@MOLECULE 76965753 48 50 1 SMALL USER_CHARGES @ATOM 1 O1 -0.8664 -3.3420 1.1536 O.3 1 noname 0.0000 2 O2 -3.4827 -2.6766 0.7299 O.3 1 noname 0.0000 3 O3 -0.8703 -3.8700 -1.1149 O.2 1 noname 0.0000 4 N1 2.0326 -4.9196 2.5434 N.3 1 noname 0.0000 5 C1 0.6446 -4.4332 2.6058 C.3 1 noname 0.0000 6 C2 2.7394 -4.0759 1.5647 C.3 1 noname 0.0000 7 C3 0.3387 -4.1259 1.1468 C.3 1 noname 0.0000 8 C4 1.6311 -3.3775 0.7719 C.3 1 noname 0.0000 9 C5 2.6597 -4.7732 3.8560 C.3 1 noname 0.0000 10 C6 2.0216 -6.2956 2.0496 C.3 1 noname 0.0000 11 C7 -1.3735 -3.2476 -0.1547 C.2 1 noname 0.0000 12 C8 -2.5944 -2.3215 -0.3195 C.3 1 noname 0.0000 13 C9 -2.2929 -0.8541 -0.1077 C.2 1 noname 0.0000 14 C10 -3.3180 -2.6649 -1.6066 C.2 1 noname 0.0000 15 C11 -3.3254 -0.0381 0.4644 C.2 1 noname 0.0000 16 C12 -3.7081 -4.0206 -1.8778 C.2 1 noname 0.0000 17 C13 -1.0958 -0.2367 -0.6230 C.2 1 noname 0.0000 18 C14 -3.6155 -1.6472 -2.5837 C.2 1 noname 0.0000 19 C15 -3.1879 1.3904 0.4920 C.2 1 noname 0.0000 20 C16 -4.2962 -4.3819 -3.1328 C.2 1 noname 0.0000 21 C17 -0.9463 1.1815 -0.5989 C.2 1 noname 0.0000 22 C18 -4.2179 -1.9773 -3.8287 C.2 1 noname 0.0000 23 C19 -2.0060 1.9746 -0.0610 C.2 1 noname 0.0000 24 C20 -4.5306 -3.3474 -4.0895 C.2 1 noname 0.0000 25 H1 -0.0064 -5.2358 2.9523 H 1 noname 0.0000 26 H2 0.5992 -3.5172 3.1948 H 1 noname 0.0000 27 H3 3.3227 -4.7075 0.8947 H 1 noname 0.0000 28 H4 3.3680 -3.3197 2.0349 H 1 noname 0.0000 29 H5 0.2537 -5.0856 0.5947 H 1 noname 0.0000 30 H6 1.5551 -2.3383 1.0918 H 1 noname 0.0000 31 H7 1.8195 -3.3760 -0.3017 H 1 noname 0.0000 32 H8 3.6874 -5.1333 3.8098 H 1 noname 0.0000 33 H9 3.0436 -6.6711 1.9975 H 1 noname 0.0000 34 H10 1.4392 -6.9202 2.7269 H 1 noname 0.0000 35 H11 2.1035 -5.3547 4.5913 H 1 noname 0.0000 36 H12 2.6556 -3.7223 4.1454 H 1 noname 0.0000 37 H13 1.5740 -6.3215 1.0561 H 1 noname 0.0000 38 H14 -3.0408 -2.5368 1.5934 H 1 noname 0.0000 39 H15 -3.5641 -4.7367 -1.1659 H 1 noname 0.0000 40 H16 -4.1609 -0.4752 0.8533 H 1 noname 0.0000 41 H17 -3.3899 -0.6739 -2.3784 H 1 noname 0.0000 42 H18 -0.3511 -0.8181 -1.0074 H 1 noname 0.0000 43 H19 -4.5407 -5.3507 -3.3377 H 1 noname 0.0000 44 H20 -3.9179 1.9763 0.8975 H 1 noname 0.0000 45 H21 -4.4219 -1.2543 -4.5186 H 1 noname 0.0000 46 H22 -0.0991 1.6211 -0.9587 H 1 noname 0.0000 47 H23 -1.9164 2.9906 -0.0719 H 1 noname 0.0000 48 H24 -4.9360 -3.5956 -4.9920 H 1 noname 0.0000 @BOND 1 7 1 1 2 1 11 1 3 2 12 1 4 2 38 1 5 3 11 2 6 4 5 1 7 4 6 1 8 4 9 1 9 4 10 1 10 5 7 1 11 5 25 1 12 5 26 1 13 6 8 1 14 6 27 1 15 6 28 1 16 7 8 1 17 7 29 1 18 8 30 1 19 8 31 1 20 9 32 1 21 9 35 1 22 9 36 1 23 10 33 1 24 10 34 1 25 10 37 1 26 11 12 1 27 12 13 1 28 12 14 1 29 13 15 2 30 13 17 1 31 14 16 2 32 14 18 1 33 15 19 1 34 15 40 1 35 16 20 1 36 16 39 1 37 17 21 2 38 17 42 1 39 18 22 2 40 18 41 1 41 19 23 2 42 19 44 1 43 20 24 2 44 20 43 1 45 21 23 1 46 21 46 1 47 22 24 1 48 22 45 1 49 23 47 1 50 24 48 1 @SUBSTRUCTURE 1 noname 1