@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439938 80 86 1 SMALL USER_CHARGES @ATOM 1 S1 5.4875 5.5777 11.3575 S.3 1 noname -0.1999 2 C1 6.5575 4.5917 10.4116 C.2 1 noname 0.0381 3 C2 4.4855 5.7277 9.9576 C.2 1 noname 0.0197 4 C3 7.7624 4.0488 10.9096 C.2 1 noname 0.0010 5 C4 6.1324 4.3538 9.0927 C.2 1 noname 0.0190 6 C5 4.9345 5.0278 8.8297 C.2 1 noname 0.0012 7 C6 3.3065 6.4898 9.9186 C.2 1 noname -0.0230 8 C7 8.2184 4.3308 12.2237 C.2 1 noname 0.0090 9 C8 8.5193 3.2208 10.0527 C.2 1 noname -0.0248 10 C9 6.9084 3.5388 8.2347 C.2 1 noname 0.0055 11 C10 4.1874 5.0879 7.6347 C.2 1 noname -0.0374 12 C11 2.5654 6.5488 8.7257 C.2 1 noname -0.0524 13 C12 8.3643 5.6629 12.6827 C.2 1 noname 0.0537 14 C13 8.5593 3.2739 13.0967 C.2 1 noname -0.0200 15 C14 8.0963 2.9679 8.7378 C.2 1 noname -0.0215 16 N1 6.5223 3.2529 6.9658 N.3 1 noname -0.1347 17 C15 3.0054 5.8489 7.5868 C.2 1 noname -0.0550 18 O1 8.0812 6.7139 11.8427 O.3 1 noname -0.1934 19 C16 8.8242 5.9309 13.9937 C.2 1 noname 0.0217 20 C17 9.0153 3.5339 14.3987 C.2 1 noname -0.0510 21 C18 7.2453 3.5369 5.8539 C.2 1 noname 0.1298 22 C19 8.1702 8.0349 12.2128 C.2 1 noname -0.0514 23 C20 8.9472 7.2829 14.3917 C.2 1 noname 0.0918 24 C21 9.1452 4.8569 14.8488 C.2 1 noname -0.0099 25 O2 8.3472 4.1300 5.9140 O.2 1 noname -0.2757 26 C22 6.7362 3.1340 4.5379 C.3 1 noname 0.0340 27 N2 7.8061 8.9760 11.2798 N.3 1 noname -0.1049 28 C23 8.6191 8.3280 13.5098 C.2 1 noname 0.0683 29 O3 9.3441 7.5860 15.5398 O.2 1 noname -0.2932 30 C24 5.3552 3.7390 4.2410 C.3 1 noname 0.0035 31 C25 7.3221 8.5820 9.9879 C.3 1 noname 0.0286 32 C26 7.8621 10.3970 11.4729 C.3 1 noname 0.0286 33 N3 4.9761 3.4020 2.8641 N.3 1 noname -0.3149 34 C27 8.2120 9.2010 8.8989 C.3 1 noname 0.0599 35 C28 8.7550 11.0181 10.3869 C.3 1 noname 0.0599 36 C29 3.6211 3.8861 2.5731 C.3 1 noname 0.0080 37 O4 8.2960 10.6111 9.0990 O.3 1 noname -0.3786 38 C30 3.2001 3.4132 1.1732 C.3 1 noname 0.0110 39 N4 3.4120 1.9612 0.9862 N.3 1 noname -0.2974 40 C31 3.2029 1.6163 -0.4357 C.3 1 noname 0.0219 41 C32 2.4940 1.1653 1.8282 C.3 1 noname 0.0219 42 C33 3.4489 0.1173 -0.6556 C.3 1 noname 0.0595 43 C34 2.7379 -0.3336 1.5993 C.3 1 noname 0.0595 44 O5 2.6038 -0.6325 0.2123 O.3 1 noname -0.3786 45 H1 2.9924 6.9968 10.7477 H 1 noname 0.0637 46 H2 9.3943 2.8049 10.3767 H 1 noname 0.0630 47 H3 4.4914 4.5949 6.7988 H 1 noname 0.0629 48 H4 1.7074 7.0999 8.6847 H 1 noname 0.0623 49 H5 8.4693 