@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443165 66 69 1 SMALL USER_CHARGES @ATOM 1 O1 24.8847 -2.0502 6.0698 O.2 1 noname -0.2593 2 C1 25.7917 -1.2051 5.8879 C.2 1 noname 0.1185 3 N1 26.9997 -1.5531 5.3819 N.3 1 noname -0.1265 4 C2 25.5507 0.1238 6.2429 C.2 1 noname 0.0167 5 C3 27.3286 -2.8280 5.0889 C.2 1 noname -0.0125 6 N2 26.4156 1.1469 6.1140 N.2 1 noname -0.1876 7 N3 24.4046 0.5689 6.7809 N.3 1 noname 0.0350 8 C4 27.1926 -3.3500 3.7840 C.2 1 noname -0.0153 9 C5 27.7696 -3.6650 6.1310 C.2 1 noname -0.0299 10 C6 25.7906 2.2429 6.5760 C.2 1 noname 0.0621 11 C7 24.5186 1.8830 6.9990 C.2 1 noname 0.0075 12 C8 26.7575 -2.5759 2.7270 C.2 1 noname -0.0417 13 C9 27.4885 -4.7089 3.5530 C.2 1 noname -0.0345 14 C10 28.0695 -5.0129 5.8810 C.2 1 noname -0.0462 15 C11 23.6105 2.6540 7.5081 C.1 1 noname 0.0796 16 C12 27.6285 -1.7728 2.0960 C.2 1 noname -0.0645 17 C13 25.3604 -2.6668 2.3400 C.3 1 noname -0.0270 18 C14 27.9575 -5.5539 4.5821 C.2 1 noname -0.0431 19 N4 22.8005 3.3281 7.9591 N.1 1 noname -0.1742 20 C15 27.2844 -0.9407 0.9691 C.3 1 noname -0.0293 21 C16 25.0334 -1.9928 0.9971 C.3 1 noname -0.0437 22 C17 28.2875 -6.9908 4.3191 C.3 1 noname 0.0407 23 C18 25.7744 -0.6527 0.8481 C.3 1 noname -0.0316 24 N5 28.4084 -7.2618 2.8462 N.3 1 noname -0.2895 25 C19 29.5964 -7.3998 5.0362 C.3 1 noname -0.0427 26 C20 27.1564 -7.8288 4.9592 C.3 1 noname -0.0427 27 C21 25.3253 0.3503 1.9302 C.3 1 noname -0.0596 28 C22 25.4733 -0.0536 -0.5397 C.3 1 noname -0.0596 29 C23 28.2554 -8.6768 2.4312 C.3 1 noname 0.0227 30 C24 29.6514 -6.7057 2.2492 C.3 1 noname 0.0227 31 C25 28.2853 -8.8147 0.8982 C.3 1 noname 0.0595 32 C26 29.6243 -6.8347 0.7212 C.3 1 noname 0.0595 33 O2 29.4603 -8.2047 0.3773 O.3 1 noname -0.3786 34 H1 27.6656 -0.8610 5.2549 H 1 noname 0.1375 35 H2 23.6266 0.0249 6.9830 H 1 noname 0.1552 36 H3 27.8525 -3.2979 7.0830 H 1 noname 0.0639 37 H4 26.1895 3.1820 6.6091 H 1 noname 0.0868 38 H5 27.3585 -5.0859 2.6131 H 1 noname 0.0633 39 H6 28.3644 -5.5999 6.6651 H 1 noname 0.0626 40 H7 28.5764 -1.7538 2.3931 H 1 noname 0.0579 41 H8 25.0664 -3.7148 2.2531 H 1 noname 0.0316 42 H9 24.7514 -2.2068 3.1201 H 1 noname 0.0316 43 H10 27.8193 0.0072 1.0471 H 1 noname 0.0315 44 H11 27.6264 -1.4487 0.0651 H 1 noname 0.0315 45 H12 23.9564 -1.8348 0.9251 H 1 noname 0.0275 46 H13 25.3414 -2.6598 0.1891 H 1 noname 0.0275 47 H14 29.8934 -8.3978 4.7192 H 1 noname 0.0252 48 H15 29.4514 -7.4167 6.1162 H 1 noname 0.0252 49 H16 30.3984 -6.6988 4.7972 H 1 noname 0.0252 50 H17 27.0264 -7.5598 6.0093 H 1 noname 0.0252 51 H18 27.4024 -8.8908 4.9083 H 1 noname 0.0252 52 H19 26.2194 -7.6528 4.4312 H 1 noname 0.0252 53 H20 24.2492 0.5124 1.8582 H 1 noname 0.0236 54 H21 25.8392 1.3004 1.7882 H 1 noname 0.0236 55 H22 25.5623 -0.0316 2.9222 H 1 noname 0.0236 56 H23 26.0402 0.8673 -0.6767 H 1 noname 0.0236 57 H24 24.4093 0.1663 -0.6257 H 1 noname 0.0236 58 H25 25.7542 -0.7626 -1.3177 H 1 noname 0.0236 59 H26 29.0563 -9.2837 2.8563 H 1 noname 0.0454 60 H27 27.2943 -9.0717 2.7643 H 1 noname 0.0454 61 H28 29.7613 -5.6507 2.5012 H 1 noname 0.0454 62 H29 30.5243 -7.2447 2.6192 H 1 noname 0.0454 63 H30 28.2793 -9.8697 0.6203 H 1 noname 0.0579 64 H31 27.4043 -8.3327 0.4733 H 1 noname 0.0579 65 H32 28.7973 -6.2496 0.3182 H 1 noname 0.0579 66 H33 30.5633 -6.4716 0.3013 H 1 noname 0.0579 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 34 1 6 4 6 2 7 4 7 1 8 5 8 2 9 5 9 1 10 6 10 1 11 7 11 1 12 7 35 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 36 1 17 10 11 2 18 10 37 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 38 1 24 14 18 1 25 14 39 1 26 15 19 3 27 16 20 1 28 16 40 1 29 17 21 1 30 17 41 1 31 17 42 1 32 18 22 1 33 20 23 1 34 20 43 1 35 20 44 1 36 21 23 1 37 21 45 1 38 21 46 1 39 22 24 1 40 22 25 1 41 22 26 1 42 23 27 1 43 23 28 1 44 24 29 1 45 24 30 1 46 25 47 1 47 25 48 1 48 25 49 1 49 26 50 1 50 26 51 1 51 26 52 1 52 27 53 1 53 27 54 1 54 27 55 1 55 28 56 1 56 28 57 1 57 28 58 1 58 29 31 1 59 29 59 1 60 29 60 1 61 30 32 1 62 30 61 1 63 30 62 1 64 31 33 1 65 31 63 1 66 31 64 1 67 32 33 1 68 32 65 1 69 32 66 1 @SUBSTRUCTURE 1 noname 1