@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50440184 51 53 1 SMALL USER_CHARGES @ATOM 1 S1 3.8188 -13.6839 0.8175 S.3 1 noname -0.1925 2 C1 4.3068 -15.2500 0.2525 C.2 1 noname 0.0710 3 C2 5.4049 -13.1228 0.4175 C.2 1 noname 0.0498 4 N1 5.5748 -15.3039 -0.1904 N.2 1 noname -0.2154 5 C3 3.4367 -16.3600 0.2576 C.2 1 noname -0.0140 6 C4 6.2109 -14.1279 -0.1114 C.2 1 noname 0.0341 7 C5 5.8079 -11.7257 0.6415 C.3 1 noname 0.0417 8 C6 3.8447 -17.6100 -0.2603 C.2 1 noname 0.0042 9 C7 2.1326 -16.2360 0.7817 C.2 1 noname -0.0364 10 C8 7.6019 -13.9548 -0.5374 C.3 1 noname 0.0447 11 C9 5.7058 -11.3616 2.1327 C.3 1 noname -0.0512 12 C10 2.9726 -18.7191 -0.2553 C.2 1 noname 0.0108 13 C11 1.2595 -17.3350 0.7917 C.2 1 noname -0.0408 14 S2 7.6759 -12.8357 -1.9504 S.3 1 noname -0.0320 15 C12 6.1228 -9.9024 2.3547 C.3 1 noname -0.0650 16 O1 3.3066 -19.9511 -0.7403 O.3 1 noname -0.2725 17 C13 1.6794 -18.5710 0.2767 C.2 1 noname -0.0154 18 C14 9.3710 -12.6706 -2.2724 C.2 1 noname 0.0777 19 C15 4.5716 -20.2230 -1.3493 C.3 1 noname 0.0765 20 N2 10.2960 -13.2746 -1.4893 N.2 1 noname -0.2615 21 N3 9.7819 -11.9195 -3.3214 N.2 1 noname -0.2615 22 C16 4.6145 -21.6951 -1.7692 C.3 1 noname 0.0671 23 C17 11.6221 -13.1465 -1.7302 C.2 1 noname 0.0379 24 C18 11.0950 -11.7584 -3.6074 C.2 1 noname 0.0379 25 O2 5.8656 -21.9830 -2.3782 O.3 1 noname -0.3938 26 N4 12.4921 -13.7645 -0.9231 N.3 1 noname -0.1151 27 C19 12.0701 -12.3734 -2.8102 C.2 1 noname -0.0235 28 N5 11.4429 -11.0043 -4.6574 N.3 1 noname -0.1151 29 H1 6.8319 -11.5596 0.3086 H 1 noname 0.0325 30 H2 5.1448 -11.0776 0.0675 H 1 noname 0.0325 31 H3 4.7827 -17.7170 -0.6473 H 1 noname 0.0657 32 H4 1.8055 -15.3458 1.1608 H 1 noname 0.0630 33 H5 8.0179 -14.9198 -0.8303 H 1 noname 0.0451 34 H6 8.1909 -13.5507 0.2877 H 1 noname 0.0451 35 H7 4.6777 -11.4895 2.4777 H 1 noname 0.0267 36 H8 6.3628 -12.0096 2.7157 H 1 noname 0.0267 37 H9 0.3184 -17.2359 1.1738 H 1 noname 0.0623 38 H10 6.0397 -9.6604 3.4148 H 1 noname 0.0230 39 H11 7.1558 -9.7624 2.0348 H 1 noname 0.0230 40 H12 5.4727 -9.2413 1.7827 H 1 noname 0.0230 41 H13 1.0403 -19.3670 0.2857 H 1 noname 0.0650 42 H14 4.7066 -19.5959 -2.2333 H 1 noname 0.0596 43 H15 5.3796 -20.0350 -0.6402 H 1 noname 0.0596 44 H16 4.4854 -22.3271 -0.8901 H 1 noname 0.0587 45 H17 3.8114 -21.8961 -2.4792 H 1 noname 0.0587 46 H18 5.9685 -22.9141 -2.6672 H 1 noname 0.2101 47 H19 13.4461 -13.6835 -1.0791 H 1 noname 0.1257 48 H20 12.1660 -14.2935 -0.1790 H 1 noname 0.1257 49 H21 13.0651 -12.2634 -3.0082 H 1 noname 0.0689 50 H22 10.7548 -10.5853 -5.1974 H 1 noname 0.1257 51 H23 12.3789 -10.8763 -4.8784 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 29 1 13 7 30 1 14 8 12 1 15 8 31 1 16 9 13 2 17 9 32 1 18 10 14 1 19 10 33 1 20 10 34 1 21 11 15 1 22 11 35 1 23 11 36 1 24 12 16 1 25 12 17 2 26 13 17 1 27 13 37 1 28 14 18 1 29 15 38 1 30 15 39 1 31 15 40 1 32 16 19 1 33 17 41 1 34 18 20 2 35 18 21 1 36 19 22 1 37 19 42 1 38 19 43 1 39 20 23 1 40 21 24 2 41 22 25 1 42 22 44 1 43 22 45 1 44 23 26 1 45 23 27 2 46 24 28 1 47 24 27 1 48 25 46 1 49 26 47 1 50 26 48 1 51 27 49 1 52 28 50 1 53 28 51 1 @SUBSTRUCTURE 1 noname 1