@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443151 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 2.2456 -14.3989 0.5179 O.2 1 noname -0.2977 2 C1 2.5925 -13.1978 0.5039 C.2 1 noname 0.0071 3 N1 2.3195 -12.4827 1.6120 N.3 1 noname -0.0883 4 C2 3.2615 -12.6407 -0.6150 C.2 1 noname -0.0096 5 C3 3.6574 -11.2867 -0.6209 C.2 1 noname -0.0023 6 C4 3.5534 -13.4237 -1.7539 C.2 1 noname -0.0137 7 C5 4.3604 -10.7266 -1.7059 C.2 1 noname -0.0039 8 C6 4.2704 -12.8816 -2.8339 C.2 1 noname -0.0185 9 C7 4.7174 -11.5496 -2.8119 C.2 1 noname 0.0017 10 C8 4.5434 -9.3516 -1.7118 C.2 1 noname -0.0405 11 N2 5.4143 -11.1386 -3.9148 N.3 1 noname -0.1238 12 C9 3.9733 -8.6216 -2.6878 C.2 1 noname -0.0647 13 C10 5.3433 -8.7426 -0.6618 C.3 1 noname -0.0275 14 C11 6.3593 -10.1666 -3.9828 C.2 1 noname 0.1186 15 C12 4.1343 -7.1975 -2.8338 C.3 1 noname -0.0344 16 C13 5.8412 -7.3325 -1.0168 C.3 1 noname -0.0489 17 O2 6.9362 -9.7325 -2.9577 O.2 1 noname -0.2593 18 C14 6.7502 -9.6355 -5.2128 C.2 1 noname 0.0167 19 C15 4.6713 -6.5155 -1.5687 C.3 1 noname -0.0495 20 N3 6.2502 -9.9514 -6.4228 N.2 1 noname -0.1876 21 N4 7.6712 -8.6694 -5.3427 N.3 1 noname 0.0350 22 C16 6.8712 -9.1584 -7.3137 C.2 1 noname 0.0621 23 C17 7.7692 -8.3474 -6.6357 C.2 1 noname 0.0075 24 C18 8.5461 -7.4494 -7.1546 C.1 1 noname 0.0796 25 N5 9.2331 -6.6553 -7.6146 N.1 1 noname -0.1742 26 H1 1.8995 -12.9127 2.3710 H 1 noname 0.1274 27 H2 2.5434 -11.5427 1.6590 H 1 noname 0.1274 28 H3 3.4134 -10.6877 0.1700 H 1 noname 0.0637 29 H4 3.2514 -14.3986 -1.8049 H 1 noname 0.0631 30 H5 4.5034 -13.4796 -3.6288 H 1 noname 0.0639 31 H6 5.2463 -11.6206 -4.7408 H 1 noname 0.1375 32 H7 3.4332 -9.0785 -3.3857 H 1 noname 0.0578 33 H8 4.7403 -8.6825 0.2442 H 1 noname 0.0316 34 H9 6.2222 -9.3565 -0.4537 H 1 noname 0.0316 35 H10 4.8232 -7.0144 -3.6597 H 1 noname 0.0310 36 H11 3.1682 -6.7544 -3.0807 H 1 noname 0.0310 37 H12 6.2382 -6.8515 -0.1227 H 1 noname 0.0270 38 H13 6.6292 -7.3985 -1.7687 H 1 noname 0.0270 39 H14 5.0062 -5.5074 -1.8117 H 1 noname 0.0270 40 H15 3.8812 -6.4644 -0.8187 H 1 noname 0.0270 41 H16 8.1642 -8.2674 -4.6097 H 1 noname 0.1552 42 H17 6.7011 -9.1484 -8.3207 H 1 noname 0.0868 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 26 1 5 3 27 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 28 1 10 6 8 2 11 6 29 1 12 7 9 2 13 7 10 1 14 8 9 1 15 8 30 1 16 9 11 1 17 10 12 2 18 10 13 1 19 11 14 1 20 11 31 1 21 12 15 1 22 12 32 1 23 13 16 1 24 13 33 1 25 13 34 1 26 14 17 2 27 14 18 1 28 15 19 1 29 15 35 1 30 15 36 1 31 16 19 1 32 16 37 1 33 16 38 1 34 18 20 2 35 18 21 1 36 19 39 1 37 19 40 1 38 20 22 1 39 21 23 1 40 21 41 1 41 22 23 2 42 22 42 1 43 23 24 1 44 24 25 3 @SUBSTRUCTURE 1 noname 1