@MOLECULE DB00813 53 55 1 SMALL USER_CHARGES @ATOM 1 O1 -0.2122 -2.5900 -2.4693 O.2 1 noname -0.2744 2 C1 -0.9446 -1.6373 -2.1189 C.2 1 noname 0.1334 3 N1 -0.5201 -0.8561 -1.0159 N.3 1 noname -0.1310 4 C2 -1.9796 -1.5436 -3.1653 C.3 1 noname 0.0189 5 C3 0.8899 -0.7103 -0.7866 C.2 1 noname -0.0207 6 C4 -1.3803 -0.0845 -0.0978 C.3 1 noname 0.0245 7 C5 -3.2622 -0.7116 -3.1288 C.3 1 noname -0.0571 8 C6 1.4894 -0.6182 0.5308 C.2 1 noname -0.0347 9 C7 1.7831 -0.5400 -1.9252 C.2 1 noname -0.0347 10 C8 -2.8228 -0.5687 0.2868 C.3 1 noname -0.0237 11 C9 -1.1551 1.4682 -0.1696 C.3 1 noname -0.0237 12 C10 2.8861 -0.3556 0.7231 C.2 1 noname -0.0540 13 C11 3.1793 -0.3029 -1.7674 C.2 1 noname -0.0540 14 C12 -3.9720 0.4452 -0.0039 C.3 1 noname -0.0003 15 C13 -2.2239 2.0334 -1.1130 C.3 1 noname -0.0003 16 C14 3.7014 -0.2046 -0.4400 C.2 1 noname -0.0613 17 N2 -3.6200 1.7949 -0.6155 N.3 1 noname -0.3028 18 C15 -4.3894 2.1297 -1.8310 C.3 1 noname 0.0023 19 C16 -5.9321 2.1495 -1.7812 C.3 1 noname 0.0131 20 C17 -6.6658 2.4134 -3.0424 C.2 1 noname -0.0570 21 C18 -8.0878 2.4514 -2.8955 C.2 1 noname -0.0637 22 C19 -6.0529 2.6400 -4.3233 C.2 1 noname -0.0637 23 C20 -8.9232 2.7388 -4.0240 C.2 1 noname -0.0630 24 C21 -6.8788 2.9282 -5.4550 C.2 1 noname -0.0630 25 C22 -8.2990 2.9788 -5.2876 C.2 1 noname -0.0684 26 H1 -1.4185 -1.1190 -3.9978 H 1 noname 0.0358 27 H2 -2.3385 -2.5715 -3.2179 H 1 noname 0.0358 28 H3 -0.8701 -0.5088 0.7670 H 1 noname 0.0477 29 H4 -3.5464 -0.5273 -2.0928 H 1 noname 0.0235 30 H5 -3.0929 0.2394 -3.6339 H 1 noname 0.0235 31 H6 -4.0616 -1.2539 -3.6339 H 1 noname 0.0235 32 H7 0.8641 -0.7521 1.4135 H 1 noname 0.0639 33 H8 1.3893 -0.5924 -2.9402 H 1 noname 0.0639 34 H9 -3.0251 -1.4258 -0.3555 H 1 noname 0.0296 35 H10 -2.8121 -0.6899 1.3700 H 1 noname 0.0296 36 H11 -1.3569 1.8782 0.8200 H 1 noname 0.0296 37 H12 -0.1894 1.6412 -0.6446 H 1 noname 0.0296 38 H13 3.3147 -0.2732 1.7219 H 1 noname 0.0623 39 H14 3.8288 -0.1997 -2.6366 H 1 noname 0.0623 40 H15 -4.5959 -0.0360 -0.7570 H 1 noname 0.0431 41 H16 -4.3894 0.6937 0.9719 H 1 noname 0.0431 42 H17 -2.0928 3.1155 -1.1159 H 1 noname 0.0431 43 H18 -2.1427 1.4720 -2.0438 H 1 noname 0.0431 44 H19 4.7652 -0.0064 -0.3093 H 1 noname 0.0622 45 H20 -4.0920 3.1558 -2.0468 H 1 noname 0.0434 46 H21 -4.1309 1.3299 -2.5250 H 1 noname 0.0434 47 H22 -6.2326 1.1385 -1.5064 H 1 noname 0.0329 48 H23 -6.1970 2.9901 -1.1398 H 1 noname 0.0329 49 H24 -8.5362 2.2607 -1.9205 H 1 noname 0.0625 50 H25 -4.9697 2.5937 -4.4357 H 1 noname 0.0625 51 H26 -10.0080 2.7739 -3.9235 H 1 noname 0.0622 52 H27 -6.4315 3.1069 -6.4328 H 1 noname 0.0622 53 H28 -8.9253 3.2075 -6.1499 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 5 8 2 8 5 9 1 9 6 10 1 10 6 11 1 11 8 12 1 12 9 13 2 13 10 14 1 14 11 15 1 15 12 16 2 16 13 16 1 17 14 17 1 18 15 17 1 19 17 18 1 20 18 19 1 21 19 20 1 22 20 21 2 23 20 22 1 24 21 23 1 25 22 24 2 26 23 25 2 27 24 25 1 28 4 26 1 29 4 27 1 30 6 28 1 31 7 29 1 32 7 30 1 33 7 31 1 34 8 32 1 35 9 33 1 36 10 34 1 37 10 35 1 38 11 36 1 39 11 37 1 40 12 38 1 41 13 39 1 42 14 40 1 43 14 41 1 44 15 42 1 45 15 43 1 46 16 44 1 47 18 45 1 48 18 46 1 49 19 47 1 50 19 48 1 51 21 49 1 52 22 50 1 53 23 51 1 54 24 52 1 55 25 53 1 @SUBSTRUCTURE 1 noname 1