@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439905 77 83 1 SMALL USER_CHARGES @ATOM 1 S1 13.9646 -9.6259 -2.6925 S.3 1 noname -0.1998 2 C1 13.0796 -9.2828 -4.1443 C.2 1 noname 0.0381 3 C2 14.0885 -7.9199 -2.4394 C.2 1 noname 0.0198 4 C3 12.5345 -10.2818 -4.9783 C.2 1 noname 0.0011 5 C4 12.8865 -7.9168 -4.4133 C.2 1 noname 0.0191 6 C5 13.4825 -7.1279 -3.4234 C.2 1 noname 0.0013 7 C6 14.7355 -7.3399 -1.3364 C.2 1 noname -0.0230 8 C7 12.6775 -11.6567 -4.6732 C.2 1 noname 0.0090 9 C8 11.8045 -9.8727 -6.1161 C.2 1 noname -0.0248 10 C9 12.1305 -7.5188 -5.5422 C.2 1 noname 0.0055 11 C10 13.5275 -5.7219 -3.3093 C.2 1 noname -0.0373 12 C11 14.7744 -5.9389 -1.2224 C.2 1 noname -0.0523 13 C12 11.5425 -12.4916 -4.5362 C.2 1 noname 0.0537 14 C13 13.9604 -12.2196 -4.4942 C.2 1 noname -0.0200 15 C14 11.6105 -8.5107 -6.3961 C.2 1 noname -0.0214 16 N1 11.8395 -6.2248 -5.8151 N.3 1 noname -0.1317 17 C15 14.1734 -5.1328 -2.2063 C.2 1 noname -0.0549 18 O1 10.2825 -11.9586 -4.6681 O.3 1 noname -0.1934 19 C16 11.6884 -13.8645 -4.2302 C.2 1 noname 0.0217 20 C17 14.1103 -13.5825 -4.1922 C.2 1 noname -0.0510 21 C18 10.6795 -5.6198 -5.4511 C.2 1 noname 0.1365 22 C19 9.1265 -12.6945 -4.5421 C.2 1 noname -0.0514 23 C20 10.5134 -14.6414 -4.0931 C.2 1 noname 0.0918 24 C21 12.9793 -14.4034 -4.0611 C.2 1 noname -0.0099 25 O2 10.5234 -4.4218 -5.7731 O.2 1 noname -0.2710 26 C22 9.6225 -6.2987 -4.6841 C.3 1 noname 0.0703 27 N2 7.9365 -12.0285 -4.7120 N.3 1 noname -0.1049 28 C23 9.2414 -14.0614 -4.2470 C.2 1 noname 0.0683 29 O3 10.5733 -15.8633 -3.8281 O.2 1 noname -0.2932 30 N3 10.1684 -6.6996 -3.3791 N.3 1 noname -0.3075 31 C24 6.6355 -12.6264 -4.6280 C.3 1 noname 0.0286 32 C25 7.9144 -10.6265 -5.0150 C.3 1 noname 0.0286 33 C26 9.3673 -7.7505 -2.7441 C.3 1 noname 0.0085 34 C27 5.8964 -12.4103 -5.9589 C.3 1 noname 0.0599 35 C28 7.1754 -10.4024 -6.3429 C.3 1 noname 0.0599 36 C29 10.1033 -8.2114 -1.4781 C.3 1 noname 0.0110 37 O4 5.8914 -11.0203 -6.2818 O.3 1 noname -0.3786 38 N4 9.3412 -9.2433 -0.7400 N.3 1 noname -0.2974 39 C30 9.8512 -9.4023 0.6389 C.3 1 noname 0.0219 40 C31 9.3172 -10.5622 -1.4129 C.3 1 noname 0.0219 41 C32 11.2321 -10.0792 0.6609 C.3 1 noname 0.0595 42 C33 10.6820 -11.2701 -1.3668 C.3 1 noname 0.0595 43 O5 11.1530 -11.3271 -0.0239 O.3 1 noname -0.3786 44 H1 15.1704 -7.9288 -0.6254 H 1 noname 0.0637 45 H2 11.3975 -10.5686 -6.7441 H 1 noname 0.0630 46 H3 13.1004 -5.1209 -4.0112 H 1 noname 0.0629 47 H4 15.2414 -5.5058 -0.4244 H 1 noname 0.0623 48 H5 14.7963 -11.6405 -4.5901 H 1 noname 0.0630 49 H6 11.0634 -8.2416 -7.2160 H 1 noname 0.0639 50 H7 12.4964 -5.6978 -6.2931 H 1 noname 0.1371 51 H8 14.2054 -4.1168 -2.1202 H 1 noname 0.0622 52 H9 15.0432 -13.9764 -4.0681 H 1 noname 0.0623 53 H10 13.1032 -15.3934 -3.8391 H 1 noname 0.0631 54 H11 8.7774 -5.6266 -4.5300 H 1 noname 0.0525 55 H12 9.2854 -7.1706 -5.2470 H 1 noname 0.0525 56 H13 8.4194 -14.6503 -4.1400 H 1 noname 0.0702 57 H14 10.1564 -5.8776 -2.7720 H 1 noname 0.1227 58 H15 6.0735 -12.1334 -3.8329 H 1 noname 0.0459 59 H16 6.6484 -13.6923 -4.4180 H 1 noname 0.0459 60 H17 7.3774 -10.1014 -4.2229 H 1 noname 0.0459 61 H18 8.9083 -10.1864 -5.1009 H 1 noname 0.0459 62 H19 8.3813 -7.3644 -2.4820 H 1 noname 0.0441 63 H20 9.2643 -8.5874 -3.4320 H 1 noname 0.0441 64 H21 4.8694 -12.7643 -5.8678 H 1 noname 0.0580 65 H22 6.3994 -12.9682 -6.7498 H 1 noname 0.0580 66 H23 7.7533 -10.8354 -7.1598 H 1 noname 0.0580 67 H24 7.0543 -9.3325 -6.5168 H 1 noname 0.0580 68 H25 11.0892 -8.5823 -1.7550 H 1 noname 0.0443 69 H26 10.2332 -7.3374 -0.8380 H 1 noname 0.0443 70 H27 9.1532 -10.0222 1.2019 H 1 noname 0.0454 71 H28 9.9181 -8.4303 1.1289 H 1 noname 0.0454 72 H29 8.5891 -11.1951 -0.9029 H 1 noname 0.0454 73 H30 9.0031 -10.4592 -2.4488 H 1 noname 0.0454 74 H31 11.9710 -9.4381 0.1790 H 1 noname 0.0579 75 H32 11.5330 -10.2551 1.6930 H 1 noname 0.0579 76 H33 11.4000 -10.7371 -1.9877 H 1 noname 0.0579 77 H34 10.5730 -12.2850 -1.7478 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 44 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 45 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 46 1 22 12 17 1 23 12 47 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 48 1 28 15 49 1 29 16 21 1 30 16 50 1 31 17 51 1 32 18 22 1 33 19 23 1 34 19 24 2 35 20 24 1 36 20 52 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 53 1 44 26 30 1 45 26 54 1 46 26 55 1 47 27 31 1 48 27 32 1 49 28 56 1 50 30 33 1 51 30 57 1 52 31 34 1 53 31 58 1 54 31 59 1 55 32 35 1 56 32 60 1 57 32 61 1 58 33 36 1 59 33 62 1 60 33 63 1 61 34 37 1 62 34 64 1 63 34 65 1 64 35 37 1 65 35 66 1 66 35 67 1 67 36 38 1 68 36 68 1 69 36 69 1 70 38 39 1 71 38 40 1 72 39 41 1 73 39 70 1 74 39 71 1 75 40 42 1 76 40 72 1 77 40 73 1 78 41 43 1 79 41 74 1 80 41 75 1 81 42 43 1 82 42 76 1 83 42 77 1 @SUBSTRUCTURE 1 noname 1