@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447618 49 52 1 SMALL USER_CHARGES @ATOM 1 S1 20.5442 -18.3869 -6.7565 S 1 noname -0.0820 2 O1 21.3842 -19.0799 -5.5975 O.2 1 noname -0.1923 3 O2 18.9571 -18.4618 -6.8344 O.2 1 noname -0.1923 4 N1 20.9252 -16.7508 -6.6395 N.3 1 noname 0.0975 5 C1 21.2211 -18.9259 -8.2625 C.2 1 noname 0.0614 6 C2 20.5471 -15.9637 -5.6074 C.2 1 noname 0.0403 7 C3 22.5831 -18.7128 -8.5494 C.2 1 noname 0.1045 8 C4 20.4071 -19.5858 -9.2024 C.2 1 noname 0.0438 9 C5 20.9070 -14.6057 -5.6153 C.2 1 noname 0.0654 10 C6 19.8051 -16.4527 -4.5153 C.2 1 noname -0.0061 11 F1 23.3491 -18.0998 -7.6933 F 1 noname -0.1491 12 C7 23.1251 -19.1568 -9.7694 C.2 1 noname 0.0636 13 C8 20.9491 -20.0288 -10.4214 C.2 1 noname 0.0109 14 O3 21.6270 -14.1116 -6.6623 O.3 1 noname -0.2402 15 N2 20.5310 -13.8116 -4.5812 N.2 1 noname -0.2234 16 C9 19.4180 -15.6146 -3.4443 C.2 1 noname -0.0194 17 C10 22.3091 -19.8148 -10.7054 C.2 1 noname 0.0640 18 C11 21.9930 -12.7315 -6.6863 C.3 1 noname 0.0441 19 C12 19.8149 -14.2615 -3.5232 C.2 1 noname 0.0005 20 C13 18.6629 -16.1116 -2.3382 C.2 1 noname -0.0318 21 F2 22.8120 -20.2247 -11.8353 F 1 noname -0.1601 22 C14 17.6968 -15.3055 -1.6891 C.2 1 noname -0.0175 23 C15 18.8579 -17.4286 -1.8591 C.2 1 noname -0.0233 24 C16 16.9428 -15.7855 -0.5950 C.2 1 noname -0.0418 25 C17 18.1188 -17.9225 -0.7730 C.2 1 noname -0.0044 26 C18 17.1657 -17.1095 -0.1410 C.2 1 noname 0.0447 27 C19 15.9587 -15.0384 0.0979 C.2 1 noname 0.0167 28 N3 16.4656 -17.6104 0.9040 N.2 1 noname -0.2456 29 N4 15.2976 -15.6064 1.1360 N.2 1 noname -0.2556 30 C20 15.5687 -13.6524 -0.2099 C.3 1 noname 0.0375 31 C21 15.5366 -16.8713 1.5440 C.2 1 noname 0.0779 32 N5 14.8585 -17.3873 2.5731 N.3 1 noname -0.0809 33 H1 21.4641 -16.3548 -7.3414 H 1 noname 0.1507 34 H2 19.4200 -19.7448 -8.9994 H 1 noname 0.0641 35 H3 19.5330 -17.4356 -4.5093 H 1 noname 0.0648 36 H4 24.1140 -18.9997 -9.9753 H 1 noname 0.0684 37 H5 20.3520 -20.5068 -11.0974 H 1 noname 0.0653 38 H6 22.6110 -12.4895 -5.8202 H 1 noname 0.0535 39 H7 21.0999 -12.1045 -6.6822 H 1 noname 0.0535 40 H8 22.5629 -12.5315 -7.5942 H 1 noname 0.0535 41 H9 19.5798 -13.6035 -2.7792 H 1 noname 0.0846 42 H10 17.5358 -14.3595 -2.0311 H 1 noname 0.0636 43 H11 19.5509 -18.0405 -2.2910 H 1 noname 0.0629 44 H12 18.2798 -18.8755 -0.4430 H 1 noname 0.0645 45 H13 16.1136 -13.2313 -1.0519 H 1 noname 0.0296 46 H14 14.5026 -13.6283 -0.4429 H 1 noname 0.0296 47 H15 15.7506 -13.0293 0.6660 H 1 noname 0.0296 48 H16 14.1915 -16.8523 3.0292 H 1 noname 0.1273 49 H17 15.0355 -18.2953 2.8611 H 1 noname 0.1273 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 33 1 7 5 7 2 8 5 8 1 9 6 9 2 10 6 10 1 11 7 11 1 12 7 12 1 13 8 13 2 14 8 34 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 35 1 19 12 17 2 20 12 36 1 21 13 17 1 22 13 37 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 38 1 29 18 39 1 30 18 40 1 31 19 41 1 32 20 22 2 33 20 23 1 34 22 24 1 35 22 42 1 36 23 25 2 37 23 43 1 38 24 26 1 39 24 27 2 40 25 26 1 41 25 44 1 42 26 28 2 43 27 29 1 44 27 30 1 45 28 31 1 46 29 31 2 47 30 45 1 48 30 46 1 49 30 47 1 50 31 32 1 51 32 48 1 52 32 49 1 @SUBSTRUCTURE 1 noname 1