@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444060 46 48 1 SMALL USER_CHARGES @ATOM 1 O1 11.2071 -5.1894 2.7713 O.3 1 noname -0.3929 2 C1 12.1731 -5.0374 1.7364 C.3 1 noname 0.0571 3 C2 13.7151 -5.1303 1.6014 C.3 1 noname -0.0110 4 C3 12.3041 -6.5784 1.6324 C.3 1 noname -0.0110 5 C4 13.7101 -6.5473 1.0484 C.3 1 noname 0.0176 6 N1 14.6901 -7.4394 1.5565 N.3 1 noname -0.0976 7 C5 14.6501 -8.7784 1.3535 C.2 1 noname 0.0572 8 N2 13.5970 -9.2433 0.6385 N.2 1 noname -0.2437 9 C6 15.6351 -9.6744 1.8506 C.2 1 noname -0.0152 10 C7 13.4219 -10.5514 0.3615 C.2 1 noname 0.0849 11 C8 16.7741 -9.2583 2.6177 C.2 1 noname 0.0186 12 C9 15.4100 -11.0344 1.5286 C.2 1 noname 0.0279 13 N3 14.3349 -11.4334 0.8116 N.2 1 noname -0.2670 14 N4 12.3618 -10.9914 -0.3414 N.3 1 noname -0.0692 15 N5 16.9470 -7.9402 2.9147 N.2 1 noname -0.2427 16 C10 17.7641 -10.1463 3.1088 C.2 1 noname -0.0145 17 C11 11.3577 -10.1203 -0.8364 C.3 1 noname 0.0029 18 C12 17.9770 -7.4261 3.6308 C.2 1 noname 0.0003 19 C13 18.8491 -9.6582 3.8559 C.2 1 noname -0.0379 20 C14 10.2956 -10.9353 -1.5864 C.3 1 noname -0.0404 21 C15 18.9630 -8.2881 4.1239 C.2 1 noname -0.0291 22 C16 9.1975 -10.0102 -2.1334 C.3 1 noname -0.0549 23 C17 8.1394 -10.8192 -2.8913 C.3 1 noname -0.0653 24 H1 10.7030 -4.3763 2.9884 H 1 noname 0.2104 25 H2 12.4271 -4.3343 2.5304 H 1 noname 0.0601 26 H3 14.3071 -5.0583 2.5215 H 1 noname 0.0309 27 H4 14.1551 -4.4012 0.9194 H 1 noname 0.0309 28 H5 11.5790 -7.0564 0.9724 H 1 noname 0.0309 29 H6 12.2790 -7.1614 2.5585 H 1 noname 0.0309 30 H7 13.7310 -6.5783 -0.0425 H 1 noname 0.0470 31 H8 15.4181 -7.0643 2.0716 H 1 noname 0.1299 32 H9 16.0550 -11.7604 1.8337 H 1 noname 0.0848 33 H10 12.2847 -11.9423 -0.5113 H 1 noname 0.1312 34 H11 17.7150 -11.1493 2.9348 H 1 noname 0.0645 35 H12 10.8856 -9.5912 -0.0053 H 1 noname 0.0433 36 H13 11.8026 -9.3932 -1.5184 H 1 noname 0.0433 37 H14 18.0300 -6.4231 3.8099 H 1 noname 0.0839 38 H15 19.5571 -10.3052 4.2049 H 1 noname 0.0623 39 H16 10.7666 -11.4652 -2.4144 H 1 noname 0.0279 40 H17 9.8485 -11.6603 -0.9033 H 1 noname 0.0279 41 H18 19.7490 -7.9261 4.6660 H 1 noname 0.0638 42 H19 8.7204 -9.4841 -1.3053 H 1 noname 0.0264 43 H20 9.6424 -9.2801 -2.8113 H 1 noname 0.0264 44 H21 7.3713 -10.1451 -3.2713 H 1 noname 0.0230 45 H22 8.6034 -11.3422 -3.7283 H 1 noname 0.0230 46 H23 7.6793 -11.5462 -2.2202 H 1 noname 0.0230 @BOND 1 1 2 1 2 1 24 1 3 2 3 1 4 2 4 1 5 2 25 1 6 3 5 1 7 3 26 1 8 3 27 1 9 4 5 1 10 4 28 1 11 4 29 1 12 5 6 1 13 5 30 1 14 6 7 1 15 6 31 1 16 7 8 2 17 7 9 1 18 8 10 1 19 9 11 1 20 9 12 2 21 10 13 2 22 10 14 1 23 11 15 2 24 11 16 1 25 12 13 1 26 12 32 1 27 14 17 1 28 14 33 1 29 15 18 1 30 16 19 2 31 16 34 1 32 17 20 1 33 17 35 1 34 17 36 1 35 18 21 2 36 18 37 1 37 19 21 1 38 19 38 1 39 20 22 1 40 20 39 1 41 20 40 1 42 21 41 1 43 22 23 1 44 22 42 1 45 22 43 1 46 23 44 1 47 23 45 1 48 23 46 1 @SUBSTRUCTURE 1 noname 1