@MOLECULE 52 54 1 SMALL USER_CHARGES @ATOM 1 C1 0.4205 -5.3083 6.1437 C.3 1 noname 0.0048 2 C2 0.8069 -4.1764 5.2645 C.2 1 noname -0.0340 3 C3 1.9398 -4.2735 4.4149 C.2 1 noname -0.0212 4 C4 2.2363 -3.1882 3.5640 C.2 1 noname -0.0131 5 C5 1.5012 -1.9845 3.5782 C.2 1 noname -0.0246 6 C6 0.4140 -1.8787 4.4642 C.2 1 noname -0.0383 7 C7 0.0614 -2.9687 5.2838 C.2 1 noname -0.0524 8 N1 1.9063 -0.9208 2.8211 N.3 1 noname -0.1400 9 C8 2.4636 -1.0095 1.5767 C.2 1 noname 0.0849 10 O1 2.2971 -2.0184 0.8486 O.2 1 noname -0.2775 11 C9 3.3640 -0.0183 1.1451 C.2 1 noname -0.0139 12 C10 4.7052 -0.3801 0.8645 C.2 1 noname -0.0206 13 C11 5.6991 0.5647 0.4845 C.2 1 noname -0.0185 14 C12 5.2488 1.9112 0.3762 C.2 1 noname -0.0457 15 C13 3.9214 2.2893 0.6461 C.2 1 noname -0.0488 16 C14 2.9776 1.3294 1.0372 C.2 1 noname -0.0432 17 N2 7.0386 0.1893 0.2411 N.3 1 noname -0.1383 18 C15 7.4593 -1.2035 0.2538 C.3 1 noname -0.0087 19 C16 8.0557 1.1899 -0.0330 C.3 1 noname -0.0087 20 N3 2.7628 -5.3776 4.3727 N.3 1 noname -0.1392 21 C17 4.1397 -5.3209 4.3539 C.2 1 noname 0.0815 22 O2 4.7002 -4.2360 4.6567 O.2 1 noname -0.2779 23 C18 4.9680 -6.4169 3.9701 C.2 1 noname -0.0233 24 C19 6.3071 -6.1827 3.5562 C.2 1 noname -0.0020 25 C20 7.1369 -7.2325 3.1272 C.2 1 noname -0.0165 26 C21 6.6551 -8.5515 3.1232 C.2 1 noname 0.0195 27 C22 5.3335 -8.8084 3.5353 C.2 1 noname -0.0165 28 C23 4.4964 -7.7527 3.9494 C.2 1 noname -0.0020 29 O3 7.4738 -9.5568 2.7253 O.3 1 noname -0.2835 30 H1 0.5225 -5.0094 7.1869 H 1 noname 0.0280 31 H2 -0.6147 -5.5858 5.9448 H 1 noname 0.0280 32 H3 1.0698 -6.1609 5.9448 H 1 noname 0.0280 33 H4 3.0683 -3.2836 2.8663 H 1 noname 0.0656 34 H5 -0.1559 -0.9509 4.5158 H 1 noname 0.0639 35 H6 -0.8016 -2.8763 5.9432 H 1 noname 0.0626 36 H7 1.7845 0.0026 3.2116 H 1 noname 0.1374 37 H8 4.9843 -1.4307 0.9445 H 1 noname 0.0647 38 H9 5.9516 2.6873 0.0732 H 1 noname 0.0639 39 H10 3.6220 3.3331 0.5516 H 1 noname 0.0623 40 H11 1.9524 1.6284 1.2555 H 1 noname 0.0630 41 H12 7.5617 -1.5426 1.2846 H 1 noname 0.0398 42 H13 6.7137 -1.8129 -0.2568 H 1 noname 0.0398 43 H14 8.4176 -1.2982 -0.2568 H 1 noname 0.0398 44 H15 8.4483 1.5761 0.9077 H 1 noname 0.0398 45 H16 8.8652 0.7378 -0.6061 H 1 noname 0.0398 46 H17 7.6168 2.0066 -0.6061 H 1 noname 0.0398 47 H18 2.3279 -6.2890 4.3545 H 1 noname 0.1374 48 H19 6.7090 -5.1696 3.5682 H 1 noname 0.0631 49 H20 8.1546 -7.0236 2.7973 H 1 noname 0.0650 50 H21 4.9560 -9.8309 3.5338 H 1 noname 0.0650 51 H22 3.4738 -7.9715 4.2568 H 1 noname 0.0631 52 H23 7.8347 -9.9999 3.4966 H 1 noname 0.2181 @BOND 1 1 2 1 2 2 3 2 3 3 4 1 4 4 5 2 5 5 6 1 6 6 7 2 7 2 7 1 8 5 8 1 9 8 9 1 10 9 10 2 11 9 11 1 12 11 12 2 13 12 13 1 14 13 14 2 15 14 15 1 16 15 16 2 17 11 16 1 18 13 17 1 19 17 18 1 20 17 19 1 21 3 20 1 22 20 21 1 23 21 22 2 24 21 23 1 25 23 24 2 26 24 25 1 27 25 26 2 28 26 27 1 29 27 28 2 30 23 28 1 31 26 29 1 32 1 30 1 33 1 31 1 34 1 32 1 35 4 33 1 36 6 34 1 37 7 35 1 38 8 36 1 39 12 37 1 40 14 38 1 41 15 39 1 42 16 40 1 43 18 41 1 44 18 42 1 45 18 43 1 46 19 44 1 47 19 45 1 48 19 46 1 49 20 47 1 50 24 48 1 51 25 49 1 52 27 50 1 53 28 51 1 54 29 52 1 @SUBSTRUCTURE 1 noname 1