@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446199 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 13.9120 -24.1791 1.7205 Cl 1 noname -0.0649 2 C1 15.2839 -24.9690 2.3286 C.2 1 noname 0.0372 3 C2 16.5298 -24.3130 2.4596 C.2 1 noname 0.0571 4 C3 15.1629 -26.3179 2.7086 C.2 1 noname -0.0143 5 F1 16.6487 -23.0650 2.0866 F 1 noname -0.1561 6 C4 17.6567 -25.0019 2.9726 C.2 1 noname 0.0089 7 C5 16.2708 -27.0088 3.2167 C.2 1 noname -0.0540 8 C6 17.5047 -26.3548 3.3476 C.2 1 noname -0.0387 9 C7 18.9796 -24.3159 3.1036 C.3 1 noname 0.0311 10 C8 20.0745 -24.6869 2.0828 C.3 1 noname 0.1042 11 C9 19.7225 -24.4969 4.4527 C.3 1 noname 0.0904 12 C10 20.2784 -26.1338 1.8048 C.2 1 noname 0.1367 13 C11 19.7855 -24.2548 0.7128 C.2 1 noname 0.0470 14 C12 21.2874 -23.9919 2.7298 C.3 1 noname 0.0276 15 N1 21.1584 -24.3178 4.1577 N.3 1 noname -0.3014 16 C13 19.3205 -23.5919 5.5467 C.2 1 noname 0.1396 17 O1 20.6064 -26.9737 2.6708 O.2 1 noname -0.2712 18 N2 20.1064 -26.4387 0.5019 N.3 1 noname -0.1283 19 S1 19.4064 -22.7308 -0.0100 S.3 1 noname -0.1875 20 C14 19.8114 -25.3167 -0.1490 C.2 1 noname 0.0309 21 C15 22.6693 -24.4038 2.1718 C.3 1 noname -0.0314 22 O2 19.9134 -23.7318 6.6396 O.2 1 noname -0.2694 23 N3 18.3465 -22.6629 5.3477 N.3 1 noname -0.1240 24 C16 19.2814 -23.5918 -1.5199 C.2 1 noname 0.0651 25 C17 19.5274 -24.9637 -1.4539 C.2 1 noname 0.0332 26 C18 23.8302 -23.4598 2.5678 C.3 1 noname -0.0367 27 C19 17.8505 -21.7189 6.1997 C.2 1 noname 0.0285 28 Cl2 18.8784 -22.8068 -2.9588 Cl 1 noname -0.0513 29 C20 25.1331 -24.0357 1.9799 C.3 1 noname -0.0601 30 C21 23.6252 -22.0488 1.9829 C.3 1 noname -0.0601 31 C22 23.9872 -23.3597 4.0968 C.3 1 noname -0.0601 32 C23 16.8515 -20.8749 5.6678 C.2 1 noname 0.0394 33 C24 18.2624 -21.5258 7.5367 C.2 1 noname -0.0101 34 O3 16.4784 -21.0868 4.3679 O.3 1 noname -0.2692 35 C25 16.2885 -19.8558 6.4658 C.2 1 noname 0.0294 36 C26 17.6964 -20.5108 8.3247 C.2 1 noname -0.0101 37 C27 15.4794 -20.3098 3.7040 C.3 1 noname 0.0424 38 C28 16.7024 -19.6598 7.7998 C.2 1 noname 0.0034 39 C29 16.1344 -18.6338 8.5878 C.2 1 noname 0.0844 40 O4 16.4873 -18.4417 9.7728 O.2 1 noname -0.2597 41 O5 15.1814 -17.8118 8.0938 O.3 1 noname -0.2191 42 H1 14.2699 -26.8058 2.6177 H 1 noname 0.0639 43 H2 16.1807 -27.9877 3.4917 H 1 noname 0.0623 44 H3 18.2956 -26.8787 3.7207 H 1 noname 0.0626 45 H4 18.8325 -23.2409 2.9717 H 1 noname 0.0389 46 H5 19.6035 -25.5178 4.8127 H 1 noname 0.0569 47 H6 21.1593 -22.9159 2.6148 H 1 noname 0.0480 48 H7 21.5734 -25.2447 4.2718 H 1 noname 0.1233 49 H8 20.1993 -27.3196 0.1090 H 1 noname 0.1371 50 H9 22.6103 -24.4297 1.0829 H 1 noname 0.0288 51 H10 22.9002 -25.4107 2.5219 H 1 noname 0.0288 52 H11 17.9485 -22.6618 4.4638 H 1 noname 0.1372 53 H12 19.4963 -25.6116 -2.2428 H 1 noname 0.0664 54 H13 25.0511 -24.1027 0.8950 H 1 noname 0.0236 55 H14 25.3170 -25.0306 2.3869 H 1 noname 0.0236 56 H15 25.9730 -23.3887 2.2330 H 1 noname 0.0236 57 H16 22.7932 -21.5478 2.4759 H 1 noname 0.0236 58 H17 23.4191 -22.1158 0.9150 H 1 noname 0.0236 59 H18 24.5241 -21.4518 2.1339 H 1 noname 0.0236 60 H19 24.0411 -24.3576 4.5318 H 1 noname 0.0236 61 H20 23.1401 -22.8267 4.5278 H 1 noname 0.0236 62 H21 24.9011 -22.8167 4.3409 H 1 noname 0.0236 63 H22 18.9773 -22.1147 7.9557 H 1 noname 0.0640 64 H23 15.5714 -19.2488 6.0668 H 1 noname 0.0659 65 H24 18.0203 -20.3958 9.2867 H 1 noname 0.0631 66 H25 15.3744 -20.6697 2.6801 H 1 noname 0.0535 67 H26 14.5204 -20.4138 4.2140 H 1 noname 0.0535 68 H27 15.7734 -19.2588 3.6800 H 1 noname 0.0535 69 H28 14.8703 -17.1438 8.7389 H 1 noname 0.2216 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 42 1 8 6 8 2 9 6 9 1 10 7 8 1 11 7 43 1 12 8 44 1 13 9 10 1 14 9 11 1 15 9 45 1 16 10 12 1 17 10 13 1 18 10 14 1 19 11 15 1 20 11 16 1 21 11 46 1 22 12 17 2 23 12 18 1 24 13 19 1 25 13 20 2 26 14 21 1 27 14 15 1 28 14 47 1 29 15 48 1 30 16 22 2 31 16 23 1 32 18 20 1 33 18 49 1 34 19 24 1 35 20 25 1 36 21 26 1 37 21 50 1 38 21 51 1 39 23 27 1 40 23 52 1 41 24 28 1 42 24 25 2 43 25 53 1 44 26 29 1 45 26 30 1 46 26 31 1 47 27 32 2 48 27 33 1 49 29 54 1 50 29 55 1 51 29 56 1 52 30 57 1 53 30 58 1 54 30 59 1 55 31 60 1 56 31 61 1 57 31 62 1 58 32 34 1 59 32 35 1 60 33 36 2 61 33 63 1 62 34 37 1 63 35 38 2 64 35 64 1 65 36 38 1 66 36 65 1 67 37 66 1 68 37 67 1 69 37 68 1 70 38 39 1 71 39 40 2 72 39 41 1 73 41 69 1 @SUBSTRUCTURE 1 noname 1