@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439913 69 75 1 SMALL USER_CHARGES @ATOM 1 S1 8.7192 2.7524 -6.1336 S.3 1 noname -0.2059 2 C1 9.6091 1.7305 -5.0496 C.2 1 noname 0.0406 3 C2 7.3542 2.5775 -5.0856 C.2 1 noname 0.0152 4 C3 10.9610 1.3716 -5.2395 C.2 1 noname -0.0021 5 C4 8.8731 1.2606 -3.9486 C.2 1 noname 0.0286 6 C5 7.5692 1.7636 -3.9666 C.2 1 noname 0.0036 7 C6 6.1102 3.1885 -5.3116 C.2 1 noname -0.0247 8 C7 11.7220 1.8956 -6.3165 C.2 1 noname 0.0090 9 C8 11.5480 0.4867 -4.3085 C.2 1 noname -0.0198 10 C9 9.4711 0.3857 -3.0136 C.2 1 noname 0.0295 11 C10 6.5202 1.5516 -3.0466 C.2 1 noname -0.0413 12 C11 5.0662 2.9766 -4.3946 C.2 1 noname -0.0572 13 C12 11.8189 3.2916 -6.5354 C.2 1 noname 0.0535 14 C13 12.4169 1.0257 -7.1854 C.2 1 noname -0.0202 15 C14 10.8139 0.0037 -3.2115 C.2 1 noname -0.0074 16 O1 8.7681 -0.0532 -1.9315 O.3 1 noname -0.2634 17 C15 5.2702 2.1597 -3.2675 C.2 1 noname -0.0564 18 O2 11.1939 4.1646 -5.6764 O.3 1 noname -0.1934 19 C16 12.5728 3.8056 -7.6163 C.2 1 noname 0.0217 20 C17 13.1738 1.5307 -8.2553 C.2 1 noname -0.0510 21 C18 8.7920 -1.4311 -1.5415 C.3 1 noname 0.1268 22 C19 11.2019 5.5306 -5.8343 C.2 1 noname -0.0514 23 C20 12.6158 5.2106 -7.7873 C.2 1 noname 0.0918 24 C21 13.2498 2.9147 -8.4733 C.2 1 noname -0.0101 25 C22 7.9180 -1.6230 -0.3815 C.2 1 noname 0.0518 26 N1 10.4819 6.2717 -4.9283 N.3 1 noname -0.1049 27 C23 11.9318 6.0676 -6.9053 C.2 1 noname 0.0683 28 O3 13.2537 5.7266 -8.7322 O.2 1 noname -0.2932 29 O4 8.3739 -2.1460 0.6604 O.2 1 noname -0.2874 30 N2 6.6300 -1.2270 -0.4445 N.3 1 noname -0.0686 31 C24 9.7629 5.6337 -3.8633 C.3 1 noname 0.0286 32 C25 10.3438 7.6996 -4.9483 C.3 1 noname 0.0286 33 C26 5.7240 -1.3839 0.6375 C.3 1 noname 0.0280 34 C27 8.2719 5.9818 -3.9842 C.3 1 noname 0.0599 35 C28 8.8528 8.0597 -5.0592 C.3 1 noname 0.0599 36 C29 4.4310 -0.7539 0.3145 C.2 1 noname -0.0284 37 O5 8.1208 7.3998 -4.0272 O.3 1 noname -0.3786 38 C30 4.3549 0.6440 0.1526 C.2 1 noname -0.0181 39 C31 3.2629 -1.5278 0.1766 C.2 1 noname -0.0181 40 C32 3.1169 1.2360 -0.1402 C.2 1 noname -0.0006 41 C33 2.0480 -0.8908 -0.1213 C.2 1 noname -0.0006 42 N3 2.0139 0.4561 -0.2682 N.2 1 noname -0.2538 43 H1 5.9672 3.7795 -6.1315 H 1 noname 0.0637 44 H2 12.5239 0.2037 -4.4115 H 1 noname 0.0630 45 H3 6.6511 0.9657 -2.2236 H 1 noname 0.0629 46 H4 4.1572 3.4146 -4.5485 H 1 noname 0.0623 47 H5 12.3699 0.0138 -7.0504 H 1 noname 0.0630 48 H6 11.2699 -0.6181 -2.5445 H 1 noname 0.0650 49 H7 4.5072 2.0077 -2.6085 H 1 noname 0.0622 50 H8 13.6677 0.8898 -8.8762 H 1 noname 0.0623 51 H9 8.4280 -2.0520 -2.3614 H 1 noname 0.0670 52 H10 9.8039 -1.7420 -1.2775 H 1 noname 0.0670 53 H11 13.8027 3.2687 -9.2552 H 1 noname 0.0631 54 H12 11.9798 7.0716 -7.0642 H 1 noname 0.0702 55 H13 6.3179 -0.8069 -1.2604 H 1 noname 0.1314 56 H14 10.1358 6.0078 -2.9093 H 1 noname 0.0459 57 H15 9.8618 4.5478 -3.8613 H 1 noname 0.0459 58 H16 10.8698 8.1837 -5.7672 H 1 noname 0.0459 59 H17 10.7318 8.1037 -4.0123 H 1 noname 0.0459 60 H18 5.5949 -2.4498 0.8375 H 1 noname 0.0483 61 H19 6.1319 -0.9129 1.5345 H 1 noname 0.0483 62 H20 7.7288 5.5818 -3.1282 H 1 noname 0.0580 63 H21 7.8698 5.5458 -4.9001 H 1 noname 0.0580 64 H22 8.4758 7.7457 -6.0331 H 1 noname 0.0580 65 H23 8.7288 9.1377 -4.9562 H 1 noname 0.0580 66 H24 5.1898 1.2230 0.2487 H 1 noname 0.0642 67 H25 3.2939 -2.5417 0.2886 H 1 noname 0.0642 68 H26 3.0459 2.2460 -0.2592 H 1 noname 0.0839 69 H27 1.1929 -1.4377 -0.2262 H 1 noname 0.0839 @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 43 1 14 8 13 2 15 8 14 1 16 9 15 2 17 9 44 1 18 10 16 1 19 10 15 1 20 11 17 2 21 11 45 1 22 12 17 1 23 12 46 1 24 13 18 1 25 13 19 1 26 14 20 2 27 14 47 1 28 15 48 1 29 16 21 1 30 17 49 1 31 18 22 1 32 19 23 1 33 19 24 2 34 20 24 1 35 20 50 1 36 21 25 1 37 21 51 1 38 21 52 1 39 22 26 1 40 22 27 2 41 23 28 2 42 23 27 1 43 24 53 1 44 25 29 2 45 25 30 1 46 26 31 1 47 26 32 1 48 27 54 1 49 30 33 1 50 30 55 1 51 31 34 1 52 31 56 1 53 31 57 1 54 32 35 1 55 32 58 1 56 32 59 1 57 33 36 1 58 33 60 1 59 33 61 1 60 34 37 1 61 34 62 1 62 34 63 1 63 35 37 1 64 35 64 1 65 35 65 1 66 36 38 2 67 36 39 1 68 38 40 1 69 38 66 1 70 39 41 2 71 39 67 1 72 40 42 2 73 40 68 1 74 41 42 1 75 41 69 1 @SUBSTRUCTURE 1 noname 1