2.3029 12.7907 H 1 noname 0.0630 50 H6 8.6642 2.3660 8.1388 H 1 noname 0.0639 51 H7 5.6533 2.8409 6.8438 H 1 noname 0.1371 52 H8 2.4653 5.8959 6.7218 H 1 noname 0.0622 53 H9 9.2522 2.7589 15.0198 H 1 noname 0.0623 54 H10 9.4761 5.0320 15.7988 H 1 noname 0.0631 55 H11 7.4372 3.4570 3.7680 H 1 noname 0.0374 56 H12 6.6622 2.0460 4.5080 H 1 noname 0.0374 57 H13 8.7091 9.2880 13.8348 H 1 noname 0.0702 58 H14 4.6201 3.3240 4.9320 H 1 noname 0.0432 59 H15 5.3922 4.8240 4.3520 H 1 noname 0.0432 60 H16 6.3050 8.9550 9.8630 H 1 noname 0.0459 61 H17 7.3060 7.5021 9.8409 H 1 noname 0.0459 62 H18 8.2520 10.6981 12.4419 H 1 noname 0.0459 63 H19 6.8551 10.8051 11.3719 H 1 noname 0.0459 64 H20 4.9411 2.3821 2.7981 H 1 noname 0.1222 65 H21 7.7830 8.9991 7.9180 H 1 noname 0.0580 66 H22 9.2100 8.7631 8.9520 H 1 noname 0.0580 67 H23 8.7150 12.1051 10.4580 H 1 noname 0.0580 68 H24 9.7850 10.6881 10.5290 H 1 noname 0.0580 69 H25 2.9161 3.5061 3.3142 H 1 noname 0.0441 70 H26 3.6061 4.9761 2.6001 H 1 noname 0.0441 71 H27 2.1510 3.6662 1.0092 H 1 noname 0.0443 72 H28 3.8060 3.9572 0.4472 H 1 noname 0.0443 73 H29 3.8999 2.1783 -1.0576 H 1 noname 0.0454 74 H30 2.1819 1.8593 -0.7356 H 1 noname 0.0454 75 H31 1.4569 1.4013 1.5832 H 1 noname 0.0454 76 H32 2.6679 1.3793 2.8823 H 1 noname 0.0454 77 H33 3.2249 -0.1415 -1.6905 H 1 noname 0.0579 78 H34 4.4928 -0.1165 -0.4456 H 1 noname 0.0579 79 H35 3.7419 -0.5935 1.9353 H 1 noname 0.0579 80 H36 2.0089 -0.9125 2.1663 H 1 noname 0.0579 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 7 12 2 13 7 45 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 46 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 47 1 22 12 17 1 23 12 48 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 49 1 28 15 50 1 29 16 21 1 30 16 51 1 31 17 52 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 53 1 37 21 25 2 38 21 26 1 39 22 27 1 40 22 28 2 41 23 29 2 42 23 28 1 43 24 54 1 44 26 30 1 45 26 55 1 46 26 56 1 47 27 31 1 48 27 32 1 49 28 57 1 50 30 33 1 51 30 58 1 52 30 59 1 53 31 34 1 54 31 60 1 55 31 61 1 56 32 35 1 57 32 62 1 58 32 63 1 59 33 36 1 60 33 64 1 61 34 37 1 62 34 65 1 63 34 66 1 64 35 37 1 65 35 67 1 66 35 68 1 67 36 38 1 68 36 69 1 69 36 70 1 70 38 39 1 71 38 71 1 72 38 72 1 73 39 40 1 74 39 41 1 75 40 42 1 76 40 73 1 77 40 74 1 78 41 43 1 79 41 75 1 80 41 76 1 81 42 44 1 82 42 77 1 83 42 78 1 84 43 44 1 85 43 79 1 86 43 80 1 @SUBSTRUCTURE 1 noname 1