@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440149 43 45 1 SMALL USER_CHARGES @ATOM 1 S1 25.5862 -5.5368 -0.2718 S.3 1 noname -0.1940 2 C1 23.9382 -5.5527 0.2671 C.2 1 noname 0.0707 3 C2 25.6121 -3.8438 0.0812 C.2 1 noname 0.0485 4 N1 23.4802 -4.3547 0.6712 N.2 1 noname -0.2166 5 C3 23.1532 -6.7246 0.2722 C.2 1 noname -0.0263 6 C4 24.3941 -3.3818 0.5732 C.2 1 noname 0.0339 7 C5 26.8180 -3.0298 -0.1327 C.3 1 noname 0.0416 8 C6 21.8153 -6.7055 0.7262 C.2 1 noname -0.0077 9 C7 23.6961 -7.9455 -0.1826 C.2 1 noname -0.0077 10 C8 24.1051 -1.9928 0.9432 C.3 1 noname 0.0447 11 C9 27.1899 -2.9858 -1.6235 C.3 1 noname -0.0512 12 C10 21.0403 -7.8784 0.7243 C.2 1 noname 0.0025 13 C11 22.9221 -9.1184 -0.1855 C.2 1 noname 0.0025 14 S2 24.2220 -0.9378 -0.5146 S.3 1 noname -0.0320 15 C12 28.4467 -2.1318 -1.8334 C.3 1 noname -0.0650 16 C13 21.5932 -9.0863 0.2683 C.2 1 noname 0.0373 17 C14 23.8390 0.6460 0.0763 C.2 1 noname 0.0777 18 F1 20.8752 -10.1742 0.2664 F 1 noname -0.1640 19 N2 23.8240 1.6939 -0.7805 N.2 1 noname -0.2615 20 N3 23.5510 0.8560 1.3833 N.2 1 noname -0.2615 21 C15 23.5279 2.9469 -0.3625 C.2 1 noname 0.0379 22 C16 23.2489 2.0880 1.8533 C.2 1 noname 0.0379 23 N4 23.5269 3.9479 -1.2524 N.3 1 noname -0.1151 24 C17 23.2269 3.1879 0.9844 C.2 1 noname -0.0235 25 N5 22.9709 2.2391 3.1543 N.3 1 noname -0.1151 26 H1 26.6639 -2.0109 0.2252 H 1 noname 0.0325 27 H2 27.6398 -3.4748 0.4292 H 1 noname 0.0325 28 H3 21.3943 -5.8375 1.0613 H 1 noname 0.0631 29 H4 24.6600 -7.9934 -0.5175 H 1 noname 0.0631 30 H5 24.8150 -1.6568 1.7002 H 1 noname 0.0451 31 H6 23.0951 -1.9258 1.3482 H 1 noname 0.0451 32 H7 27.3848 -3.9957 -1.9884 H 1 noname 0.0267 33 H8 26.3689 -2.5497 -2.1964 H 1 noname 0.0267 34 H9 20.0753 -7.8474 1.0553 H 1 noname 0.0653 35 H10 23.3291 -9.9933 -0.5185 H 1 noname 0.0653 36 H11 28.7017 -2.1167 -2.8933 H 1 noname 0.0230 37 H12 28.2607 -1.1128 -1.4934 H 1 noname 0.0230 38 H13 29.2786 -2.5567 -1.2704 H 1 noname 0.0230 39 H14 23.3178 4.8519 -0.9703 H 1 noname 0.1257 40 H15 23.7378 3.7650 -2.1803 H 1 noname 0.1257 41 H16 23.0008 4.1249 1.3194 H 1 noname 0.0689 42 H17 22.9888 1.4682 3.7423 H 1 noname 0.1257 43 H18 22.7508 3.1141 3.5083 H 1 noname 0.1257 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 26 1 13 7 27 1 14 8 12 1 15 8 28 1 16 9 13 2 17 9 29 1 18 10 14 1 19 10 30 1 20 10 31 1 21 11 15 1 22 11 32 1 23 11 33 1 24 12 16 2 25 12 34 1 26 13 16 1 27 13 35 1 28 14 17 1 29 15 36 1 30 15 37 1 31 15 38 1 32 16 18 1 33 17 19 2 34 17 20 1 35 19 21 1 36 20 22 2 37 21 23 1 38 21 24 2 39 22 25 1 40 22 24 1 41 23 39 1 42 23 40 1 43 24 41 1 44 25 42 1 45 25 43 1 @SUBSTRUCTURE 1 noname 1