@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=4016 66 71 1 SMALL USER_CHARGES @ATOM 1 S1 2.1319 -0.0887 1.5098 S.3 1 noname -0.0499 2 S2 2.9629 -0.4527 -0.3521 S.3 1 noname -0.0499 3 C1 0.5308 0.4872 1.1688 C.2 1 noname -0.0132 4 C2 4.5679 0.1953 -0.5031 C.2 1 noname -0.0132 5 N1 -0.5782 -0.1516 1.5979 N.3 1 noname -0.0003 6 C3 0.1757 1.6023 0.3958 C.2 1 noname 0.0379 7 N2 5.4729 0.2593 0.4979 N.3 1 noname -0.0003 8 C4 5.1239 0.6954 -1.6891 C.2 1 noname 0.0379 9 C5 -1.6513 0.4934 1.1109 C.2 1 noname -0.0614 10 C6 -0.6163 -1.3237 2.4060 C.3 1 noname -0.0532 11 C7 -1.2213 1.5834 0.3539 C.2 1 noname -0.0029 12 C8 1.0367 2.5555 -0.1941 C.2 1 noname 0.1022 13 C9 6.6139 0.7724 0.0009 C.2 1 noname -0.0614 14 C10 5.2379 -0.1586 1.8391 C.3 1 noname -0.0532 15 C11 6.4329 1.0495 -1.3550 C.2 1 noname -0.0029 16 C12 4.4798 0.8544 -2.9381 C.2 1 noname 0.1022 17 C13 -3.0194 0.2104 1.2689 C.2 1 noname -0.0404 18 C14 -2.1574 2.4325 -0.2690 C.2 1 noname -0.0321 19 O1 0.5497 3.4626 -0.9070 O.2 1 noname -0.2736 20 N3 2.3748 2.5195 0.0429 N.3 1 noname -0.1375 21 C15 7.8399 1.0485 0.6350 C.2 1 noname -0.0404 22 C16 7.4729 1.6165 -2.1180 C.2 1 noname -0.0321 23 O2 5.1298 1.3125 -3.9071 O.2 1 noname -0.2736 24 N4 3.1517 0.5885 -3.0731 N.3 1 noname -0.1375 25 C17 -3.9596 1.0535 0.6470 C.2 1 noname -0.0507 26 C18 -3.5315 2.1585 -0.1169 C.2 1 noname -0.0529 27 C19 3.3198 3.3686 -0.4449 C.2 1 noname -0.0222 28 C20 8.8850 1.6106 -0.1209 C.2 1 noname -0.0507 29 C21 8.7029 1.8936 -1.4899 C.2 1 noname -0.0529 30 C22 2.3866 0.7795 -4.1801 C.2 1 noname -0.0222 31 C23 3.2967 3.8896 -1.7569 C.2 1 noname -0.0361 32 C24 4.4148 3.6676 0.3891 C.2 1 noname -0.0361 33 C25 2.8276 0.5036 -5.4931 C.2 1 noname -0.0361 34 C26 1.0704 1.2416 -3.9830 C.2 1 noname -0.0361 35 C27 4.3447 4.7047 -2.2189 C.2 1 noname -0.0544 36 C28 5.4638 4.4818 -0.0718 C.2 1 noname -0.0544 37 C29 1.9725 0.7116 -6.5891 C.2 1 noname -0.0544 38 C30 0.2143 1.4487 -5.0781 C.2 1 noname -0.0544 39 C31 5.4276 5.0008 -1.3758 C.2 1 noname -0.0620 40 C32 0.6663 1.1857 -6.3820 C.2 1 noname -0.0620 41 H1 -1.1214 -2.1247 1.8640 H 1 noname 0.0436 42 H2 -1.1644 -1.1146 3.3261 H 1 noname 0.0436 43 H3 0.3876 -1.6596 2.6681 H 1 noname 0.0436 44 H4 4.8538 -1.1795 1.8451 H 1 noname 0.0436 45 H5 4.5088 0.5054 2.3031 H 1 noname 0.0436 46 H6 6.1499 -0.1325 2.4351 H 1 noname 0.0436 47 H7 -3.3255 -0.5905 1.8230 H 1 noname 0.0642 48 H8 -1.8574 3.2356 -0.8219 H 1 noname 0.0629 49 H9 2.6877 1.8445 0.6620 H 1 noname 0.1374 50 H10 7.9729 0.8515 1.6271 H 1 noname 0.0642 51 H11 7.3469 1.8296 -3.1070 H 1 noname 0.0629 52 H12 2.6816 0.3065 -2.2790 H 1 noname 0.1374 53 H13 -4.9577 0.8646 0.7501 H 1 noname 0.0623 54 H14 -4.2206 2.7646 -0.5629 H 1 noname 0.0622 55 H15 9.7800 1.8177 0.3241 H 1 noname 0.0623 56 H16 9.4648 2.3037 -2.0299 H 1 noname 0.0622 57 H17 2.5276 3.6617 -2.3889 H 1 noname 0.0639 58 H18 4.4578 3.2817 1.3332 H 1 noname 0.0639 59 H19 3.7706 0.1496 -5.6551 H 1 noname 0.0639 60 H20 0.7324 1.4367 -3.0389 H 1 noname 0.0639 61 H21 4.3226 5.0718 -3.1709 H 1 noname 0.0623 62 H22 6.2548 4.6889 0.5392 H 1 noname 0.0623 63 H23 2.2994 0.5146 -7.5351 H 1 noname 0.0623 64 H24 -0.7347 1.7907 -4.9250 H 1 noname 0.0623 65 H25 6.1916 5.5869 -1.7138 H 1 noname 0.0622 66 H26 0.0453 1.3358 -7.1770 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 2 4 1 4 3 5 1 5 3 6 2 6 4 7 1 7 4 8 2 8 5 9 1 9 5 10 1 10 6 11 1 11 6 12 1 12 7 13 1 13 7 14 1 14 8 15 1 15 8 16 1 16 9 17 1 17 9 11 2 18 10 41 1 19 10 42 1 20 10 43 1 21 11 18 1 22 12 19 2 23 12 20 1 24 13 21 1 25 13 15 2 26 14 44 1 27 14 45 1 28 14 46 1 29 15 22 1 30 16 23 2 31 16 24 1 32 17 25 2 33 17 47 1 34 18 26 2 35 18 48 1 36 20 27 1 37 20 49 1 38 21 28 2 39 21 50 1 40 22 29 2 41 22 51 1 42 24 30 1 43 24 52 1 44 25 26 1 45 25 53 1 46 26 54 1 47 27 31 2 48 27 32 1 49 28 29 1 50 28 55 1 51 29 56 1 52 30 33 2 53 30 34 1 54 31 35 1 55 31 57 1 56 32 36 2 57 32 58 1 58 33 37 1 59 33 59 1 60 34 38 2 61 34 60 1 62 35 39 2 63 35 61 1 64 36 39 1 65 36 62 1 66 37 40 2 67 37 63 1 68 38 40 1 69 38 64 1 70 39 65 1 71 40 66 1 @SUBSTRUCTURE 1 noname 1