@MOLECULE 119058005 59 61 1 SMALL USER_CHARGES @ATOM 1 O1 1.9885 -0.9634 -0.3525 O.2 1 noname -0.2744 2 N1 -2.9171 -3.6971 0.9152 N.3 1 noname -0.2998 3 N2 -0.3022 -0.8239 -0.2964 N.3 1 noname -0.1309 4 C1 -1.5639 -1.0459 0.4507 C.3 1 noname 0.0274 5 C2 -2.8165 -1.5297 -0.4004 C.3 1 noname -0.0148 6 C3 -2.4129 -2.9152 2.1333 C.3 1 noname 0.0083 7 C4 -1.3972 -1.7584 1.8341 C.3 1 noname -0.0209 8 C5 -2.8836 -3.0630 -0.4301 C.3 1 noname 0.0026 9 C6 -4.3169 -4.1538 0.9328 C.3 1 noname 0.0026 10 C7 -2.9636 -1.1931 -1.8990 C.3 1 noname -0.0598 11 C8 -1.6571 -3.8793 3.0911 C.3 1 noname -0.0495 12 C9 -4.6351 -5.0775 2.1210 C.3 1 noname 0.0131 13 C10 -0.3040 0.2060 -1.2572 C.2 1 noname -0.0207 14 C11 0.9037 -1.5641 -0.1432 C.2 1 noname 0.1335 15 C12 -6.0439 -5.1296 2.5605 C.2 1 noname -0.0570 16 C13 1.2521 -2.9600 0.2702 C.3 1 noname 0.0189 17 C14 0.3381 0.0018 -2.5022 C.2 1 noname -0.0346 18 C15 -1.0534 1.4195 -1.1430 C.2 1 noname -0.0346 19 C16 0.3206 -4.1593 0.1842 C.3 1 noname -0.0571 20 C17 -6.3490 -5.9627 3.6620 C.2 1 noname -0.0637 21 C18 -7.1057 -4.4302 1.9257 C.2 1 noname -0.0637 22 C19 0.2280 0.9055 -3.5786 C.2 1 noname -0.0539 23 C20 -1.2061 2.3071 -2.2314 C.2 1 noname -0.0539 24 C21 -0.5542 2.0620 -3.4483 C.2 1 noname -0.0613 25 C22 -7.6840 -6.1714 4.0517 C.2 1 noname -0.0630 26 C23 -8.4360 -4.6397 2.3082 C.2 1 noname -0.0630 27 C24 -8.7274 -5.5198 3.3650 C.2 1 noname -0.0684 28 H1 -1.9018 -0.0882 0.8725 H 1 noname 0.0480 29 H2 -3.7559 -1.1250 0.0301 H 1 noname 0.0329 30 H3 -3.2270 -2.5247 2.7304 H 1 noname 0.0464 31 H4 -1.4447 -1.0177 2.6323 H 1 noname 0.0299 32 H5 -0.3881 -2.1704 1.8326 H 1 noname 0.0299 33 H6 -3.7568 -3.3774 -1.0018 H 1 noname 0.0434 34 H7 -1.9461 -3.3667 -0.8958 H 1 noname 0.0434 35 H8 -4.9807 -3.2897 0.9564 H 1 noname 0.0434 36 H9 -4.5499 -4.6727 0.0030 H 1 noname 0.0434 37 H10 -3.8911 -1.6219 -2.2784 H 1 noname 0.0234 38 H11 -2.9841 -0.1109 -2.0281 H 1 noname 0.0234 39 H12 -2.1194 -1.6087 -2.4493 H 1 noname 0.0234 40 H13 -1.2985 -3.3235 3.9574 H 1 noname 0.0246 41 H14 -2.3332 -4.6684 3.4201 H 1 noname 0.0246 42 H15 -0.8099 -4.3217 2.5670 H 1 noname 0.0246 43 H16 -4.2856 -6.0862 1.9008 H 1 noname 0.0329 44 H17 -4.0688 -4.7629 2.9976 H 1 noname 0.0329 45 H18 1.7296 -2.9403 1.2499 H 1 noname 0.0358 46 H19 2.1093 -3.2028 -0.3578 H 1 noname 0.0358 47 H20 0.8800 -0.8458 -2.6648 H 1 noname 0.0639 48 H21 -1.5532 1.6993 -0.2949 H 1 noname 0.0639 49 H22 0.8357 -5.0466 0.5523 H 1 noname 0.0235 50 H23 -0.5655 -3.9754 0.7917 H 1 noname 0.0235 51 H24 0.0240 -4.3154 -0.8530 H 1 noname 0.0235 52 H25 -5.6095 -6.4424 4.1868 H 1 noname 0.0625 53 H26 -6.9403 -3.7725 1.1609 H 1 noname 0.0625 54 H27 0.7072 0.7072 -4.4572 H 1 noname 0.0623 55 H28 -1.8006 3.1493 -2.1456 H 1 noname 0.0623 56 H29 -0.6721 2.6923 -4.2499 H 1 noname 0.0622 57 H30 -7.8982 -6.8098 4.8235 H 1 noname 0.0622 58 H31 -9.1913 -4.1663 1.8046 H 1 noname 0.0622 59 H32 -9.7008 -5.6904 3.6259 H 1 noname 0.0622 @BOND 1 1 14 2 2 2 6 1 3 2 8 1 4 2 9 1 5 4 3 1 6 3 13 1 7 3 14 1 8 4 5 1 9 4 7 1 10 4 28 1 11 5 8 1 12 5 10 1 13 5 29 1 14 6 7 1 15 6 11 1 16 6 30 1 17 7 31 1 18 7 32 1 19 8 33 1 20 8 34 1 21 9 12 1 22 9 35 1 23 9 36 1 24 10 37 1 25 10 38 1 26 10 39 1 27 11 40 1 28 11 41 1 29 11 42 1 30 12 15 1 31 12 43 1 32 12 44 1 33 13 17 2 34 13 18 1 35 14 16 1 36 15 20 2 37 15 21 1 38 16 19 1 39 16 45 1 40 16 46 1 41 17 22 1 42 17 47 1 43 18 23 2 44 18 48 1 45 19 49 1 46 19 50 1 47 19 51 1 48 20 25 1 49 20 52 1 50 21 26 2 51 21 53 1 52 22 24 2 53 22 54 1 54 23 24 1 55 23 55 1 56 24 56 1 57 25 27 2 58 25 57 1 59 26 27 1 60 26 58 1 61 27 59 1 @SUBSTRUCTURE 1 noname 1