@MOLECULE http://www.bindingdb.org/bind/chemsearch/marvin/MolStructure.jsp?monomerid=50443166 64 67 1 SMALL USER_CHARGES @ATOM 1 O1 14.9316 -5.0188 -2.9916 O.2 1 noname -0.2593 2 C1 15.5555 -4.0168 -3.4195 C.2 1 noname 0.1185 3 N1 16.9015 -3.9067 -3.3095 N.3 1 noname -0.1265 4 C2 14.8355 -2.9797 -4.0134 C.2 1 noname 0.0167 5 C3 17.6665 -4.8547 -2.7224 C.2 1 noname -0.0125 6 N2 15.3544 -1.8257 -4.4744 N.2 1 noname -0.1876 7 N3 13.5085 -2.9887 -4.1944 N.3 1 noname 0.0350 8 C4 17.8984 -4.8377 -1.3294 C.2 1 noname -0.0153 9 C5 18.1704 -5.9066 -3.5084 C.2 1 noname -0.0299 10 C6 14.3244 -1.1056 -4.9453 C.2 1 noname 0.0621 11 C7 13.1574 -1.8366 -4.7704 C.2 1 noname 0.0075 12 C8 17.4253 -3.8336 -0.4973 C.2 1 noname -0.0417 13 C9 18.6223 -5.8886 -0.7493 C.2 1 noname -0.0345 14 C10 18.8894 -6.9496 -2.9123 C.2 1 noname -0.0462 15 C11 11.9533 -1.4905 -5.0983 C.1 1 noname 0.0796 16 C12 17.9963 -2.6206 -0.5222 C.2 1 noname -0.0645 17 C13 16.3433 -4.1726 0.4166 C.3 1 noname -0.0270 18 C14 19.1243 -6.9566 -1.5223 C.2 1 noname -0.0430 19 N4 10.8853 -1.1885 -5.3863 N.1 1 noname -0.1742 20 C15 17.6022 -1.5315 0.3387 C.3 1 noname -0.0293 21 C16 16.0832 -3.1175 1.5037 C.3 1 noname -0.0437 22 C17 19.9643 -8.0256 -0.9023 C.3 1 noname 0.0436 23 C18 16.1881 -1.6954 0.9317 C.3 1 noname -0.0316 24 N5 21.2712 -8.1085 -1.4862 N.3 1 noname -0.1029 25 C19 20.2242 -7.8665 0.6177 C.3 1 noname -0.0425 26 C20 19.2482 -9.3836 -1.0522 C.3 1 noname -0.0425 27 C21 15.9791 -0.6704 2.0608 C.3 1 noname -0.0596 28 C22 15.1141 -1.4604 -0.1491 C.3 1 noname -0.0596 29 C23 22.1482 -7.0665 -1.5312 C.2 1 noname 0.0230 30 N6 21.7211 -5.7904 -1.3191 N.2 1 noname -0.2679 31 C24 23.5192 -7.2984 -1.7331 C.2 1 noname -0.0363 32 C25 22.5431 -4.7173 -1.2891 C.2 1 noname -0.0086 33 C26 24.4081 -6.2113 -1.6501 C.2 1 noname -0.0463 34 C27 23.9251 -4.9083 -1.4320 C.2 1 noname -0.0608 35 H1 17.3265 -3.1077 -3.6694 H 1 noname 0.1375 36 H2 12.9164 -3.7126 -3.9414 H 1 noname 0.1552 37 H3 18.0034 -5.9196 -4.5093 H 1 noname 0.0639 38 H4 14.3954 -0.1776 -5.3623 H 1 noname 0.0868 39 H5 18.7883 -5.8736 0.2556 H 1 noname 0.0633 40 H6 19.2494 -7.7046 -3.4953 H 1 noname 0.0626 41 H7 18.7572 -2.4485 -1.1382 H 1 noname 0.0579 42 H8 16.5722 -5.1045 0.9347 H 1 noname 0.0316 43 H9 15.4262 -4.3215 -0.1562 H 1 noname 0.0316 44 H10 18.3292 -1.4805 1.1498 H 1 noname 0.0315 45 H11 17.6472 -0.5985 -0.2242 H 1 noname 0.0315 46 H12 16.8312 -3.2425 2.2868 H 1 noname 0.0275 47 H13 15.0931 -3.2815 1.9308 H 1 noname 0.0275 48 H14 21.5931 -8.9925 -1.7361 H 1 noname 0.1305 49 H15 20.8692 -8.6815 0.9577 H 1 noname 0.0253 50 H16 19.2872 -7.9025 1.1758 H 1 noname 0.0253 51 H17 20.7302 -6.9205 0.8207 H 1 noname 0.0253 52 H18 18.2772 -9.3445 -0.5562 H 1 noname 0.0253 53 H19 19.8432 -10.1725 -0.5922 H 1 noname 0.0253 54 H20 19.1012 -9.6225 -2.1052 H 1 noname 0.0253 55 H21 14.9871 -0.7963 2.4999 H 1 noname 0.0236 56 H22 16.0660 0.3436 1.6658 H 1 noname 0.0236 57 H23 16.7321 -0.8174 2.8379 H 1 noname 0.0236 58 H24 15.2100 -0.4523 -0.5541 H 1 noname 0.0236 59 H25 14.1200 -1.5793 0.2849 H 1 noname 0.0236 60 H26 15.2361 -2.1774 -0.9610 H 1 noname 0.0236 61 H27 23.8771 -8.2443 -1.8911 H 1 noname 0.0656 62 H28 22.1610 -3.7813 -1.1470 H 1 noname 0.0839 63 H29 25.4151 -6.3703 -1.7290 H 1 noname 0.0624 64 H30 24.5690 -4.1162 -1.3680 H 1 noname 0.0638 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 35 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 36 1 13 8 12 1 14 8 13 1 15 9 14 2 16 9 37 1 17 10 11 2 18 10 38 1 19 11 15 1 20 12 16 2 21 12 17 1 22 13 18 2 23 13 39 1 24 14 18 1 25 14 40 1 26 15 19 3 27 16 20 1 28 16 41 1 29 17 21 1 30 17 42 1 31 17 43 1 32 18 22 1 33 20 23 1 34 20 44 1 35 20 45 1 36 21 23 1 37 21 46 1 38 21 47 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 48 1 46 25 49 1 47 25 50 1 48 25 51 1 49 26 52 1 50 26 53 1 51 26 54 1 52 27 55 1 53 27 56 1 54 27 57 1 55 28 58 1 56 28 59 1 57 28 60 1 58 29 30 2 59 29 31 1 60 30 32 1 61 31 33 2 62 31 61 1 63 32 34 2 64 32 62 1 65 33 34 1 66 33 63 1 67 34 64 1 @SUBSTRUCTURE 1 noname 1