 O9 12.6849 -10.8648 -6.5336 O.2 1 noname -0.2963 36 C25 14.2850 -11.3349 -4.9245 C.2 1 noname -0.0244 37 C26 14.4239 -12.6819 -5.3325 C.2 1 noname -0.0079 38 C27 14.9590 -10.9168 -3.7534 C.2 1 noname -0.0079 39 C28 15.2159 -13.5809 -4.5974 C.2 1 noname -0.0175 40 C29 15.7510 -11.8148 -3.0173 C.2 1 noname -0.0175 41 C30 15.8810 -13.1478 -3.4392 C.2 1 noname 0.0141 42 O10 16.6420 -14.0169 -2.7371 O.3 1 noname -0.2838 43 H1 6.7389 -1.6228 -0.1477 H 1 noname 0.0573 44 H2 7.9340 -1.7728 1.1643 H 1 noname 0.0573 45 H3 4.3278 -5.3920 1.0282 H 1 noname 0.0631 46 H4 8.5500 -2.1578 -1.8008 H 1 noname 0.0290 47 H5 8.8340 -0.6476 -0.9077 H 1 noname 0.0290 48 H6 3.9667 -7.7712 0.9353 H 1 noname 0.0623 49 H7 10.4140 -1.7697 0.5923 H 1 noname 0.0264 50 H8 10.0670 -3.3388 -0.1577 H 1 noname 0.0264 51 H9 8.0829 -9.5842 0.6613 H 1 noname 0.2182 52 H10 5.8497 -9.2812 0.7624 H 1 noname 0.0650 53 H11 12.1801 -2.3996 -1.0207 H 1 noname 0.0230 54 H12 10.9700 -2.5266 -2.3167 H 1 noname 0.0230 55 H13 11.3201 -0.9446 -1.5757 H 1 noname 0.0230 56 H14 12.2891 -7.3490 1.3824 H 1 noname 0.2182 57 H15 12.8531 -7.3020 -0.7906 H 1 noname 0.0658 58 H16 8.0709 -5.1409 -2.8647 H 1 noname 0.2182 59 H17 10.0670 -5.8499 -3.5848 H 1 noname 0.0658 60 H18 14.1421 -6.6127 -5.4827 H 1 noname 0.0640 61 H19 11.7179 -8.3608 -6.0327 H 1 noname 0.0510 62 H20 11.8809 -5.2526 -6.7837 H 1 noname 0.0455 63 H21 13.6170 -5.2216 -7.1777 H 1 noname 0.0455 64 H22 14.1820 -8.7688 -4.8006 H 1 noname 0.1318 65 H23 14.1650 -8.0657 -7.8397 H 1 noname 0.0445 66 H24 12.6209 -8.8818 -8.2197 H 1 noname 0.0445 67 H25 11.5098 -6.9157 -8.1137 H 1 noname 0.1223 68 H26 13.9499 -13.0179 -6.1725 H 1 noname 0.0631 69 H27 14.8769 -9.9537 -3.4223 H 1 noname 0.0631 70 H28 15.3069 -14.5489 -4.9063 H 1 noname 0.0650 71 H29 16.2319 -11.4958 -2.1752 H 1 noname 0.0650 72 H30 17.0729 -13.6348 -1.9441 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 43 1 9 5 44 1 10 6 9 1 11 6 10 1 12 7 11 2 13 7 45 1 14 8 12 1 15 8 46 1 16 8 47 1 17 9 13 1 18 9 14 2 19 10 15 2 20 10 16 1 21 11 14 1 22 11 48 1 23 12 17 1 24 12 49 1 25 12 50 1 26 13 51 1 27 14 52 1 28 16 18 2 29 16 19 1 30 17 53 1 31 17 54 1 32 17 55 1 33 18 20 1 34 18 21 1 35 19 22 1 36 19 23 2 37 20 56 1 38 21 24 2 39 21 57 1 40 22 58 1 41 23 24 1 42 23 59 1 43 24 25 1 44 25 26 2 45 25 27 1 46 27 28 1 47 28 29 1 48 28 30 1 49 28 60 1 50 29 31 1 51 29 32 1 52 29 61 1 53 30 33 1 54 30 62 1 55 30 63 1 56 31 34 1 57 31 64 1 58 32 33 1 59 32 65 1 60 32 66 1 61 33 67 1 62 34 35 2 63 34 36 1 64 36 37 2 65 36 38 1 66 37 39 1 67 37 68 1 68 38 40 2 69 38 69 1 70 39 41 2 71 39 70 1 72 40 41 1 73 40 71 1 74 41 42 1 75 42 72 1 @SUBSTRUCTURE 1 noname 1