@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447166 54 58 1 SMALL USER_CHARGES @ATOM 1 Cl1 12.6030 -19.4900 -5.4780 Cl 1 noname -0.0845 2 C1 12.7069 -19.9770 -3.8619 C.2 1 noname -0.0122 3 C2 12.9419 -19.0279 -2.8499 C.2 1 noname -0.0242 4 C3 12.5559 -21.3339 -3.5209 C.2 1 noname -0.0242 5 C4 13.0269 -19.4359 -1.5078 C.2 1 noname -0.0405 6 C5 12.6408 -21.7359 -2.1768 C.2 1 noname -0.0405 7 C6 12.8828 -20.7938 -1.1528 C.2 1 noname -0.0414 8 C7 12.9637 -21.1998 0.2742 C.3 1 noname 0.0579 9 N1 11.7487 -21.9637 0.6292 N.3 1 noname -0.3034 10 C8 14.2077 -21.9618 0.5612 C.2 1 noname -0.0331 11 C9 11.5116 -22.0827 2.0783 C.3 1 noname 0.0077 12 C10 14.3297 -23.3247 0.2283 C.2 1 noname -0.0411 13 C11 15.2957 -21.3257 1.1913 C.2 1 noname -0.0411 14 C12 10.8956 -20.7886 2.6424 C.3 1 noname -0.0377 15 C13 10.5456 -23.2586 2.2974 C.3 1 noname -0.0377 16 C14 15.5116 -24.0297 0.5094 C.2 1 noname -0.0279 17 C15 16.4786 -22.0316 1.4713 C.2 1 noname -0.0279 18 C16 10.5645 -20.9516 4.1334 C.3 1 noname -0.0518 19 C17 10.2205 -23.4236 3.7895 C.3 1 noname -0.0518 20 C18 16.6086 -23.4006 1.1414 C.2 1 noname -0.0272 21 C19 9.6044 -22.1315 4.3465 C.3 1 noname -0.0532 22 C20 17.7945 -24.1446 1.3995 C.2 1 noname 0.0389 23 N2 18.0455 -25.2756 0.6765 N.2 1 noname -0.2216 24 C21 18.7605 -23.8135 2.3705 C.2 1 noname 0.0718 25 C22 19.1474 -26.0545 0.8386 C.2 1 noname 0.0350 26 N3 18.8644 -22.8335 3.2746 N.3 1 noname -0.0205 27 C23 19.8805 -24.6195 2.5266 C.2 1 noname 0.0883 28 N4 20.0744 -25.7224 1.7706 N.2 1 noname -0.1914 29 C24 20.0104 -23.0224 3.9497 C.2 1 noname -0.0353 30 N5 20.6514 -24.1194 3.5026 N.2 1 noname -0.1940 31 H1 13.0508 -18.0399 -3.0818 H 1 noname 0.0638 32 H2 12.3798 -22.0339 -4.2429 H 1 noname 0.0638 33 H3 13.1968 -18.7358 -0.7848 H 1 noname 0.0626 34 H4 12.5168 -22.7208 -1.9458 H 1 noname 0.0626 35 H5 12.9687 -20.2927 0.8823 H 1 noname 0.0567 36 H6 10.9476 -21.4617 0.2403 H 1 noname 0.1234 37 H7 12.4446 -22.3006 2.6004 H 1 noname 0.0465 38 H8 13.5516 -23.8137 -0.2146 H 1 noname 0.0626 39 H9 15.2336 -20.3376 1.4403 H 1 noname 0.0626 40 H10 9.9825 -20.5506 2.0944 H 1 noname 0.0282 41 H11 11.5985 -19.9636 2.5314 H 1 noname 0.0282 42 H12 9.6225 -23.0816 1.7444 H 1 noname 0.0282 43 H13 11.0075 -24.1756 1.9304 H 1 noname 0.0282 44 H14 15.5596 -25.0176 0.2524 H 1 noname 0.0629 45 H15 17.2486 -21.5226 1.9024 H 1 noname 0.0629 46 H16 11.4844 -21.1275 4.6925 H 1 noname 0.0267 47 H17 10.0965 -20.0375 4.5005 H 1 noname 0.0267 48 H18 11.1345 -23.6565 4.3376 H 1 noname 0.0267 49 H19 9.5124 -24.2436 3.9155 H 1 noname 0.0267 50 H20 8.6613 -21.9294 3.8365 H 1 noname 0.0266 51 H21 9.4134 -22.2535 5.4125 H 1 noname 0.0266 52 H22 19.2764 -26.8855 0.2616 H 1 noname 0.1062 53 H23 18.2284 -22.1174 3.4217 H 1 noname 0.1538 54 H24 20.3483 -22.4203 4.7007 H 1 noname 0.1014 @BOND 1 1 2 1 2 2 3 2 3 2 4 1 4 3 5 1 5 3 31 1 6 4 6 2 7 4 32 1 8 5 7 2 9 5 33 1 10 6 7 1 11 6 34 1 12 7 8 1 13 8 9 1 14 8 10 1 15 8 35 1 16 9 11 1 17 9 36 1 18 10 12 2 19 10 13 1 20 11 14 1 21 11 15 1 22 11 37 1 23 12 16 1 24 12 38 1 25 13 17 2 26 13 39 1 27 14 18 1 28 14 40 1 29 14 41 1 30 15 19 1 31 15 42 1 32 15 43 1 33 16 20 2 34 16 44 1 35 17 20 1 36 17 45 1 37 18 21 1 38 18 46 1 39 18 47 1 40 19 21 1 41 19 48 1 42 19 49 1 43 20 22 1 44 21 50 1 45 21 51 1 46 22 23 2 47 22 24 1 48 23 25 1 49 24 26 1 50 24 27 2 51 25 28 2 52 25 52 1 53 26 29 1 54 26 53 1 55 27 30 1 56 27 28 1 57 29 30 2 58 29 54 1 @SUBSTRUCTURE 1 noname 1