@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447626 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 23.8254 -15.2267 -0.3650 Cl 1 noname -0.0469 2 C1 24.0413 -13.5977 0.0159 C.2 1 noname 0.0908 3 S1 23.0493 -12.3416 -0.6479 S.3 1 noname -0.1230 4 C2 25.0323 -13.1436 0.8770 C.2 1 noname 0.0274 5 C3 23.9953 -11.1935 0.2420 C.2 1 noname 0.0885 6 C4 25.0052 -11.7645 1.0050 C.2 1 noname 0.0530 7 S2 23.6882 -9.4874 0.2091 S 1 noname -0.0728 8 O1 22.3951 -9.2233 -0.6788 O.2 1 noname -0.1895 9 O2 25.0932 -8.7953 -0.0608 O.2 1 noname -0.1895 10 N1 23.3862 -9.0223 1.8002 N.3 1 noname 0.0997 11 C5 22.3511 -9.4583 2.5573 C.2 1 noname 0.0434 12 C6 22.3320 -9.1282 3.9253 C.2 1 noname 0.0746 13 C7 21.2940 -10.2322 2.0423 C.2 1 noname 0.0052 14 O3 23.3510 -8.3882 4.4464 O.3 1 noname -0.2392 15 N2 21.3070 -9.5592 4.7054 N.2 1 noname -0.2205 16 C8 20.2409 -10.6652 2.8724 C.2 1 noname -0.0147 17 C9 23.3680 -8.0791 5.8415 C.3 1 noname 0.0441 18 C10 20.2779 -10.3031 4.2324 C.2 1 noname 0.0115 19 C11 19.1768 -11.4372 2.3514 C.2 1 noname 0.0473 20 C12 19.3598 -12.7642 1.8964 C.2 1 noname 0.1038 21 C13 17.8958 -10.8831 2.2775 C.2 1 noname 0.0052 22 O4 20.5128 -13.2531 1.9635 O.2 1 noname -0.2739 23 N3 18.3027 -13.5172 1.4035 N.3 1 noname -0.1243 24 C14 16.8037 -11.6061 1.7455 C.2 1 noname -0.0302 25 C15 17.0266 -12.9411 1.2905 C.2 1 noname 0.0014 26 C16 18.5867 -14.8932 1.0245 C.3 1 noname 0.0225 27 C17 15.5066 -11.0340 1.6466 C.2 1 noname 0.0111 28 C18 15.9236 -13.6261 0.7216 C.2 1 noname -0.0224 29 C19 19.5077 -15.0151 -0.2043 C.3 1 noname -0.0366 30 C20 19.2286 -15.7641 2.1306 C.3 1 noname -0.0366 31 N4 14.5035 -11.7620 1.1036 N.2 1 noname -0.2780 32 C21 15.1086 -9.6819 2.0786 C.3 1 noname 0.0360 33 C22 14.6655 -13.0180 0.6426 C.2 1 noname 0.0258 34 C23 20.2076 -16.3581 -0.0032 C.3 1 noname -0.0517 35 C24 20.4796 -16.3891 1.5017 C.3 1 noname -0.0517 36 N5 13.6184 -13.6620 0.1117 N.3 1 noname -0.1187 37 H1 25.7023 -13.7466 1.3551 H 1 noname 0.0647 38 H2 25.6482 -11.2305 1.5911 H 1 noname 0.0648 39 H3 24.0341 -8.4363 2.2222 H 1 noname 0.1508 40 H4 21.2859 -10.4872 1.0553 H 1 noname 0.0648 41 H5 24.2579 -7.4900 6.0636 H 1 noname 0.0535 42 H6 22.4829 -7.5000 6.1095 H 1 noname 0.0535 43 H7 23.3939 -8.9981 6.4306 H 1 noname 0.0535 44 H8 19.5368 -10.5961 4.8715 H 1 noname 0.0846 45 H9 17.7667 -9.9270 2.6065 H 1 noname 0.0638 46 H10 17.6926 -15.4451 0.7576 H 1 noname 0.0476 47 H11 16.0095 -14.5640 0.3446 H 1 noname 0.0673 48 H12 18.9306 -15.0081 -1.1293 H 1 noname 0.0283 49 H13 20.2526 -14.2201 -0.2293 H 1 noname 0.0283 50 H14 18.5356 -16.5581 2.4147 H 1 noname 0.0283 51 H15 19.4926 -15.1931 3.0197 H 1 noname 0.0283 52 H16 14.3025 -9.7689 2.8087 H 1 noname 0.0296 53 H17 14.7385 -9.1299 1.2146 H 1 noname 0.0296 54 H18 15.9155 -9.1129 2.5307 H 1 noname 0.0296 55 H19 21.1286 -16.4210 -0.5812 H 1 noname 0.0267 56 H20 19.5346 -17.1731 -0.2752 H 1 noname 0.0267 57 H21 20.6376 -17.4080 1.8557 H 1 noname 0.0267 58 H22 21.3516 -15.7740 1.7287 H 1 noname 0.0267 59 H23 13.7194 -14.5649 -0.2262 H 1 noname 0.1257 60 H24 12.7564 -13.2199 0.0657 H 1 noname 0.1257 @BOND 1 1 2 1 2 2 3 1 3 2 4 2 4 3 5 1 5 4 6 1 6 4 37 1 7 5 7 1 8 5 6 2 9 6 38 1 10 7 8 2 11 7 9 2 12 7 10 1 13 10 11 1 14 10 39 1 15 11 12 2 16 11 13 1 17 12 14 1 18 12 15 1 19 13 16 2 20 13 40 1 21 14 17 1 22 15 18 2 23 16 19 1 24 16 18 1 25 17 41 1 26 17 42 1 27 17 43 1 28 18 44 1 29 19 20 1 30 19 21 2 31 20 22 2 32 20 23 1 33 21 24 1 34 21 45 1 35 23 25 1 36 23 26 1 37 24 27 1 38 24 25 2 39 25 28 1 40 26 29 1 41 26 30 1 42 26 46 1 43 27 31 2 44 27 32 1 45 28 33 2 46 28 47 1 47 29 34 1 48 29 48 1 49 29 49 1 50 30 35 1 51 30 50 1 52 30 51 1 53 31 33 1 54 32 52 1 55 32 53 1 56 32 54 1 57 33 36 1 58 34 35 1 59 34 55 1 60 34 56 1 61 35 57 1 62 35 58 1 63 36 59 1 64 36 60 1 @SUBSTRUCTURE 1 noname 1