@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50446447 60 64 1 SMALL USER_CHARGES @ATOM 1 Cl1 11.0791 -12.4038 0.7885 Cl 1 noname -0.0792 2 C1 11.1970 -12.2327 -0.8943 C.2 1 noname -0.0040 3 C2 10.1501 -11.7837 -1.7451 C.2 1 noname 0.0144 4 C3 12.4919 -12.4307 -1.4212 C.2 1 noname 0.0020 5 N1 8.8201 -11.5857 -1.4851 N.3 1 noname 0.0107 6 C4 10.4800 -11.4497 -3.0730 C.2 1 noname -0.0387 7 C5 12.8089 -12.1507 -2.7711 C.2 1 noname -0.0415 8 C6 7.9871 -12.0956 -0.5411 C.2 1 noname 0.0360 9 C7 11.7739 -11.6366 -3.5809 C.2 1 noname -0.0269 10 C8 14.1337 -12.3716 -3.2570 C.2 1 noname 0.0493 11 N2 8.3121 -13.1104 0.3048 N.2 1 noname -0.2592 12 C9 6.6701 -11.5865 -0.5081 C.2 1 noname 0.0073 13 N3 15.0826 -12.8765 -2.4180 N.2 1 noname -0.2323 14 C10 14.5547 -12.1036 -4.5798 C.2 1 noname 0.0345 15 C11 7.4620 -13.6453 1.2178 C.2 1 noname 0.0119 16 C12 5.7421 -12.1225 0.4108 C.2 1 noname 0.0351 17 C13 16.3665 -13.1275 -2.7699 C.2 1 noname 0.0322 18 N4 15.8386 -12.3515 -4.9428 N.2 1 noname -0.2338 19 C14 6.1611 -13.1313 1.2689 C.2 1 noname -0.0219 20 N5 4.4381 -11.8255 0.6838 N.3 1 noname -0.1545 21 C15 16.7584 -12.8534 -4.0858 C.2 1 noname 0.0210 22 C16 5.0931 -13.4633 2.0708 C.2 1 noname -0.0003 23 C17 4.0061 -12.6814 1.6678 C.2 1 noname -0.0025 24 C18 3.7521 -10.7855 0.1029 C.2 1 noname 0.1303 25 C19 2.7101 -12.9213 2.2129 C.2 1 noname 0.0194 26 O1 2.6981 -10.3395 0.6069 O.2 1 noname -0.2247 27 O2 4.2550 -10.1424 -0.9899 O.3 1 noname -0.1780 28 C20 2.4091 -13.6642 3.3539 C.2 1 noname 0.0334 29 C21 1.4511 -12.5693 1.7359 C.2 1 noname -0.0565 30 C22 3.6930 -8.9635 -1.5818 C.3 1 noname 0.0713 31 N6 1.0801 -13.7212 3.5319 N.2 1 noname -0.2926 32 N7 0.5211 -13.0702 2.5640 N.3 1 noname -0.0169 33 C23 2.2671 -9.2044 -2.1117 C.3 1 noname -0.0356 34 C24 3.7180 -7.7765 -0.6008 C.3 1 noname -0.0356 35 C25 4.6039 -8.6204 -2.7727 C.3 1 noname -0.0356 36 C26 -0.8827 -12.9472 2.4110 C.3 1 noname -0.0366 37 H1 13.2328 -12.7646 -0.8002 H 1 noname 0.0645 38 H2 8.3681 -11.0276 -2.1370 H 1 noname 0.1357 39 H3 9.7600 -11.0906 -3.7009 H 1 noname 0.0640 40 H4 11.9398 -11.3976 -4.5578 H 1 noname 0.0630 41 H5 6.4111 -10.8405 -1.1500 H 1 noname 0.0676 42 H6 13.9167 -11.7236 -5.2767 H 1 noname 0.0862 43 H7 7.7630 -14.3963 1.8388 H 1 noname 0.0847 44 H8 17.0294 -13.5064 -2.0928 H 1 noname 0.0856 45 H9 17.7153 -13.0274 -4.3927 H 1 noname 0.0855 46 H10 5.0890 -14.2012 2.7759 H 1 noname 0.0650 47 H11 3.0910 -14.1022 3.9749 H 1 noname 0.0863 48 H12 1.2451 -12.0733 0.8710 H 1 noname 0.0816 49 H13 1.9310 -8.3354 -2.6777 H 1 noname 0.0259 50 H14 2.2610 -10.0793 -2.7627 H 1 noname 0.0259 51 H15 1.5761 -9.3704 -1.2857 H 1 noname 0.0259 52 H16 3.4289 -6.8615 -1.1198 H 1 noname 0.0259 53 H17 3.0230 -7.9494 0.2200 H 1 noname 0.0259 54 H18 4.7239 -7.6574 -0.1978 H 1 noname 0.0259 55 H19 4.2399 -7.7244 -3.2766 H 1 noname 0.0259 56 H20 5.6198 -8.4434 -2.4187 H 1 noname 0.0259 57 H21 4.6139 -9.4504 -3.4796 H 1 noname 0.0259 58 H22 -1.2998 -12.4521 3.2890 H 1 noname 0.0453 59 H23 -1.3228 -13.9400 2.3191 H 1 noname 0.0453 60 H24 -1.1318 -12.3641 1.5221 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 14 18 2 24 14 42 1 25 15 19 2 26 15 43 1 27 16 20 1 28 16 19 1 29 17 21 2 30 17 44 1 31 18 21 1 32 19 22 1 33 20 23 1 34 20 24 1 35 21 45 1 36 22 23 2 37 22 46 1 38 23 25 1 39 24 26 2 40 24 27 1 41 25 28 1 42 25 29 2 43 27 30 1 44 28 31 2 45 28 47 1 46 29 32 1 47 29 48 1 48 30 33 1 49 30 34 1 50 30 35 1 51 31 32 1 52 32 36 1 53 33 49 1 54 33 50 1 55 33 51 1 56 34 52 1 57 34 53 1 58 34 54 1 59 35 55 1 60 35 56 1 61 35 57 1 62 36 58 1 63 36 59 1 64 36 60 1 @SUBSTRUCTURE 1 noname 1