@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50444364 63 67 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.1268 2.5738 5.3302 Cl 1 noname -0.0717 2 C1 11.6207 1.5279 4.0903 C.2 1 noname 0.0246 3 C2 10.6877 0.8239 3.2943 C.2 1 noname 0.0240 4 C3 13.0007 1.3599 3.8673 C.2 1 noname -0.0073 5 N1 9.3527 0.9920 3.5094 N.3 1 noname -0.1269 6 C4 11.1627 -0.0119 2.2594 C.2 1 noname 0.0155 7 C5 13.4576 0.5070 2.8504 C.2 1 noname -0.0096 8 C6 8.4056 0.0120 3.5595 C.2 1 noname 0.1234 9 C7 12.5436 -0.1859 2.0304 C.2 1 noname -0.0026 10 O1 8.7486 -1.1818 3.3805 O.2 1 noname -0.2701 11 C8 7.0426 0.3051 3.8335 C.2 1 noname 0.1147 12 C9 13.0015 -1.0438 1.0095 C.2 1 noname 0.0145 13 C10 6.5586 1.6321 4.0455 C.2 1 noname 0.1282 14 C11 6.0966 -0.7358 3.9125 C.2 1 noname 0.0444 15 O2 14.0754 -1.6698 1.1545 O.2 1 noname -0.2956 16 N2 12.2785 -1.1908 -0.1294 N.3 1 noname -0.0707 17 O3 7.3025 2.6361 3.9976 O.2 1 noname -0.2690 18 N3 5.2416 1.8612 4.3116 N.3 1 noname -0.1036 19 C12 4.7375 -0.4727 4.1906 C.2 1 noname 0.0279 20 C13 12.5924 -2.0657 -1.2183 C.3 1 noname 0.0532 21 C14 4.3275 0.8602 4.3906 C.2 1 noname 0.0704 22 C15 3.7525 -1.4697 4.2856 C.2 1 noname 0.0389 23 C16 13.9034 -1.6857 -1.8383 C.2 1 noname -0.0353 24 C17 12.5114 -3.5396 -0.7333 C.3 1 noname -0.0175 25 C18 11.4684 -1.8977 -2.2733 C.3 1 noname -0.0175 26 N4 3.0315 1.1402 4.6617 N.2 1 noname -0.1689 27 N5 2.4705 -1.1266 4.5596 N.2 1 noname -0.1957 28 C19 14.1013 -0.3576 -2.2802 C.2 1 noname -0.0168 29 C20 14.9713 -2.6006 -1.9882 C.2 1 noname -0.0472 30 C21 11.1103 -3.8836 -0.2002 C.3 1 noname -0.0027 31 C22 10.0934 -2.3056 -1.7142 C.3 1 noname -0.0027 32 C23 2.0954 0.1613 4.7487 C.2 1 noname 0.1242 33 C24 15.3193 0.0474 -2.8571 C.2 1 noname -0.0099 34 C25 16.1892 -2.2045 -2.5652 C.2 1 noname -0.0485 35 N6 10.1133 -3.7035 -1.2632 N.3 1 noname -0.3165 36 O4 0.7913 0.4303 5.0218 O.3 1 noname -0.2091 37 Cl2 15.5282 1.6454 -3.3721 Cl 1 noname -0.0841 38 C26 16.3652 -0.8815 -3.0001 C.2 1 noname -0.0266 39 C27 0.3783 1.7794 5.2398 C.3 1 noname 0.0456 40 H1 13.6826 1.8559 4.4424 H 1 noname 0.0639 41 H2 9.0616 1.8940 3.7095 H 1 noname 0.1375 42 H3 10.4866 -0.5039 1.6734 H 1 noname 0.0648 43 H4 14.4636 0.3990 2.7074 H 1 noname 0.0631 44 H5 6.3915 -1.7047 3.7696 H 1 noname 0.0640 45 H6 11.4674 -0.6667 -0.2063 H 1 noname 0.1322 46 H7 4.9485 2.7742 4.4506 H 1 noname 0.1390 47 H8 3.9925 -2.4526 4.1516 H 1 noname 0.0848 48 H9 13.2394 -3.7226 0.0576 H 1 noname 0.0302 49 H10 12.7224 -4.2136 -1.5652 H 1 noname 0.0302 50 H11 11.6854 -2.5226 -3.1422 H 1 noname 0.0302 51 H12 11.4033 -0.8586 -2.6002 H 1 noname 0.0302 52 H13 13.3463 0.3214 -2.1721 H 1 noname 0.0641 53 H14 14.8743 -3.5655 -1.6742 H 1 noname 0.0626 54 H15 10.8673 -3.2516 0.6557 H 1 noname 0.0428 55 H16 11.0993 -4.9255 0.1187 H 1 noname 0.0428 56 H17 9.8183 -1.6525 -0.8852 H 1 noname 0.0428 57 H18 9.3473 -2.2026 -2.5022 H 1 noname 0.0428 58 H19 16.9482 -2.8785 -2.6641 H 1 noname 0.0623 59 H20 9.1983 -3.8995 -0.8531 H 1 noname 0.1222 60 H21 17.2551 -0.6044 -3.4160 H 1 noname 0.0638 61 H22 0.5853 2.3854 4.3559 H 1 noname 0.0536 62 H23 0.9012 2.1994 6.1009 H 1 noname 0.0536 63 H24 -0.6936 1.7944 5.4339 H 1 noname 0.0536 @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 40 1 8 5 8 1 9 5 41 1 10 6 9 2 11 6 42 1 12 7 9 1 13 7 43 1 14 8 10 2 15 8 11 1 16 9 12 1 17 11 13 1 18 11 14 2 19 12 15 2 20 12 16 1 21 13 17 2 22 13 18 1 23 14 19 1 24 14 44 1 25 16 20 1 26 16 45 1 27 18 21 1 28 18 46 1 29 19 22 1 30 19 21 2 31 20 23 1 32 20 24 1 33 20 25 1 34 21 26 1 35 22 27 2 36 22 47 1 37 23 28 2 38 23 29 1 39 24 30 1 40 24 48 1 41 24 49 1 42 25 31 1 43 25 50 1 44 25 51 1 45 26 32 2 46 27 32 1 47 28 33 1 48 28 52 1 49 29 34 2 50 29 53 1 51 30 35 1 52 30 54 1 53 30 55 1 54 31 35 1 55 31 56 1 56 31 57 1 57 32 36 1 58 33 37 1 59 33 38 2 60 34 38 1 61 34 58 1 62 35 59 1 63 36 39 1 64 38 60 1 65 39 61 1 66 39 62 1 67 39 63 1 @SUBSTRUCTURE 1 noname 1