@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446310 60 64 1 SMALL USER_CHARGES @ATOM 1 O1 26.2016 -1.6733 4.4959 O.2 1 noname -0.2481 2 C1 26.3755 -2.4202 3.5430 C.2 1 noname 0.1480 3 O2 27.1725 -2.0772 2.5331 O.3 1 noname -0.2046 4 C2 25.6845 -3.6822 3.4591 C.3 1 noname 0.0965 5 C3 27.8634 -0.8272 2.5731 C.3 1 noname 0.0454 6 N1 26.6185 -4.8081 3.3871 N.3 1 noname -0.3027 7 C4 24.8125 -4.0311 4.6721 C.3 1 noname 0.0002 8 C5 25.7664 -5.9820 3.5992 C.3 1 noname 0.0230 9 C6 24.6744 -5.5550 4.5971 C.3 1 noname 0.0788 10 O3 23.3654 -5.8920 4.1281 O.3 1 noname -0.2610 11 C7 22.9904 -7.1949 3.9872 C.2 1 noname 0.0399 12 C8 22.4844 -7.6228 2.7463 C.2 1 noname 0.0294 13 C9 23.0793 -8.1138 5.0512 C.2 1 noname -0.0179 14 N2 22.4083 -6.7578 1.7053 N.2 1 noname -0.2197 15 C10 22.0663 -8.9628 2.5623 C.2 1 noname 0.0234 16 C11 22.6653 -9.4458 4.8753 C.2 1 noname -0.0463 17 C12 21.9493 -7.0737 0.4684 C.2 1 noname 0.0110 18 C13 21.5753 -9.3367 1.2984 C.2 1 noname -0.0327 19 C14 22.1583 -9.8717 3.6353 C.2 1 noname -0.0454 20 C15 21.9322 -6.0727 -0.5384 C.2 1 noname -0.0584 21 C16 21.5152 -8.4007 0.2525 C.2 1 noname -0.0120 22 N3 22.3271 -4.7797 -0.4613 N.3 1 noname -0.1051 23 C17 21.4922 -6.2457 -1.8543 C.2 1 noname 0.0334 24 C18 22.1281 -4.2207 -1.6773 C.2 1 noname 0.0129 25 C19 22.8421 -4.0597 0.5776 C.2 1 noname -0.0634 26 N4 21.6161 -5.1027 -2.5442 N.2 1 noname -0.2185 27 C20 22.4400 -2.8777 -1.9322 C.2 1 noname 0.0276 28 C21 23.1760 -2.7077 0.3817 C.2 1 noname -0.0170 29 C22 22.9750 -2.1107 -0.8762 C.2 1 noname 0.0526 30 O4 23.3179 -0.7946 -0.9961 O.3 1 noname -0.2656 31 C23 23.1489 -0.0646 -2.2150 C.3 1 noname 0.0768 32 C24 23.6308 1.3743 -2.0030 C.3 1 noname 0.0703 33 O5 23.4708 2.1073 -3.2139 O.3 1 noname -0.3821 34 C25 23.8827 3.4703 -3.1929 C.3 1 noname 0.0357 35 H1 25.0615 -3.6781 2.5641 H 1 noname 0.0574 36 H2 28.4644 -0.7221 1.6702 H 1 noname 0.0536 37 H3 27.1474 -0.0061 2.6222 H 1 noname 0.0536 38 H4 28.5184 -0.7911 3.4441 H 1 noname 0.0536 39 H5 26.9854 -4.8491 2.4332 H 1 noname 0.1231 40 H6 23.8434 -3.5321 4.6161 H 1 noname 0.0315 41 H7 25.3214 -3.7601 5.5981 H 1 noname 0.0315 42 H8 25.3144 -6.2690 2.6472 H 1 noname 0.0455 43 H9 26.3494 -6.8130 3.9942 H 1 noname 0.0455 44 H10 24.8654 -5.9830 5.5831 H 1 noname 0.0622 45 H11 23.4383 -7.8118 5.9573 H 1 noname 0.0650 46 H12 22.7313 -10.1047 5.6513 H 1 noname 0.0623 47 H13 21.2613 -10.2936 1.1304 H 1 noname 0.0630 48 H14 21.8602 -10.8416 3.5204 H 1 noname 0.0629 49 H15 21.1582 -8.6976 -0.6554 H 1 noname 0.0646 50 H16 21.1261 -7.1126 -2.2482 H 1 noname 0.0861 51 H17 22.9931 -4.4747 1.4956 H 1 noname 0.0797 52 H18 22.2820 -2.4766 -2.8562 H 1 noname 0.0687 53 H19 23.5630 -2.1617 1.1527 H 1 noname 0.0663 54 H20 22.0959 -0.0476 -2.5010 H 1 noname 0.0596 55 H21 23.7378 -0.5206 -3.0120 H 1 noname 0.0596 56 H22 23.0418 1.8383 -1.2100 H 1 noname 0.0590 57 H23 24.6817 1.3623 -1.7140 H 1 noname 0.0590 58 H24 23.7096 3.9123 -4.1738 H 1 noname 0.0529 59 H25 23.3087 4.0193 -2.4448 H 1 noname 0.0529 60 H26 24.9456 3.5334 -2.9538 H 1 noname 0.0529 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 4 7 1 7 4 35 1 8 5 36 1 9 5 37 1 10 5 38 1 11 6 8 1 12 6 39 1 13 7 9 1 14 7 40 1 15 7 41 1 16 8 9 1 17 8 42 1 18 8 43 1 19 9 10 1 20 9 44 1 21 10 11 1 22 11 12 1 23 11 13 2 24 12 14 2 25 12 15 1 26 13 16 1 27 13 45 1 28 14 17 1 29 15 18 2 30 15 19 1 31 16 19 2 32 16 46 1 33 17 20 1 34 17 21 2 35 18 21 1 36 18 47 1 37 19 48 1 38 20 22 1 39 20 23 2 40 21 49 1 41 22 24 1 42 22 25 1 43 23 26 1 44 23 50 1 45 24 27 1 46 24 26 2 47 25 28 2 48 25 51 1 49 27 29 2 50 27 52 1 51 28 29 1 52 28 53 1 53 29 30 1 54 30 31 1 55 31 32 1 56 31 54 1 57 31 55 1 58 32 33 1 59 32 56 1 60 32 57 1 61 33 34 1 62 34 58 1 63 34 59 1 64 34 60 1 @SUBSTRUCTURE 1 noname 1