@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443144 49 51 1 SMALL USER_CHARGES @ATOM 1 S1 17.6438 -17.3721 7.5357 S 1 noname -0.1225 2 O1 18.6187 -18.0831 8.5717 O.2 1 noname -0.1997 3 O2 16.0547 -17.4771 7.5708 O.2 1 noname -0.1997 4 N1 17.8798 -15.7451 7.8367 N.3 1 noname -0.0107 5 C1 18.1687 -17.5811 5.8917 C.2 1 noname 0.0207 6 C2 17.3407 -17.1581 4.8428 C.2 1 noname 0.0277 7 C3 19.4137 -18.1600 5.5948 C.2 1 noname 0.0166 8 C4 17.7006 -17.3720 3.4929 C.2 1 noname 0.0060 9 C5 19.8016 -18.3490 4.2548 C.2 1 noname -0.0087 10 C6 18.9326 -18.0269 3.1979 C.2 1 noname 0.0147 11 C7 16.8716 -16.8540 2.5119 C.2 1 noname -0.0389 12 N2 19.3615 -18.3569 1.9429 N.3 1 noname -0.1222 13 C8 17.3665 -15.9709 1.6209 C.2 1 noname -0.0642 14 C9 15.4806 -17.2819 2.4759 C.3 1 noname -0.0270 15 C10 18.5745 -18.7748 0.9180 C.2 1 noname 0.1187 16 C11 16.6045 -15.4079 0.5330 C.3 1 noname -0.0293 17 C12 14.7265 -16.8839 1.1970 C.3 1 noname -0.0437 18 O3 17.4194 -19.2168 1.1250 O.2 1 noname -0.2593 19 C13 19.0305 -18.7577 -0.3989 C.2 1 noname 0.0167 20 C14 15.0825 -15.4528 0.7640 C.3 1 noname -0.0316 21 N3 20.1504 -18.1577 -0.8428 N.2 1 noname -0.1876 22 N4 18.3584 -19.2897 -1.4298 N.3 1 noname 0.0350 23 C15 14.6774 -14.4218 1.8371 C.3 1 noname -0.0596 24 C16 14.3414 -15.1268 -0.5478 C.3 1 noname -0.0596 25 C17 20.1564 -18.3006 -2.1787 C.2 1 noname 0.0621 26 C18 19.0283 -19.0196 -2.5527 C.2 1 noname 0.0075 27 C19 18.6673 -19.3586 -3.7497 C.1 1 noname 0.0796 28 N5 18.3473 -19.6595 -4.8086 N.1 1 noname -0.1742 29 H1 17.3567 -15.0931 7.3478 H 1 noname 0.1404 30 H2 18.5027 -15.4620 8.5248 H 1 noname 0.1404 31 H3 16.4667 -16.6890 5.0698 H 1 noname 0.0646 32 H4 20.0386 -18.4570 6.3498 H 1 noname 0.0639 33 H5 20.7005 -18.7809 4.0588 H 1 noname 0.0640 34 H6 20.3215 -18.3748 1.7830 H 1 noname 0.1375 35 H7 18.3225 -15.7069 1.6760 H 1 noname 0.0579 36 H8 15.4335 -18.3709 2.5550 H 1 noname 0.0316 37 H9 14.9515 -16.8529 3.3289 H 1 noname 0.0316 38 H10 16.9074 -14.3708 0.3850 H 1 noname 0.0315 39 H11 16.8524 -15.9588 -0.3759 H 1 noname 0.0315 40 H12 13.6525 -16.9618 1.3670 H 1 noname 0.0275 41 H13 14.9995 -17.5768 0.3990 H 1 noname 0.0275 42 H14 17.5283 -19.7886 -1.3707 H 1 noname 0.1552 43 H15 13.6083 -14.4938 2.0321 H 1 noname 0.0236 44 H16 14.9154 -13.4158 1.4871 H 1 noname 0.0236 45 H17 15.2194 -14.6028 2.7651 H 1 noname 0.0236 46 H18 14.6113 -14.1277 -0.8907 H 1 noname 0.0236 47 H19 13.2644 -15.1707 -0.3817 H 1 noname 0.0236 48 H20 14.6074 -15.8487 -1.3188 H 1 noname 0.0236 49 H21 20.8653 -17.9216 -2.8057 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 29 1 6 4 30 1 7 5 6 2 8 5 7 1 9 6 8 1 10 6 31 1 11 7 9 2 12 7 32 1 13 8 10 2 14 8 11 1 15 9 10 1 16 9 33 1 17 10 12 1 18 11 13 2 19 11 14 1 20 12 15 1 21 12 34 1 22 13 16 1 23 13 35 1 24 14 17 1 25 14 36 1 26 14 37 1 27 15 18 2 28 15 19 1 29 16 20 1 30 16 38 1 31 16 39 1 32 17 20 1 33 17 40 1 34 17 41 1 35 19 21 2 36 19 22 1 37 20 23 1 38 20 24 1 39 21 25 1 40 22 26 1 41 22 42 1 42 23 43 1 43 23 44 1 44 23 45 1 45 24 46 1 46 24 47 1 47 24 48 1 48 25 26 2 49 25 49 1 50 26 27 1 51 27 28 3 @SUBSTRUCTURE 1 noname 1