@MOLECULE DB01988 62 67 1 SMALL USER_CHARGES @ATOM 1 N1 5.0281 0.5795 3.3834 N.2 1 noname -0.1796 2 N2 5.9200 0.0246 2.6230 N.2 1 noname -0.1978 3 C1 3.7178 0.8052 3.0712 C.2 1 noname 0.0258 4 C2 5.6549 -0.4092 1.3816 C.2 1 noname 0.0565 5 C3 3.2637 0.4058 1.7217 C.2 1 noname 0.0162 6 C4 3.0854 1.4169 4.2219 C.2 1 noname -0.0228 7 N3 6.6231 -1.0754 0.6722 N.3 1 noname -0.0873 8 C5 4.3300 -0.2027 0.9579 C.2 1 noname -0.0001 9 C6 1.9338 0.4886 0.9961 C.2 1 noname -0.0183 10 C7 1.7922 1.9176 4.0253 C.2 1 noname -0.0177 11 C8 3.6296 1.5614 5.5575 C.2 1 noname -0.0267 12 C9 7.4499 -0.4152 -0.3392 C.3 1 noname 0.0204 13 C10 6.8759 -2.4546 1.0443 C.3 1 noname 0.0172 14 C11 1.8686 0.2206 -0.4334 C.2 1 noname -0.0076 15 C12 0.6435 0.8217 1.5804 C.2 1 noname -0.0076 16 C13 0.9996 2.4248 5.0483 C.2 1 noname -0.0322 17 C14 2.9170 2.1334 6.6572 C.2 1 noname -0.0379 18 C15 8.9505 -0.8867 -0.3541 C.3 1 noname 0.0241 19 C16 8.3650 -2.6744 1.4478 C.3 1 noname 0.0088 20 C17 0.6764 0.2881 -1.2046 C.2 1 noname 0.0027 21 C18 -0.5758 0.9279 0.8271 C.2 1 noname 0.0027 22 C19 1.5651 2.5494 6.3832 C.2 1 noname -0.0312 23 C20 -0.3452 2.7371 4.6947 C.2 1 noname -0.0465 24 N4 9.3141 -1.6607 0.8778 N.3 1 noname -0.3110 25 C21 9.2799 -1.6946 -1.6251 C.3 1 noname 0.0155 26 N5 -0.4559 0.6504 -0.5156 N.2 1 noname -0.2486 27 C22 0.7087 3.0733 7.3895 C.2 1 noname -0.0458 28 C23 -1.1714 3.2244 5.7347 C.2 1 noname -0.0569 29 C24 10.6799 -2.1074 -1.5902 C.2 1 noname -0.0567 30 C25 -0.6515 3.3985 7.0572 C.2 1 noname -0.0568 31 C26 11.0071 -3.4581 -1.6162 C.2 1 noname -0.0632 32 C27 11.6856 -1.1497 -1.5310 C.2 1 noname -0.0632 33 C28 12.3399 -3.8511 -1.5830 C.2 1 noname -0.0629 34 C29 13.0185 -1.5427 -1.4977 C.2 1 noname -0.0629 35 C30 13.3456 -2.8934 -1.5237 C.2 1 noname -0.0680 36 H1 4.1097 -0.5451 -0.0533 H 1 noname 0.0664 37 H2 1.3783 1.9121 3.0169 H 1 noname 0.0636 38 H3 4.6456 1.2159 5.7482 H 1 noname 0.0629 39 H4 7.0088 -0.7185 -1.2887 H 1 noname 0.0451 40 H5 7.4464 0.6350 -0.0474 H 1 noname 0.0451 41 H6 6.2653 -2.6244 1.9311 H 1 noname 0.0448 42 H7 6.6915 -3.0303 0.1372 H 1 noname 0.0448 43 H8 2.7802 -0.0507 -0.9659 H 1 noname 0.0645 44 H9 0.5866 1.0037 2.6536 H 1 noname 0.0645 45 H10 3.3744 2.2450 7.6402 H 1 noname 0.0629 46 H11 9.5916 -0.0053 -0.3347 H 1 noname 0.0481 47 H12 8.4165 -2.5339 2.5275 H 1 noname 0.0441 48 H13 8.6677 -3.6242 1.0068 H 1 noname 0.0441 49 H14 0.6326 0.0725 -2.2722 H 1 noname 0.0839 50 H15 -1.5409 1.2044 1.2517 H 1 noname 0.0839 51 H16 -0.7227 2.6098 3.6802 H 1 noname 0.0629 52 H17 10.2042 -1.4981 1.3266 H 1 noname 0.1226 53 H18 8.6975 -2.6154 -1.5929 H 1 noname 0.0332 54 H19 9.1895 -1.0220 -2.4781 H 1 noname 0.0332 55 H20 1.0890 3.2234 8.3999 H 1 noname 0.0629 56 H21 -2.2116 3.4665 5.5163 H 1 noname 0.0622 57 H22 -1.3098 3.7895 7.8330 H 1 noname 0.0622 58 H23 10.2184 -4.2091 -1.6627 H 1 noname 0.0625 59 H24 11.4291 -0.0905 -1.5106 H 1 noname 0.0625 60 H25 12.5965 -4.9103 -1.6034 H 1 noname 0.0622 61 H26 13.8071 -0.7917 -1.4513 H 1 noname 0.0622 62 H27 14.3908 -3.2016 -1.4977 H 1 noname 0.0622 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 1 7 4 8 2 8 5 9 1 9 5 8 1 10 6 10 2 11 6 11 1 12 7 12 1 13 7 13 1 14 9 14 2 15 9 15 1 16 10 16 1 17 11 17 2 18 12 18 1 19 13 19 1 20 14 20 1 21 15 21 2 22 16 22 1 23 16 23 2 24 17 22 1 25 18 24 1 26 18 25 1 27 19 24 1 28 20 26 2 29 21 26 1 30 22 27 2 31 23 28 1 32 25 29 1 33 27 30 1 34 28 30 2 35 29 31 2 36 29 32 1 37 31 33 1 38 32 34 2 39 33 35 2 40 34 35 1 41 8 36 1 42 10 37 1 43 11 38 1 44 12 39 1 45 12 40 1 46 13 41 1 47 13 42 1 48 14 43 1 49 15 44 1 50 17 45 1 51 18 46 1 52 19 47 1 53 19 48 1 54 20 49 1 55 21 50 1 56 23 51 1 57 24 52 1 58 25 53 1 59 25 54 1 60 27 55 1 61 28 56 1 62 30 57 1 63 31 58 1 64 32 59 1 65 33 60 1 66 34 61 1 67 35 62 1 @SUBSTRUCTURE 1 noname 1