@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4187 69 73 1 SMALL USER_CHARGES @ATOM 1 Cl1 2.1548 1.2566 5.1229 Cl 1 noname -0.0766 2 C1 3.5907 1.7386 4.3500 C.2 1 noname 0.0158 3 C2 3.8297 1.5517 2.9610 C.2 1 noname 0.0269 4 C3 4.5717 2.3466 5.1560 C.2 1 noname -0.0208 5 C4 2.8566 0.9197 2.1411 C.2 1 noname 0.0579 6 C5 5.0616 1.9927 2.4051 C.2 1 noname 0.0158 7 C6 5.7856 2.7727 4.6000 C.2 1 noname -0.0362 8 C7 2.8506 -0.4851 1.9381 C.2 1 noname 0.1043 9 C8 1.8736 1.6928 1.5101 C.2 1 noname 0.0092 10 Cl2 5.4556 1.8328 0.7581 Cl 1 noname -0.0766 11 C9 6.0286 2.5977 3.2311 C.2 1 noname -0.0208 12 O1 3.7286 -1.1811 2.5022 O.2 1 noname -0.2741 13 N1 1.9006 -1.0820 1.1292 N.3 1 noname -0.1268 14 C10 0.9036 1.0878 0.6852 C.2 1 noname -0.0128 15 C11 0.9265 -0.3180 0.4953 C.2 1 noname 0.0067 16 C12 1.9305 -2.5090 0.9462 C.3 1 noname -0.0003 17 C13 -0.0844 1.8589 0.0463 C.2 1 noname 0.0119 18 C14 -0.0544 -0.8919 -0.3456 C.2 1 noname 0.0000 19 N2 -0.9994 1.2540 -0.7466 N.2 1 noname -0.2571 20 C15 -1.0205 -0.0849 -0.9705 C.2 1 noname 0.0334 21 N3 -1.9445 -0.6859 -1.7625 N.3 1 noname -0.0010 22 C16 -2.9605 -0.0818 -2.4304 C.2 1 noname -0.0413 23 C17 -4.1986 -0.7497 -2.4694 C.2 1 noname -0.0466 24 C18 -2.8206 1.1381 -3.1254 C.2 1 noname -0.0466 25 C19 -5.2856 -0.1977 -3.1673 C.2 1 noname -0.0308 26 C20 -3.9097 1.6922 -3.8193 C.2 1 noname -0.0308 27 C21 -5.1537 1.0272 -3.8423 C.2 1 noname -0.0230 28 O2 -6.2587 1.5002 -4.4872 O.3 1 noname -0.2788 29 C22 -6.3317 2.8293 -5.0121 C.3 1 noname 0.0546 30 C23 -7.7518 3.0983 -5.5341 C.3 1 noname -0.0162 31 C24 -8.8188 2.7764 -4.4730 C.3 1 noname 0.0005 32 N4 -8.5189 3.3994 -3.1670 N.3 1 noname -0.3006 33 C25 -8.6900 4.8655 -3.2089 C.3 1 noname 0.0111 34 C26 -9.4060 2.8395 -2.1289 C.3 1 noname 0.0111 35 C27 -8.3380 5.4695 -1.8409 C.3 1 noname 0.0108 36 C28 -9.0360 3.4285 -0.7609 C.3 1 noname 0.0108 37 N5 -9.1961 4.8946 -0.7869 N.3 1 noname -0.3037 38 C29 -8.8271 5.4626 0.5211 C.3 1 noname -0.0132 39 H1 4.4116 2.4847 6.1560 H 1 noname 0.0638 40 H2 6.4915 3.2117 5.1921 H 1 noname 0.0623 41 H3 1.8615 2.7058 1.6472 H 1 noname 0.0638 42 H4 6.9195 2.9148 2.8442 H 1 noname 0.0638 43 H5 2.0615 -2.7409 -0.1116 H 1 noname 0.0403 44 H6 0.9925 -2.9449 1.2963 H 1 noname 0.0403 45 H7 2.7435 -2.9919 1.4923 H 1 noname 0.0403 46 H8 -0.1194 2.8729 0.1703 H 1 noname 0.0846 47 H9 -0.0685 -1.8979 -0.5085 H 1 noname 0.0673 48 H10 -1.9046 -1.6538 -1.8204 H 1 noname 0.1357 49 H11 -4.3146 -1.6397 -1.9823 H 1 noname 0.0640 50 H12 -1.9237 1.6252 -3.1333 H 1 noname 0.0640 51 H13 -6.1797 -0.6906 -3.1803 H 1 noname 0.0650 52 H14 -3.7907 2.5782 -4.3093 H 1 noname 0.0650 53 H15 -6.1008 3.5533 -4.2291 H 1 noname 0.0572 54 H16 -5.6238 2.9473 -5.8331 H 1 noname 0.0572 55 H17 -7.8319 4.1433 -5.8330 H 1 noname 0.0303 56 H18 -7.9318 2.4744 -6.4090 H 1 noname 0.0303 57 H19 -9.7958 3.1045 -4.8329 H 1 noname 0.0431 58 H20 -8.8439 1.6925 -4.3520 H 1 noname 0.0431 59 H21 -8.0230 5.2985 -3.9539 H 1 noname 0.0443 60 H22 -9.7200 5.1195 -3.4649 H 1 noname 0.0443 61 H23 -10.4490 3.0755 -2.3549 H 1 noname 0.0443 62 H24 -9.2880 1.7566 -2.0859 H 1 noname 0.0443 63 H25 -8.4911 6.5496 -1.8838 H 1 noname 0.0443 64 H26 -7.2881 5.2676 -1.6249 H 1 noname 0.0443 65 H27 -9.6941 3.0016 -0.0029 H 1 noname 0.0443 66 H28 -8.0031 3.1626 -0.5249 H 1 noname 0.0443 67 H29 -9.4662 5.0427 1.2981 H 1 noname 0.0394 68 H30 -7.7852 5.2396 0.7561 H 1 noname 0.0394 69 H31 -8.9651 6.5446 0.5031 H 1 noname 0.0394 @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 39 1 8 5 8 1 9 5 9 2 10 6 10 1 11 6 11 2 12 7 11 1 13 7 40 1 14 8 12 2 15 8 13 1 16 9 14 1 17 9 41 1 18 11 42 1 19 13 15 1 20 13 16 1 21 14 17 1 22 14 15 2 23 15 18 1 24 16 43 1 25 16 44 1 26 16 45 1 27 17 19 2 28 17 46 1 29 18 20 2 30 18 47 1 31 19 20 1 32 20 21 1 33 21 22 1 34 21 48 1 35 22 23 2 36 22 24 1 37 23 25 1 38 23 49 1 39 24 26 2 40 24 50 1 41 25 27 2 42 25 51 1 43 26 27 1 44 26 52 1 45 27 28 1 46 28 29 1 47 29 30 1 48 29 53 1 49 29 54 1 50 30 31 1 51 30 55 1 52 30 56 1 53 31 32 1 54 31 57 1 55 31 58 1 56 32 33 1 57 32 34 1 58 33 35 1 59 33 59 1 60 33 60 1 61 34 36 1 62 34 61 1 63 34 62 1 64 35 37 1 65 35 63 1 66 35 64 1 67 36 37 1 68 36 65 1 69 36 66 1 70 37 38 1 71 38 67 1 72 38 68 1 73 38 69 1 @SUBSTRUCTURE 1 noname 1