@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446446 61 65 1 SMALL USER_CHARGES @ATOM 1 Cl1 15.6965 -10.1214 4.5678 Cl 1 noname -0.0797 2 C1 16.5144 -10.5144 3.1348 C.2 1 noname -0.0081 3 C2 15.9324 -10.2863 1.8687 C.2 1 noname 0.0068 4 C3 17.7965 -11.0904 3.2268 C.2 1 noname -0.0108 5 N1 14.6972 -9.7252 1.7648 N.3 1 noname 0.0097 6 C4 16.6714 -10.6073 0.7127 C.2 1 noname -0.0429 7 C5 18.5414 -11.4343 2.0728 C.2 1 noname -0.0518 8 C6 13.6641 -10.2222 1.0368 C.2 1 noname 0.0360 9 C7 17.9514 -11.1712 0.8138 C.2 1 noname -0.0401 10 C8 19.8425 -12.0203 2.1699 C.2 1 noname -0.0071 11 N2 13.7701 -11.3822 0.3258 N.2 1 noname -0.2592 12 C9 12.4430 -9.5191 1.0298 C.2 1 noname 0.0073 13 C10 20.7095 -11.7343 3.2510 C.2 1 noname 0.0066 14 C11 20.3345 -12.9154 1.1898 C.2 1 noname -0.0315 15 C12 12.7570 -11.9122 -0.4061 C.2 1 noname 0.0119 16 C13 11.3660 -10.0301 0.2738 C.2 1 noname 0.0351 17 N3 21.9415 -12.2963 3.3250 N.2 1 noname -0.2512 18 C14 21.6145 -13.4833 1.2899 C.2 1 noname -0.0236 19 C15 11.5389 -11.2202 -0.4261 C.2 1 noname -0.0220 20 N4 10.0938 -9.5841 0.0818 N.3 1 noname -0.1545 21 C16 22.4155 -13.1523 2.3891 C.2 1 noname -0.0063 22 C17 10.3518 -11.5001 -1.0681 C.2 1 noname -0.0003 23 C18 9.4738 -10.4571 -0.7711 C.2 1 noname -0.0025 24 C19 9.5358 -8.4829 0.6899 C.2 1 noname 0.1303 25 C20 8.1986 -10.3870 -1.3801 C.2 1 noname 0.0194 26 O1 10.2248 -7.7119 1.3960 O.2 1 noname -0.2247 27 O2 8.1967 -8.2409 0.5959 O.3 1 noname -0.1780 28 C21 7.5456 -9.2749 -1.8971 C.2 1 noname 0.0334 29 C22 7.3465 -11.4420 -1.6771 C.2 1 noname -0.0565 30 C23 7.5296 -7.1028 1.1580 C.3 1 noname 0.0713 31 N5 6.3754 -9.6569 -2.4341 N.2 1 noname -0.2926 32 N6 6.2644 -10.9400 -2.2961 N.3 1 noname -0.0169 33 C24 6.0505 -7.2507 0.7660 C.3 1 noname -0.0356 34 C25 7.6206 -7.0877 2.6961 C.3 1 noname -0.0356 35 C26 8.0586 -5.7826 0.5660 C.3 1 noname -0.0356 36 C27 5.1463 -11.6820 -2.7550 C.3 1 noname -0.0366 37 H1 18.1874 -11.2733 4.1529 H 1 noname 0.0645 38 H2 14.5262 -8.9321 2.2958 H 1 noname 0.1357 39 H3 16.2763 -10.4272 -0.2112 H 1 noname 0.0640 40 H4 18.4554 -11.3792 -0.0491 H 1 noname 0.0629 41 H5 12.3530 -8.6531 1.5589 H 1 noname 0.0676 42 H6 20.4284 -11.0882 3.9900 H 1 noname 0.0845 43 H7 19.7564 -13.1743 0.3898 H 1 noname 0.0630 44 H8 12.8829 -12.7842 -0.9231 H 1 noname 0.0847 45 H9 21.9545 -14.1273 0.5759 H 1 noname 0.0638 46 H10 23.3495 -13.5522 2.4851 H 1 noname 0.0839 47 H11 10.1707 -12.2961 -1.6820 H 1 noname 0.0650 48 H12 7.8985 -8.3168 -1.8870 H 1 noname 0.0863 49 H13 7.5085 -12.4260 -1.4590 H 1 noname 0.0816 50 H14 5.4704 -6.4197 1.1711 H 1 noname 0.0259 51 H15 5.9554 -7.2567 -0.3199 H 1 noname 0.0259 52 H16 5.6584 -8.1887 1.1610 H 1 noname 0.0259 53 H17 6.9735 -6.3056 3.0962 H 1 noname 0.0259 54 H18 7.3005 -8.0527 3.0902 H 1 noname 0.0259 55 H19 8.6426 -6.8927 3.0182 H 1 noname 0.0259 56 H20 7.4405 -4.9505 0.9060 H 1 noname 0.0259 57 H21 9.0866 -5.6086 0.8840 H 1 noname 0.0259 58 H22 8.0265 -5.8316 -0.5229 H 1 noname 0.0259 59 H23 5.0383 -11.5409 -3.8310 H 1 noname 0.0453 60 H24 4.2472 -11.3199 -2.2560 H 1 noname 0.0453 61 H25 5.2653 -12.7459 -2.5460 H 1 noname 0.0453 @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 37 1 8 5 8 1 9 5 38 1 10 6 9 2 11 6 39 1 12 7 10 1 13 7 9 1 14 8 11 2 15 8 12 1 16 9 40 1 17 10 13 2 18 10 14 1 19 11 15 1 20 12 16 2 21 12 41 1 22 13 17 1 23 13 42 1 24 14 18 2 25 14 43 1 26 15 19 2 27 15 44 1 28 16 20 1 29 16 19 1 30 17 21 2 31 18 21 1 32 18 45 1 33 19 22 1 34 20 23 1 35 20 24 1 36 21 46 1 37 22 23 2 38 22 47 1 39 23 25 1 40 24 26 2 41 24 27 1 42 25 28 1 43 25 29 2 44 27 30 1 45 28 31 2 46 28 48 1 47 29 32 1 48 29 49 1 49 30 33 1 50 30 34 1 51 30 35 1 52 31 32 1 53 32 36 1 54 33 50 1 55 33 51 1 56 33 52 1 57 34 53 1 58 34 54 1 59 34 55 1 60 35 56 1 61 35 57 1 62 35 58 1 63 36 59 1 64 36 60 1 65 36 61 1 @SUBSTRUCTURE 1 noname 1