@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446193 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.9149 -12.3670 -0.8152 Cl 1 noname -0.0649 2 C1 13.1249 -13.6029 0.3288 C.2 1 noname 0.0372 3 C2 14.2639 -14.4429 0.3308 C.2 1 noname 0.0571 4 C3 12.1229 -13.7819 1.2988 C.2 1 noname -0.0143 5 F1 15.1829 -14.2619 -0.5751 F 1 noname -0.1561 6 C4 14.4059 -15.4679 1.3029 C.2 1 noname 0.0089 7 C5 12.2508 -14.7889 2.2649 C.2 1 noname -0.0540 8 C6 13.3798 -15.6188 2.2640 C.2 1 noname -0.0387 9 C7 15.5718 -16.4058 1.3849 C.3 1 noname 0.0311 10 C8 15.7198 -17.5158 0.2969 C.3 1 noname 0.1042 11 C9 16.9708 -15.7398 1.4210 C.3 1 noname 0.0904 12 C10 14.6797 -17.6207 -0.7709 C.2 1 noname 0.1367 13 C11 15.4667 -18.8428 0.8880 C.2 1 noname 0.0470 14 C12 17.1968 -17.4317 -0.1819 C.3 1 noname 0.0276 15 N1 17.8898 -16.7788 0.9360 N.3 1 noname -0.3014 16 C13 17.3698 -15.2817 2.7641 C.2 1 noname 0.1396 17 O1 14.4637 -16.7547 -1.6459 O.2 1 noname -0.2712 18 N2 13.9836 -18.7757 -0.7389 N.3 1 noname -0.1283 19 S1 16.1767 -19.6908 2.2191 S.3 1 noname -0.1875 20 C14 14.4546 -19.5097 0.2590 C.2 1 noname 0.0309 21 C15 17.4108 -16.6587 -1.5059 C.3 1 noname -0.0314 22 O2 17.6368 -14.0696 2.9251 O.2 1 noname -0.2694 23 N3 17.4108 -16.2027 3.7611 N.3 1 noname -0.1240 24 C16 15.0466 -20.9728 1.8831 C.2 1 noname 0.0651 25 C17 14.1846 -20.7487 0.8071 C.2 1 noname 0.0332 26 C18 18.8787 -16.5126 -1.9799 C.3 1 noname -0.0367 27 C19 17.7138 -16.0586 5.0822 C.2 1 noname 0.0285 28 Cl2 15.0055 -22.3848 2.8072 Cl 1 noname -0.0513 29 C20 18.8497 -15.9195 -3.4019 C.3 1 noname -0.0601 30 C21 19.6837 -15.5486 -1.0869 C.3 1 noname -0.0601 31 C22 19.5887 -17.8776 -2.0369 C.3 1 noname -0.0601 32 C23 17.6337 -17.2336 5.8603 C.2 1 noname 0.0394 33 C24 18.0837 -14.8475 5.7073 C.2 1 noname -0.0101 34 O3 17.2687 -18.3885 5.2203 O.3 1 noname -0.2692 35 C25 17.9197 -17.1835 7.2413 C.2 1 noname 0.0294 36 C26 18.3667 -14.8075 7.0814 C.2 1 noname -0.0101 37 C27 17.1176 -19.6425 5.8924 C.3 1 noname 0.0424 38 C28 18.2866 -15.9745 7.8694 C.2 1 noname 0.0034 39 C29 18.5666 -15.9274 9.2535 C.2 1 noname 0.0844 40 O4 18.5026 -16.9494 9.9736 O.2 1 noname -0.2597 41 O5 18.9136 -14.7724 9.8636 O.3 1 noname -0.2191 42 H1 11.2948 -13.1838 1.3099 H 1 noname 0.0639 43 H2 11.5217 -14.9178 2.9680 H 1 noname 0.0623 44 H3 13.4517 -16.3478 2.9740 H 1 noname 0.0626 45 H4 15.4788 -16.9218 2.3460 H 1 noname 0.0389 46 H5 17.0318 -14.8977 0.7350 H 1 noname 0.0569 47 H6 17.6157 -18.4307 -0.3189 H 1 noname 0.0480 48 H7 17.9518 -17.4787 1.6771 H 1 noname 0.1233 49 H8 13.2766 -19.0297 -1.3518 H 1 noname 0.1371 50 H9 16.9787 -15.6646 -1.4199 H 1 noname 0.0288 51 H10 16.8707 -17.1936 -2.2889 H 1 noname 0.0288 52 H11 17.1737 -17.1047 3.4942 H 1 noname 0.1372 53 H12 13.4645 -21.3927 0.4771 H 1 noname 0.0664 54 H13 18.3567 -14.9465 -3.3869 H 1 noname 0.0236 55 H14 18.3026 -16.5845 -4.0719 H 1 noname 0.0236 56 H15 19.8657 -15.7975 -3.7779 H 1 noname 0.0236 57 H16 19.9057 -16.0095 -0.1258 H 1 noname 0.0236 58 H17 19.1157 -14.6315 -0.9228 H 1 noname 0.0236 59 H18 20.6287 -15.2985 -1.5718 H 1 noname 0.0236 60 H19 18.9956 -18.5796 -2.6239 H 1 noname 0.0236 61 H20 19.7227 -18.2736 -1.0308 H 1 noname 0.0236 62 H21 20.5697 -17.7655 -2.5009 H 1 noname 0.0236 63 H22 18.1517 -13.9824 5.1743 H 1 noname 0.0640 64 H23 17.8576 -18.0385 7.7954 H 1 noname 0.0659 65 H24 18.6306 -13.9164 7.5044 H 1 noname 0.0631 66 H25 18.0626 -19.9435 6.3474 H 1 noname 0.0535 67 H26 16.3465 -19.5685 6.6614 H 1 noname 0.0535 68 H27 16.8196 -20.3975 5.1664 H 1 noname 0.0535 69 H28 19.0765 -14.8713 10.8247 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