@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446159 49 52 1 SMALL USER_CHARGES @ATOM 1 O1 8.7041 -11.4683 3.0138 O.2 1 noname -0.2922 2 C1 8.4380 -10.2553 2.8689 C.2 1 noname 0.0279 3 N1 7.5400 -9.7483 3.7249 N.3 1 noname -0.0838 4 C2 9.1020 -9.4833 1.8900 C.2 1 noname 0.0321 5 C3 10.1689 -9.9223 1.1110 C.2 1 noname -0.0005 6 C4 8.9269 -8.1453 1.5150 C.2 1 noname 0.0549 7 N2 10.5988 -8.8873 0.3691 N.3 1 noname -0.0152 8 N3 10.7059 -11.1552 1.1211 N.3 1 noname -0.1245 9 N4 9.8718 -7.8433 0.6071 N.2 1 noname -0.3392 10 C5 7.9589 -7.1983 1.9181 C.2 1 noname -0.0221 11 C6 11.6887 -8.8882 -0.5437 C.3 1 noname -0.0197 12 C7 8.3578 -5.8763 2.2081 C.2 1 noname -0.0142 13 C8 6.5859 -7.5222 1.9711 C.2 1 noname -0.0231 14 C9 12.7717 -7.8822 -0.1117 C.3 1 noname -0.0211 15 C10 7.4128 -4.9012 2.5872 C.2 1 noname -0.0315 16 C11 5.6339 -6.5602 2.3462 C.2 1 noname -0.0372 17 C12 13.3256 -8.2271 1.2822 C.3 1 noname -0.0362 18 C13 13.9226 -7.8841 -1.1316 C.3 1 noname -0.0362 19 C14 6.0368 -5.2482 2.6602 C.2 1 noname -0.0280 20 C15 7.8167 -3.5862 2.8952 C.2 1 noname -0.0464 21 C16 14.4625 -7.2631 1.6522 C.3 1 noname -0.0045 22 C17 15.0365 -6.9301 -0.6736 C.3 1 noname -0.0045 23 C18 5.0908 -4.2732 3.0392 C.2 1 noname -0.0454 24 C19 6.8657 -2.6232 3.2732 C.2 1 noname -0.0569 25 N5 15.5385 -7.3190 0.6523 N.3 1 noname -0.3166 26 C20 5.5058 -2.9662 3.3453 C.2 1 noname -0.0568 27 H1 7.3190 -8.8063 3.7080 H 1 noname 0.1274 28 H2 7.1290 -10.3293 4.3819 H 1 noname 0.1274 29 H3 10.3318 -11.8371 1.7041 H 1 noname 0.1256 30 H4 11.4608 -11.3631 0.5512 H 1 noname 0.1256 31 H5 11.3147 -8.6052 -1.5286 H 1 noname 0.0493 32 H6 12.1357 -9.8811 -0.6167 H 1 noname 0.0493 33 H7 9.3478 -5.6232 2.1502 H 1 noname 0.0636 34 H8 6.2678 -8.4621 1.7292 H 1 noname 0.0629 35 H9 12.3327 -6.8832 -0.0797 H 1 noname 0.0320 36 H10 4.6479 -6.8231 2.3842 H 1 noname 0.0629 37 H11 13.7046 -9.2500 1.2842 H 1 noname 0.0283 38 H12 12.5316 -8.1401 2.0242 H 1 noname 0.0283 39 H13 14.3305 -8.8921 -1.2236 H 1 noname 0.0283 40 H14 13.5496 -7.5601 -2.1036 H 1 noname 0.0283 41 H15 8.8027 -3.3212 2.8473 H 1 noname 0.0629 42 H16 14.0735 -6.2461 1.7202 H 1 noname 0.0428 43 H17 14.8675 -7.5500 2.6232 H 1 noname 0.0428 44 H18 15.8574 -6.9751 -1.3895 H 1 noname 0.0428 45 H19 14.6555 -5.9081 -0.6396 H 1 noname 0.0428 46 H20 4.0978 -4.5071 3.0943 H 1 noname 0.0629 47 H21 7.1637 -1.6732 3.4963 H 1 noname 0.0622 48 H22 15.8354 -8.2950 0.5863 H 1 noname 0.1222 49 H23 4.8177 -2.2641 3.6193 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 27 1 5 3 28 1 6 4 5 2 7 4 6 1 8 5 7 1 9 5 8 1 10 6 9 2 11 6 10 1 12 7 11 1 13 7 9 1 14 8 29 1 15 8 30 1 16 10 12 2 17 10 13 1 18 11 14 1 19 11 31 1 20 11 32 1 21 12 15 1 22 12 33 1 23 13 16 2 24 13 34 1 25 14 17 1 26 14 18 1 27 14 35 1 28 15 19 1 29 15 20 2 30 16 19 1 31 16 36 1 32 17 21 1 33 17 37 1 34 17 38 1 35 18 22 1 36 18 39 1 37 18 40 1 38 19 23 2 39 20 24 1 40 20 41 1 41 21 25 1 42 21 42 1 43 21 43 1 44 22 25 1 45 22 44 1 46 22 45 1 47 23 26 1 48 23 46 1 49 24 26 2 50 24 47 1 51 25 48 1 52 26 49 1 @SUBSTRUCTURE 1 noname 1