@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50439155 45 49 1 SMALL USER_CHARGES @ATOM 1 Cl1 19.3106 -4.8033 5.5033 Cl 1 noname -0.0842 2 C1 20.0625 -5.3502 4.0893 C.2 1 noname -0.0111 3 C2 20.5455 -6.6702 4.0113 C.2 1 noname -0.0223 4 C3 20.2035 -4.4892 2.9854 C.2 1 noname -0.0317 5 C4 21.1655 -7.1372 2.8344 C.2 1 noname -0.0369 6 C5 20.8224 -4.9471 1.8104 C.2 1 noname -0.0496 7 C6 21.2994 -6.2661 1.7344 C.2 1 noname -0.0524 8 C7 21.6594 -8.5271 2.7404 C.3 1 noname 0.0015 9 N1 20.9564 -9.2771 1.7565 N.3 1 noname -0.0171 10 N2 21.5063 -9.7891 0.6995 N.2 1 noname -0.2925 11 C8 19.6463 -9.5780 1.7895 C.2 1 noname -0.0607 12 C9 20.5603 -10.4380 0.0016 C.2 1 noname 0.0299 13 C10 19.3393 -10.3210 0.6576 C.2 1 noname 0.0139 14 C11 18.0952 -10.8550 0.2536 C.2 1 noname -0.0124 15 C12 16.8052 -10.5389 0.6917 C.2 1 noname -0.0009 16 C13 17.9142 -11.8460 -0.7162 C.2 1 noname -0.0951 17 C14 15.9162 -11.3479 -0.0072 C.2 1 noname 0.0690 18 C15 16.2982 -9.6079 1.6157 C.2 1 noname -0.0098 19 N3 16.6061 -12.1269 -0.8472 N.3 1 noname -0.0338 20 N4 14.5821 -11.2709 0.1948 N.2 1 noname -0.2492 21 C16 14.9001 -9.5168 1.8348 C.2 1 noname -0.0334 22 C17 14.0651 -10.3888 1.0908 C.2 1 noname 0.0134 23 C18 14.3591 -8.5798 2.7568 C.2 1 noname 0.0125 24 C19 15.0370 -7.6558 3.5499 C.2 1 noname 0.0293 25 C20 13.0240 -8.3598 3.0819 C.2 1 noname -0.0685 26 N5 14.1559 -6.9527 4.2789 N.2 1 noname -0.2950 27 N6 12.9660 -7.3767 3.9949 N.3 1 noname -0.0247 28 C21 11.7760 -6.8667 4.5700 C.3 1 noname -0.0380 29 H1 20.4425 -7.3011 4.8084 H 1 noname 0.0641 30 H2 19.8584 -3.5292 3.0294 H 1 noname 0.0638 31 H3 20.9224 -4.3211 1.0104 H 1 noname 0.0623 32 H4 21.7434 -6.5931 0.8754 H 1 noname 0.0626 33 H5 21.5584 -9.0371 3.7015 H 1 noname 0.0540 34 H6 22.7204 -8.5021 2.4865 H 1 noname 0.0540 35 H7 19.0033 -9.3100 2.5326 H 1 noname 0.0816 36 H8 20.7193 -10.9309 -0.8783 H 1 noname 0.0863 37 H9 18.6592 -12.3009 -1.2442 H 1 noname 0.0796 38 H10 16.9371 -8.9928 2.1148 H 1 noname 0.0637 39 H11 16.2241 -12.7799 -1.4531 H 1 noname 0.1537 40 H12 13.0520 -10.3648 1.2099 H 1 noname 0.0846 41 H13 16.0480 -7.5217 3.5799 H 1 noname 0.0863 42 H14 12.2190 -8.8538 2.6969 H 1 noname 0.0815 43 H15 12.0149 -6.0717 5.2770 H 1 noname 0.0453 44 H16 11.1319 -6.4627 3.7880 H 1 noname 0.0453 45 H17 11.2489 -7.6627 5.0970 H 1 noname 0.0453 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 29 1 6 4 6 2 7 4 30 1 8 5 7 2 9 5 8 1 10 6 7 1 11 6 31 1 12 7 32 1 13 8 9 1 14 8 33 1 15 8 34 1 16 9 10 1 17 9 11 1 18 10 12 2 19 11 13 2 20 11 35 1 21 12 13 1 22 12 36 1 23 13 14 1 24 14 15 1 25 14 16 2 26 15 17 2 27 15 18 1 28 16 19 1 29 16 37 1 30 17 20 1 31 17 19 1 32 18 21 2 33 18 38 1 34 19 39 1 35 20 22 2 36 21 23 1 37 21 22 1 38 22 40 1 39 23 24 1 40 23 25 2 41 24 26 2 42 24 41 1 43 25 27 1 44 25 42 1 45 26 27 1 46 27 28 1 47 28 43 1 48 28 44 1 49 28 45 1 @SUBSTRUCTURE 1 noname 1