@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443164 68 71 1 SMALL USER_CHARGES @ATOM 1 S1 31.7920 -2.7299 0.9094 S 1 noname 0.0458 2 O1 31.6539 -2.8698 2.4864 O.2 1 noname -0.1915 3 O2 30.7630 -3.3078 -0.1564 O.2 1 noname -0.1915 4 C1 32.0179 -0.9879 0.5424 C.3 1 noname 0.0700 5 C2 33.4319 -3.3078 0.4624 C.3 1 noname 0.0700 6 C3 32.4579 -0.8288 -0.9174 C.3 1 noname 0.0154 7 C4 33.7368 -2.8988 -0.9814 C.3 1 noname 0.0154 8 N1 33.8028 -1.4227 -1.1653 N.3 1 noname -0.2916 9 C5 34.4107 -1.0187 -2.4852 C.3 1 noname 0.0406 10 C6 34.4156 0.4752 -2.6392 C.2 1 noname -0.0431 11 C7 35.8916 -1.4716 -2.5622 C.3 1 noname -0.0427 12 C8 33.6996 -1.7536 -3.6542 C.3 1 noname -0.0427 13 C9 35.0235 1.2802 -1.6482 C.2 1 noname -0.0345 14 C10 33.7925 1.1262 -3.7271 C.2 1 noname -0.0462 15 C11 34.9875 2.6903 -1.7121 C.2 1 noname -0.0153 16 C12 33.7565 2.5233 -3.8111 C.2 1 noname -0.0299 17 C13 34.3234 3.3123 -2.7960 C.2 1 noname -0.0125 18 C14 35.5874 3.4323 -0.7071 C.2 1 noname -0.0417 19 N2 34.1834 4.6523 -2.9249 N.3 1 noname -0.1265 20 C15 35.0223 3.4733 0.5118 C.2 1 noname -0.0645 21 C16 36.8133 4.1463 -1.0170 C.3 1 noname -0.0270 22 C17 33.3534 5.4054 -2.1609 C.2 1 noname 0.1185 23 C18 35.5533 4.2254 1.6229 C.3 1 noname -0.0293 24 C19 37.5442 4.7144 0.2129 C.3 1 noname -0.0437 25 O3 32.7623 4.9354 -1.1599 O.2 1 noname -0.2593 26 C20 33.1143 6.7354 -2.5199 C.2 1 noname 0.0167 27 C21 36.5502 5.3274 1.2129 C.3 1 noname -0.0316 28 N3 33.6363 7.3584 -3.5938 N.2 1 noname -0.1876 29 N4 32.3053 7.5784 -1.8598 N.3 1 noname 0.0350 30 C22 35.8092 6.5314 0.5960 C.3 1 noname -0.0596 31 C23 37.3181 5.8185 2.4560 C.3 1 noname -0.0596 32 C24 33.1362 8.6044 -3.5997 C.2 1 noname 0.0621 33 C25 32.2952 8.7495 -2.5047 C.2 1 noname 0.0075 34 C26 31.6242 9.8045 -2.1677 C.1 1 noname 0.0796 35 N5 31.0281 10.7386 -1.8666 N.1 1 noname -0.1742 36 H1 31.0759 -0.4608 0.7025 H 1 noname 0.0476 37 H2 32.7819 -0.5748 1.2025 H 1 noname 0.0476 38 H3 34.1708 -2.8678 1.1305 H 1 noname 0.0476 39 H4 33.4628 -4.3937 0.5465 H 1 noname 0.0476 40 H5 31.7138 -1.2878 -1.5703 H 1 noname 0.0443 41 H6 32.4598 0.2441 -1.1053 H 1 noname 0.0443 42 H7 34.6888 -3.3567 -1.2343 H 1 noname 0.0443 43 H8 32.9648 -3.3237 -1.6253 H 1 noname 0.0443 44 H9 36.3676 -1.0396 -3.4451 H 1 noname 0.0252 45 H10 35.9635 -2.5535 -2.6541 H 1 noname 0.0252 46 H11 36.4365 -1.1586 -1.6692 H 1 noname 0.0252 47 H12 33.8185 -2.8315 -3.5621 H 1 noname 0.0252 48 H13 34.1455 -1.4625 -4.6061 H 1 noname 0.0252 49 H14 32.6346 -1.5166 -3.6651 H 1 noname 0.0252 50 H15 35.4804 0.8273 -0.8541 H 1 noname 0.0633 51 H16 33.3405 0.5893 -4.4651 H 1 noname 0.0626 52 H17 33.2864 2.9643 -4.6020 H 1 noname 0.0639 53 H18 34.6014 5.0823 -3.6899 H 1 noname 0.1375 54 H19 34.1913 2.9544 0.6779 H 1 noname 0.0579 55 H20 36.5813 4.9713 -1.6910 H 1 noname 0.0316 56 H21 37.5043 3.4724 -1.5269 H 1 noname 0.0316 57 H22 34.7233 4.6874 2.1609 H 1 noname 0.0315 58 H23 36.0482 3.5234 2.2969 H 1 noname 0.0315 59 H24 38.2602 5.4724 -0.1090 H 1 noname 0.0275 60 H25 38.0882 3.9065 0.7050 H 1 noname 0.0275 61 H26 31.8073 7.3675 -1.0548 H 1 noname 0.1552 62 H27 36.5281 7.2885 0.2800 H 1 noname 0.0236 63 H28 35.1352 6.9685 1.3340 H 1 noname 0.0236 64 H29 35.2241 6.2185 -0.2658 H 1 noname 0.0236 65 H30 36.6181 6.2185 3.1910 H 1 noname 0.0236 66 H31 38.0211 6.6025 2.1710 H 1 noname 0.0236 67 H32 37.8711 4.9926 2.9050 H 1 noname 0.0236 68 H33 33.3401 9.3215 -4.2987 H 1 noname 0.0868 @BOND 1 1 2 2 2 1 3 2 3 1 4 1 4 1 5 1 5 4 6 1 6 4 36 1 7 4 37 1 8 5 7 1 9 5 38 1 10 5 39 1 11 6 8 1 12 6 40 1 13 6 41 1 14 7 8 1 15 7 42 1 16 7 43 1 17 8 9 1 18 9 10 1 19 9 11 1 20 9 12 1 21 10 13 2 22 10 14 1 23 11 44 1 24 11 45 1 25 11 46 1 26 12 47 1 27 12 48 1 28 12 49 1 29 13 15 1 30 13 50 1 31 14 16 2 32 14 51 1 33 15 17 2 34 15 18 1 35 16 17 1 36 16 52 1 37 17 19 1 38 18 20 2 39 18 21 1 40 19 22 1 41 19 53 1 42 20 23 1 43 20 54 1 44 21 24 1 45 21 55 1 46 21 56 1 47 22 25 2 48 22 26 1 49 23 27 1 50 23 57 1 51 23 58 1 52 24 27 1 53 24 59 1 54 24 60 1 55 26 28 2 56 26 29 1 57 27 30 1 58 27 31 1 59 28 32 1 60 29 33 1 61 29 61 1 62 30 62 1 63 30 63 1 64 30 64 1 65 31 65 1 66 31 66 1 67 31 67 1 68 32 33 2 69 32 68 1 70 33 34 1 71 34 35 3 @SUBSTRUCTURE 1 noname 1