@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50442169 50 54 1 SMALL USER_CHARGES @ATOM 1 O1 9.8461 -4.6096 3.1294 O.2 1 noname -0.2675 2 C1 9.9520 -5.6504 3.8154 C.2 1 noname 0.1433 3 N1 9.1460 -6.7373 3.6054 N.3 1 noname -0.1260 4 C2 11.0019 -5.6454 4.8494 C.3 1 noname 0.1081 5 C3 8.1520 -6.8623 2.6885 C.2 1 noname -0.0094 6 C4 9.2739 -7.9452 4.3634 C.3 1 noname 0.0150 7 N2 10.4699 -5.6894 6.1673 N.3 1 noname -0.0334 8 C5 7.5960 -8.1362 2.7655 C.2 1 noname -0.0212 9 C6 7.6500 -5.9443 1.7446 C.2 1 noname -0.0271 10 C7 8.2440 -8.9371 3.7915 C.3 1 noname -0.0125 11 N3 10.7158 -6.6423 7.0153 N.2 1 noname -0.3249 12 C8 9.6759 -4.7594 6.7303 C.2 1 noname -0.0727 13 C9 6.5410 -8.5341 1.9276 C.2 1 noname -0.0288 14 C10 6.5910 -6.3283 0.8997 C.2 1 noname -0.0334 15 C11 10.0778 -6.3763 8.1683 C.2 1 noname 0.0154 16 C12 9.3998 -5.1763 8.0193 C.2 1 noname -0.0037 17 C13 6.0140 -7.6171 0.9897 C.2 1 noname -0.0364 18 C14 10.1088 -7.2222 9.3623 C.3 1 noname 0.0394 19 C15 4.9570 -8.0041 0.1338 C.2 1 noname -0.0097 20 C16 3.8010 -7.3090 -0.2361 C.2 1 noname -0.0223 21 C17 4.8850 -9.2170 -0.5570 C.2 1 noname -0.0999 22 C18 3.2201 -6.0801 0.1269 C.2 1 noname 0.0449 23 C19 3.1100 -8.1040 -1.1470 C.2 1 noname 0.0926 24 N4 3.7800 -9.2539 -1.3249 N.3 1 noname -0.0141 25 N5 2.0531 -5.7161 -0.4609 N.2 1 noname -0.2686 26 N6 3.7390 -5.2591 1.0499 N.3 1 noname -0.1120 27 N7 1.9451 -7.7040 -1.7069 N.2 1 noname -0.2564 28 C20 3.3819 -10.3198 -2.1759 C.3 1 noname -0.0570 29 C21 1.4191 -6.5000 -1.3709 C.2 1 noname 0.0496 30 H1 11.6028 -4.7394 4.7514 H 1 noname 0.0587 31 H2 11.6568 -6.5013 4.6874 H 1 noname 0.0587 32 H3 10.2788 -8.3602 4.2645 H 1 noname 0.0443 33 H4 9.0499 -7.7622 5.4144 H 1 noname 0.0443 34 H5 8.0420 -5.0083 1.6607 H 1 noname 0.0639 35 H6 7.5300 -9.2421 4.5585 H 1 noname 0.0330 36 H7 8.7359 -9.8060 3.3536 H 1 noname 0.0330 37 H8 9.3369 -3.9044 6.2874 H 1 noname 0.0809 38 H9 6.1590 -9.4771 2.0136 H 1 noname 0.0632 39 H10 6.2490 -5.6583 0.2088 H 1 noname 0.0629 40 H11 8.8238 -4.7003 8.7133 H 1 noname 0.0656 41 H12 9.5118 -6.7802 10.1613 H 1 noname 0.0296 42 H13 9.7078 -8.2061 9.1173 H 1 noname 0.0296 43 H14 11.1397 -7.3282 9.7013 H 1 noname 0.0296 44 H15 5.5829 -9.9619 -0.5080 H 1 noname 0.0798 45 H16 3.2860 -4.4271 1.2589 H 1 noname 0.1258 46 H17 4.5489 -5.4991 1.5219 H 1 noname 0.1258 47 H18 4.1029 -11.1388 -2.1398 H 1 noname 0.0436 48 H19 2.4069 -10.6948 -1.8598 H 1 noname 0.0436 49 H20 3.3089 -9.9598 -3.2027 H 1 noname 0.0436 50 H21 0.5431 -6.1900 -1.7908 H 1 noname 0.1062 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 30 1 8 4 31 1 9 5 8 2 10 5 9 1 11 6 10 1 12 6 32 1 13 6 33 1 14 7 11 1 15 7 12 1 16 8 13 1 17 8 10 1 18 9 14 2 19 9 34 1 20 10 35 1 21 10 36 1 22 11 15 2 23 12 16 2 24 12 37 1 25 13 17 2 26 13 38 1 27 14 17 1 28 14 39 1 29 15 18 1 30 15 16 1 31 16 40 1 32 17 19 1 33 18 41 1 34 18 42 1 35 18 43 1 36 19 20 1 37 19 21 2 38 20 22 2 39 20 23 1 40 21 24 1 41 21 44 1 42 22 25 1 43 22 26 1 44 23 27 2 45 23 24 1 46 24 28 1 47 25 29 2 48 26 45 1 49 26 46 1 50 27 29 1 51 28 47 1 52 28 48 1 53 28 49 1 54 29 50 1 @SUBSTRUCTURE 1 noname 1