@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447381 63 66 1 SMALL USER_CHARGES @ATOM 1 O1 9.4128 -27.5307 -1.2280 O.2 1 noname -0.2792 2 C1 10.3837 -28.3187 -1.2690 C.2 1 noname 0.0923 3 N1 10.4607 -29.3616 -0.3710 N.3 1 noname -0.1233 4 C2 11.3447 -28.0336 -2.2120 C.2 1 noname 0.0382 5 C3 11.5177 -30.2276 -0.3449 C.2 1 noname 0.0249 6 C4 9.4026 -29.5766 0.5730 C.3 1 noname 0.0135 7 C5 11.7267 -28.9116 -3.1459 C.2 1 noname -0.0288 8 C6 11.3306 -31.5975 -0.6339 C.2 1 noname 0.0521 9 C7 12.8156 -29.7515 -0.0599 C.2 1 noname 0.0178 10 C8 8.4086 -30.6146 0.0320 C.3 1 noname -0.0153 11 C9 12.7666 -28.6045 -4.0959 C.3 1 noname 0.0168 12 O2 10.1096 -32.1195 -0.9358 O.3 1 noname -0.2645 13 C10 12.4326 -32.4685 -0.6578 C.2 1 noname 0.0347 14 C11 13.9275 -30.6185 -0.1009 C.2 1 noname -0.0129 15 C12 9.0246 -32.0205 -0.0078 C.3 1 noname 0.0547 16 N2 13.8395 -29.6235 -4.0169 N.3 1 noname -0.3001 17 C13 13.7265 -31.9885 -0.3948 C.2 1 noname 0.0543 18 C14 15.2575 -30.1955 0.1161 C.2 1 noname 0.0441 19 C15 15.1295 -29.0695 -4.4888 C.3 1 noname -0.0043 20 C16 13.4725 -30.8304 -4.7928 C.3 1 noname -0.0043 21 N3 14.7775 -32.8394 -0.4447 N.2 1 noname -0.2503 22 N4 16.2605 -31.1084 0.0481 N.2 1 noname -0.2407 23 N5 15.5305 -28.8844 0.3591 N.3 1 noname 0.0056 24 C17 15.8085 -28.2764 -3.3668 C.3 1 noname -0.0524 25 C18 14.2645 -32.0584 -4.3208 C.3 1 noname -0.0524 26 C19 16.0404 -32.4154 -0.2227 C.2 1 noname 0.0480 27 C20 16.7644 -28.3554 0.5482 C.2 1 noname -0.0259 28 C21 17.1434 -27.2514 -0.2387 C.2 1 noname -0.0384 29 C22 17.6514 -28.8454 1.5282 C.2 1 noname -0.0631 30 C23 18.4113 -26.6563 -0.0746 C.2 1 noname -0.0250 31 C24 18.9093 -28.2463 1.7073 C.2 1 noname -0.0573 32 C25 18.7613 -25.6523 -0.8236 C.1 1 noname -0.0565 33 C26 19.2933 -27.1592 0.9043 C.2 1 noname -0.0628 34 C27 19.0762 -24.7333 -1.5186 C.1 1 noname -0.0934 35 H1 11.7597 -27.1336 -2.1940 H 1 noname 0.0672 36 H2 9.8026 -29.9236 1.5290 H 1 noname 0.0440 37 H3 8.8556 -28.6526 0.7710 H 1 noname 0.0440 38 H4 11.2966 -29.8056 -3.1879 H 1 noname 0.0591 39 H5 12.9445 -28.7605 0.1510 H 1 noname 0.0648 40 H6 7.5345 -30.6355 0.6850 H 1 noname 0.0303 41 H7 8.0906 -30.3275 -0.9708 H 1 noname 0.0303 42 H8 13.1726 -27.6135 -3.8838 H 1 noname 0.0475 43 H9 12.3396 -28.5845 -5.0998 H 1 noname 0.0475 44 H10 12.2935 -33.4545 -0.8778 H 1 noname 0.0673 45 H11 9.3505 -32.3115 0.9931 H 1 noname 0.0572 46 H12 8.2485 -32.7165 -0.3298 H 1 noname 0.0572 47 H13 15.8125 -29.8704 -4.7698 H 1 noname 0.0427 48 H14 14.9795 -28.4264 -5.3588 H 1 noname 0.0427 49 H15 12.4155 -31.0584 -4.6558 H 1 noname 0.0427 50 H16 13.6515 -30.6654 -5.8568 H 1 noname 0.0427 51 H17 14.7884 -28.2634 0.3361 H 1 noname 0.1357 52 H18 16.7874 -27.9364 -3.7047 H 1 noname 0.0243 53 H19 15.2054 -27.4124 -3.0897 H 1 noname 0.0243 54 H20 15.9354 -28.9234 -2.4978 H 1 noname 0.0243 55 H21 13.9064 -32.9434 -4.8467 H 1 noname 0.0243 56 H22 15.3254 -31.9314 -4.5247 H 1 noname 0.0243 57 H23 14.1194 -32.1973 -3.2497 H 1 noname 0.0243 58 H24 16.8194 -33.0704 -0.2646 H 1 noname 0.1062 59 H25 16.4913 -26.8903 -0.9406 H 1 noname 0.0652 60 H26 17.3803 -29.6344 2.1162 H 1 noname 0.0639 61 H27 19.5453 -28.6013 2.4223 H 1 noname 0.0623 62 H28 20.2162 -26.7392 1.0414 H 1 noname 0.0635 63 H29 19.3182 -24.0242 -2.0565 H 1 noname 0.1241 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 35 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 36 1 12 6 37 1 13 7 11 1 14 7 38 1 15 8 12 1 16 8 13 2 17 9 14 1 18 9 39 1 19 10 15 1 20 10 40 1 21 10 41 1 22 11 16 1 23 11 42 1 24 11 43 1 25 12 15 1 26 13 17 1 27 13 44 1 28 14 18 2 29 14 17 1 30 15 45 1 31 15 46 1 32 16 19 1 33 16 20 1 34 17 21 2 35 18 22 1 36 18 23 1 37 19 24 1 38 19 47 1 39 19 48 1 40 20 25 1 41 20 49 1 42 20 50 1 43 21 26 1 44 22 26 2 45 23 27 1 46 23 51 1 47 24 52 1 48 24 53 1 49 24 54 1 50 25 55 1 51 25 56 1 52 25 57 1 53 26 58 1 54 27 28 2 55 27 29 1 56 28 30 1 57 28 59 1 58 29 31 2 59 29 60 1 60 30 32 1 61 30 33 2 62 31 33 1 63 31 61 1 64 32 34 3 65 33 62 1 66 34 63 1 @SUBSTRUCTURE 1 noname 1