@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50448101 57 61 1 SMALL USER_CHARGES @ATOM 1 S1 13.1911 -24.0650 -4.8881 S 1 noname -0.0820 2 O1 13.7590 -25.4609 -4.3781 O.2 1 noname -0.1923 3 O2 12.4921 -23.8980 -6.3060 O.2 1 noname -0.1923 4 N1 14.4860 -22.9920 -5.0091 N.3 1 noname 0.0975 5 C1 12.0591 -23.4390 -3.7261 C.2 1 noname 0.0614 6 C2 15.4400 -22.8149 -4.0660 C.2 1 noname 0.0403 7 C3 11.6031 -22.1089 -3.8151 C.2 1 noname 0.1045 8 C4 11.5970 -24.2619 -2.6811 C.2 1 noname 0.0438 9 C5 16.5529 -22.0119 -4.3700 C.2 1 noname 0.0651 10 C6 15.3649 -23.3869 -2.7810 C.2 1 noname -0.0063 11 F1 12.0190 -21.3319 -4.7740 F 1 noname -0.1491 12 C7 10.6960 -21.6079 -2.8641 C.2 1 noname 0.0636 13 C8 10.6920 -23.7619 -1.7301 C.2 1 noname 0.0109 14 O3 16.6478 -21.4369 -5.6019 O.3 1 noname -0.2402 15 N2 17.5138 -21.8219 -3.4320 N.2 1 noname -0.2234 16 C9 16.3698 -23.1799 -1.8080 C.2 1 noname -0.0194 17 C10 10.2410 -22.4328 -1.8200 C.2 1 noname 0.0640 18 C11 17.7748 -20.6169 -5.9179 C.3 1 noname 0.0441 19 C12 17.4598 -22.3678 -2.1940 C.2 1 noname 0.0003 20 C13 16.2858 -23.7598 -0.5030 C.2 1 noname -0.0364 21 F2 9.4040 -21.9668 -0.9370 F 1 noname -0.1601 22 C14 16.8497 -23.1108 0.6239 C.2 1 noname -0.0283 23 C15 15.6348 -25.0008 -0.2909 C.2 1 noname -0.0319 24 C16 16.7717 -23.6787 1.9110 C.2 1 noname -0.0374 25 C17 15.5487 -25.5737 0.9890 C.2 1 noname -0.0104 26 C18 16.1157 -24.9167 2.0910 C.2 1 noname 0.0273 27 C19 17.3337 -23.0517 3.0390 C.2 1 noname -0.0238 28 N3 16.0366 -25.4576 3.3300 N.2 1 noname -0.2601 29 C20 17.2536 -23.6366 4.3240 C.2 1 noname -0.0255 30 C21 16.5685 -24.8716 4.4300 C.2 1 noname 0.0308 31 C22 17.8546 -22.9876 5.4390 C.2 1 noname -0.0384 32 N4 16.3815 -25.5095 5.5970 N.3 1 noname -0.1160 33 C23 17.6595 -21.6036 5.6610 C.2 1 noname -0.0438 34 C24 18.6785 -23.7005 6.3410 C.2 1 noname -0.0438 35 C25 18.2625 -20.9566 6.7531 C.2 1 noname -0.0562 36 C26 19.2814 -23.0545 7.4340 C.2 1 noname -0.0562 37 C27 19.0724 -21.6815 7.6411 C.2 1 noname -0.0576 38 H1 14.5610 -22.4780 -5.8280 H 1 noname 0.1507 39 H2 11.9230 -25.2258 -2.6110 H 1 noname 0.0641 40 H3 14.5519 -23.9538 -2.5460 H 1 noname 0.0648 41 H4 10.3680 -20.6429 -2.9300 H 1 noname 0.0684 42 H5 10.3640 -24.3658 -0.9751 H 1 noname 0.0653 43 H6 18.6967 -21.1948 -5.8368 H 1 noname 0.0535 44 H7 17.8197 -19.7619 -5.2409 H 1 noname 0.0535 45 H8 17.6727 -20.2539 -6.9408 H 1 noname 0.0535 46 H9 18.2297 -22.1858 -1.5500 H 1 noname 0.0846 47 H10 17.3147 -22.2078 0.5130 H 1 noname 0.0636 48 H11 15.2238 -25.5107 -1.0739 H 1 noname 0.0629 49 H12 15.0757 -26.4687 1.1140 H 1 noname 0.0645 50 H13 17.8216 -22.1617 2.9190 H 1 noname 0.0637 51 H14 16.7174 -25.1285 6.4231 H 1 noname 0.1258 52 H15 15.8975 -26.3495 5.6121 H 1 noname 0.1258 53 H16 17.0695 -21.0576 5.0311 H 1 noname 0.0629 54 H17 18.8564 -24.6965 6.2011 H 1 noname 0.0629 55 H18 18.1094 -19.9586 6.9021 H 1 noname 0.0622 56 H19 19.8744 -23.5825 8.0750 H 1 noname 0.0622 57 H20 19.5103 -21.2115 8.4331 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 38 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 39 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 40 1 19 12 17 2 20 12 41 1 21 13 17 1 22 13 42 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 43 1 29 18 44 1 30 18 45 1 31 19 46 1 32 20 22 2 33 20 23 1 34 22 24 1 35 22 47 1 36 23 25 2 37 23 48 1 38 24 26 1 39 24 27 2 40 25 26 1 41 25 49 1 42 26 28 2 43 27 29 1 44 27 50 1 45 28 30 1 46 29 31 1 47 29 30 2 48 30 32 1 49 31 33 2 50 31 34 1 51 32 51 1 52 32 52 1 53 33 35 1 54 33 53 1 55 34 36 2 56 34 54 1 57 35 37 2 58 35 55 1 59 36 37 1 60 36 56 1 61 37 57 1 @SUBSTRUCTURE 1 noname 1