@MOLECULE 76965893 42 45 1 SMALL USER_CHARGES @ATOM 1 N1 5.5475 -1.3979 -0.6543 N.3 1 noname -0.3162 2 C1 1.8237 -0.6317 -1.3392 C.3 1 noname 0.0389 3 C2 -0.1528 -2.4340 -0.9183 C.3 1 noname 0.0451 4 C3 0.5247 -0.2777 -2.1926 C.3 1 noname -0.0349 5 C4 -0.6458 -1.3387 -1.9507 C.3 1 noname -0.0408 6 C5 2.1354 -2.0505 -1.8325 C.2 1 noname -0.0457 7 C6 1.2648 -0.6450 0.0882 C.2 1 noname -0.0457 8 C7 1.0686 -3.0154 -1.6043 C.2 1 noname -0.0444 9 C8 0.1901 -1.6114 0.3080 C.2 1 noname -0.0444 10 C9 2.9044 0.4709 -1.6566 C.2 1 noname -0.0727 11 C10 3.2491 -2.4328 -2.6661 C.2 1 noname -0.0527 12 C11 1.5436 0.3211 1.1198 C.2 1 noname -0.0527 13 C12 1.0924 -4.3177 -2.2010 C.2 1 noname -0.0564 14 C13 -0.6031 -1.5910 1.4965 C.2 1 noname -0.0564 15 C14 4.0986 0.4190 -1.0733 C.2 1 noname -0.0731 16 C15 0.7348 0.3580 2.2779 C.2 1 noname -0.0628 17 C16 3.2486 -3.7057 -3.2843 C.2 1 noname -0.0628 18 C17 2.1833 -4.6350 -3.0565 C.2 1 noname -0.0609 19 C18 -0.3317 -0.5844 2.4622 C.2 1 noname -0.0609 20 C19 4.4019 -0.6371 -0.1580 C.3 1 noname 0.0133 21 C20 5.8577 -2.4776 0.2814 C.3 1 noname -0.0161 22 H1 -0.9459 -3.1828 -0.7328 H 1 noname 0.0402 23 H2 0.1735 0.7185 -1.9235 H 1 noname 0.0282 24 H3 0.7649 -0.2440 -3.2553 H 1 noname 0.0282 25 H4 -1.5212 -0.8286 -1.5488 H 1 noname 0.0277 26 H5 -0.9681 -1.7356 -2.9133 H 1 noname 0.0277 27 H6 2.6944 1.2020 -2.2902 H 1 noname 0.0585 28 H7 2.3199 0.9743 1.0149 H 1 noname 0.0626 29 H8 4.0295 -1.7917 -2.8086 H 1 noname 0.0626 30 H9 -1.3418 -2.2781 1.6470 H 1 noname 0.0625 31 H10 0.3517 -4.9947 -2.0183 H 1 noname 0.0625 32 H11 4.7774 1.1115 -1.2727 H 1 noname 0.0586 33 H12 0.9114 1.0640 2.9926 H 1 noname 0.0622 34 H13 4.0184 -3.9651 -3.9012 H 1 noname 0.0622 35 H14 2.2074 -5.5444 -3.5178 H 1 noname 0.0622 36 H15 -0.9065 -0.5306 3.3032 H 1 noname 0.0622 37 H16 3.5395 -1.2973 -0.0663 H 1 noname 0.0472 38 H17 4.6416 -0.2145 0.8177 H 1 noname 0.0472 39 H18 6.3561 -0.7789 -0.7403 H 1 noname 0.1222 40 H19 6.7117 -3.0448 -0.0885 H 1 noname 0.0391 41 H20 4.9952 -3.1378 0.3732 H 1 noname 0.0391 42 H21 6.0973 -2.0551 1.2572 H 1 noname 0.0391 @BOND 1 1 20 1 2 1 21 1 3 1 39 1 4 2 4 1 5 2 6 1 6 2 7 1 7 2 10 1 8 3 5 1 9 3 8 1 10 3 9 1 11 3 22 1 12 4 5 1 13 4 23 1 14 4 24 1 15 5 25 1 16 5 26 1 17 6 8 1 18 6 11 2 19 7 9 1 20 7 12 2 21 8 13 2 22 9 14 2 23 10 15 2 24 10 27 1 25 11 17 1 26 11 29 1 27 12 16 1 28 12 28 1 29 13 18 1 30 13 31 1 31 14 19 1 32 14 30 1 33 15 20 1 34 15 32 1 35 16 19 2 36 16 33 1 37 17 18 2 38 17 34 1 39 18 35 1 40 19 36 1 41 20 37 1 42 20 38 1 43 21 40 1 44 21 41 1 45 21 42 1 @SUBSTRUCTURE 1 noname 1