@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50441546 42 45 1 SMALL USER_CHARGES @ATOM 1 O1 2.3710 -6.1552 0.8777 O.2 1 noname -0.2808 2 C1 3.4970 -5.6241 0.7517 C.2 1 noname 0.0647 3 N1 3.5640 -4.2850 0.5027 N.3 1 noname 0.0142 4 C2 4.6880 -6.3811 0.8618 C.2 1 noname 0.0678 5 C3 4.7490 -3.6279 0.3517 C.2 1 noname -0.0808 6 N2 4.6530 -7.7131 1.1118 N.2 1 noname -0.2053 7 C4 5.9301 -5.7220 0.7058 C.2 1 noname 0.0520 8 C5 5.9580 -4.3279 0.4488 C.2 1 noname -0.0098 9 C6 5.7750 -8.4672 1.2219 C.2 1 noname 0.0776 10 C7 7.0901 -6.5130 0.8208 C.2 1 noname 0.0669 11 N3 6.9680 -7.8401 1.0709 N.2 1 noname -0.2033 12 C8 5.7079 -9.8572 1.4849 C.2 1 noname -0.0188 13 N4 8.3262 -5.9789 0.6828 N.3 1 noname -0.2240 14 C9 4.4618 -10.5112 1.6260 C.2 1 noname -0.0208 15 C10 6.8870 -10.6292 1.6150 C.2 1 noname -0.0208 16 C11 9.5312 -6.7379 0.7829 C.3 1 noname 0.0296 17 C12 4.3958 -11.8913 1.8860 C.2 1 noname -0.0488 18 C13 6.8229 -12.0083 1.8751 C.2 1 noname -0.0488 19 C14 10.7772 -5.9008 0.4459 C.3 1 noname 0.0672 20 C15 9.8131 -7.1419 2.2390 C.3 1 noname -0.0307 21 C16 5.5768 -12.6403 2.0111 C.2 1 noname -0.0433 22 C17 10.6691 -5.1567 -0.6990 C.1 1 noname 0.0647 23 C18 11.0012 -5.0537 1.7080 C.3 1 noname -0.0350 24 C19 10.5291 -5.9388 2.8721 C.3 1 noname -0.0497 25 N5 10.5731 -4.5306 -1.6571 N.1 1 noname -0.1945 26 H1 2.7369 -3.7849 0.4317 H 1 noname 0.1368 27 H2 4.7540 -2.6248 0.1668 H 1 noname 0.0754 28 H3 6.8410 -3.8288 0.3338 H 1 noname 0.0641 29 H4 8.3981 -5.0338 0.4799 H 1 noname 0.1500 30 H5 3.5897 -9.9871 1.5401 H 1 noname 0.0630 31 H6 7.8049 -10.1912 1.5201 H 1 noname 0.0630 32 H7 9.4831 -7.6189 0.1389 H 1 noname 0.0556 33 H8 3.4897 -12.3483 1.9841 H 1 noname 0.0622 34 H9 7.6829 -12.5513 1.9661 H 1 noname 0.0622 35 H10 11.6252 -6.5778 0.3309 H 1 noname 0.0484 36 H11 10.4801 -8.0039 2.2491 H 1 noname 0.0290 37 H12 8.9000 -7.3839 2.7851 H 1 noname 0.0290 38 H13 5.5288 -13.6423 2.2001 H 1 noname 0.0622 39 H14 10.3931 -4.1466 1.6831 H 1 noname 0.0281 40 H15 12.0542 -4.7906 1.8211 H 1 noname 0.0281 41 H16 11.3801 -6.2788 3.4642 H 1 noname 0.0268 42 H17 9.8380 -5.3807 3.5052 H 1 noname 0.0268 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 26 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 27 1 10 6 9 1 11 7 10 2 12 7 8 1 13 8 28 1 14 9 11 2 15 9 12 1 16 10 13 1 17 10 11 1 18 12 14 2 19 12 15 1 20 13 16 1 21 13 29 1 22 14 17 1 23 14 30 1 24 15 18 2 25 15 31 1 26 16 19 1 27 16 20 1 28 16 32 1 29 17 21 2 30 17 33 1 31 18 21 1 32 18 34 1 33 19 22 1 34 19 23 1 35 19 35 1 36 20 24 1 37 20 36 1 38 20 37 1 39 21 38 1 40 22 25 3 41 23 24 1 42 23 39 1 43 23 40 1 44 24 41 1 45 24 42 1 @SUBSTRUCTURE 1 noname 1