@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50447636 63 67 1 SMALL USER_CHARGES @ATOM 1 S1 9.3367 -1.2534 6.7272 S 1 noname -0.0820 2 O1 8.3237 -0.5683 5.7113 O.2 1 noname -0.1923 3 O2 9.1127 -2.7193 7.3012 O.2 1 noname -0.1923 4 N1 10.8136 -1.3283 5.9203 N.3 1 noname 0.0977 5 C1 9.6047 -0.1984 8.0822 C.2 1 noname 0.0614 6 C2 10.9875 -1.9533 4.7344 C.2 1 noname 0.0433 7 C3 10.5786 -0.5123 9.0502 C.2 1 noname 0.1045 8 C4 8.8467 0.9795 8.2182 C.2 1 noname 0.0438 9 C5 12.2104 -1.8072 4.0545 C.2 1 noname 0.0744 10 C6 9.9885 -2.7542 4.1495 C.2 1 noname 0.0050 11 F1 11.2995 -1.5902 8.9352 F 1 noname -0.1491 12 C7 10.7855 0.3436 10.1482 C.2 1 noname 0.0636 13 C8 9.0536 1.8345 9.3142 C.2 1 noname 0.0109 14 O3 13.1943 -1.0412 4.6055 O.3 1 noname -0.2392 15 N2 12.3924 -2.4311 2.8616 N.2 1 noname -0.2206 16 C9 10.2004 -3.3921 2.9096 C.2 1 noname -0.0147 17 C10 10.0215 1.5156 10.2822 C.2 1 noname 0.0640 18 C11 14.4612 -0.9372 3.9546 C.3 1 noname 0.0441 19 C12 11.4444 -3.2031 2.2777 C.2 1 noname 0.0114 20 C13 9.1975 -4.2000 2.3207 C.2 1 noname 0.0473 21 F2 10.2114 2.3066 11.3012 F 1 noname -0.1601 22 C14 9.3954 -5.5779 2.0657 C.2 1 noname 0.1038 23 C15 7.9635 -3.6400 1.9788 C.2 1 noname 0.0052 24 O4 10.4983 -6.0798 2.3868 O.2 1 noname -0.2739 25 N3 8.4064 -6.3658 1.4938 N.3 1 noname -0.1243 26 C16 6.9395 -4.4060 1.3738 C.2 1 noname -0.0302 27 C17 7.1854 -5.7878 1.1129 C.2 1 noname 0.0014 28 C18 8.6994 -7.7827 1.3278 C.3 1 noname 0.0225 29 C19 5.6905 -3.8329 1.0149 C.2 1 noname 0.0111 30 C20 6.1634 -6.5187 0.4580 C.2 1 noname -0.0224 31 C21 9.8253 -8.0657 0.3150 C.3 1 noname -0.0366 32 C22 9.0923 -8.5146 2.6318 C.3 1 noname -0.0366 33 N4 4.7615 -4.6049 0.4050 N.2 1 noname -0.2780 34 C23 5.2685 -2.4389 1.2400 C.3 1 noname 0.0360 35 C24 4.9534 -5.9057 0.1130 C.2 1 noname 0.0258 36 C25 10.4862 -9.3445 0.8300 C.3 1 noname -0.0517 37 C26 10.4412 -9.1875 2.3509 C.3 1 noname -0.0517 38 N5 3.9814 -6.5907 -0.5028 N.3 1 noname -0.1187 39 H1 11.5765 -0.8783 6.3163 H 1 noname 0.1507 40 H2 8.1417 1.2156 7.5203 H 1 noname 0.0641 41 H3 9.0985 -2.8801 4.6345 H 1 noname 0.0648 42 H4 11.4924 0.1136 10.8492 H 1 noname 0.0684 43 H5 8.4976 2.6865 9.4053 H 1 noname 0.0653 44 H6 15.1091 -0.2862 4.5416 H 1 noname 0.0535 45 H7 14.9252 -1.9221 3.8746 H 1 noname 0.0535 46 H8 14.3402 -0.5111 2.9577 H 1 noname 0.0535 47 H9 11.6443 -3.6460 1.3798 H 1 noname 0.0846 48 H10 7.8184 -2.6490 2.1648 H 1 noname 0.0638 49 H11 7.8494 -8.3476 0.9649 H 1 noname 0.0476 50 H12 6.2754 -7.4957 0.2080 H 1 noname 0.0673 51 H13 9.4202 -8.2146 -0.6868 H 1 noname 0.0283 52 H14 10.5612 -7.2627 0.2940 H 1 noname 0.0283 53 H15 8.3483 -9.2806 2.8569 H 1 noname 0.0283 54 H16 9.1733 -7.8406 3.4848 H 1 noname 0.0283 55 H17 4.3515 -2.4409 1.8300 H 1 noname 0.0296 56 H18 5.0644 -1.9719 0.2761 H 1 noname 0.0296 57 H19 6.0074 -1.8399 1.7640 H 1 noname 0.0296 58 H20 11.5111 -9.4375 0.4700 H 1 noname 0.0267 59 H21 9.8981 -10.2135 0.5310 H 1 noname 0.0267 60 H22 10.5161 -10.1524 2.8519 H 1 noname 0.0267 61 H23 11.2531 -8.5345 2.6739 H 1 noname 0.0267 62 H24 4.1044 -7.5266 -0.7197 H 1 noname 0.1257 63 H25 3.1504 -6.1447 -0.7298 H 1 noname 0.1257 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 39 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 40 1 15 9 14 1 16 9 15 1 17 10 16 2 18 10 41 1 19 12 17 2 20 12 42 1 21 13 17 1 22 13 43 1 23 14 18 1 24 15 19 2 25 16 20 1 26 16 19 1 27 17 21 1 28 18 44 1 29 18 45 1 30 18 46 1 31 19 47 1 32 20 22 1 33 20 23 2 34 22 24 2 35 22 25 1 36 23 26 1 37 23 48 1 38 25 27 1 39 25 28 1 40 26 29 1 41 26 27 2 42 27 30 1 43 28 31 1 44 28 32 1 45 28 49 1 46 29 33 2 47 29 34 1 48 30 35 2 49 30 50 1 50 31 36 1 51 31 51 1 52 31 52 1 53 32 37 1 54 32 53 1 55 32 54 1 56 33 35 1 57 34 55 1 58 34 56 1 59 34 57 1 60 35 38 1 61 36 37 1 62 36 58 1 63 36 59 1 64 37 60 1 65 37 61 1 66 38 62 1 67 38 63 1 @SUBSTRUCTURE 1 noname 1