@MOLECULE 71752365 47 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.7404 -0.9016 0.3183 N.3 1 noname -0.2983 2 C1 2.2486 -1.1094 0.2528 C.3 1 noname 0.0240 3 C2 1.3008 0.0412 0.0854 C.2 1 noname -0.0345 4 C3 1.5833 1.4420 -0.1004 C.2 1 noname -0.0339 5 C4 0.4993 2.3772 -0.0442 C.2 1 noname -0.0388 6 C5 5.2267 -6.6416 0.5062 C.3 1 noname 0.0234 7 C6 4.4545 -2.1969 0.1772 C.3 1 noname 0.0173 8 C7 -0.0519 -0.3708 0.2042 C.2 1 noname -0.0479 9 C8 2.8691 1.9946 -0.3262 C.2 1 noname -0.0452 10 C9 -0.8279 1.9175 0.0780 C.2 1 noname -0.0468 11 C10 4.2223 -0.1609 1.5576 C.3 1 noname -0.0126 12 C11 -1.1084 0.5467 0.1874 C.2 1 noname -0.0542 13 C12 0.7419 3.7803 -0.1107 C.2 1 noname -0.0473 14 C13 3.6933 -6.5342 0.5511 C.3 1 noname -0.0491 15 C14 5.6505 -7.4739 -0.7050 C.3 1 noname -0.0491 16 C15 5.7385 -7.2855 1.7932 C.3 1 noname -0.0491 17 C16 5.9164 -2.1210 0.0378 C.2 1 noname -0.0488 18 C17 3.1257 3.3849 -0.2669 C.2 1 noname -0.0565 19 C18 2.0531 4.2790 -0.2072 C.2 1 noname -0.0569 20 C19 5.8271 -5.4218 0.4025 C.1 1 noname -0.0828 21 C20 6.7573 -3.1645 0.1502 C.2 1 noname -0.0478 22 C21 6.3229 -4.3411 0.2945 C.1 1 noname -0.0644 23 H1 1.9999 -1.7764 -0.5841 H 1 noname 0.0481 24 H2 1.9814 -1.6423 1.1675 H 1 noname 0.0481 25 H3 4.0722 -2.7813 -0.6644 H 1 noname 0.0475 26 H4 4.2017 -2.7762 1.0675 H 1 noname 0.0475 27 H5 -0.3024 -1.3578 0.3075 H 1 noname 0.0626 28 H6 3.6680 1.3959 -0.5296 H 1 noname 0.0629 29 H7 5.2136 0.2566 1.3617 H 1 noname 0.0394 30 H8 3.5727 0.6694 1.8443 H 1 noname 0.0394 31 H9 4.2894 -0.8634 2.3883 H 1 noname 0.0394 32 H10 -1.6101 2.5630 0.0655 H 1 noname 0.0629 33 H11 -2.0737 0.2171 0.2446 H 1 noname 0.0622 34 H12 -0.0409 4.4336 -0.1326 H 1 noname 0.0629 35 H13 3.3958 -5.9405 1.4155 H 1 noname 0.0245 36 H14 3.2613 -7.5319 0.6296 H 1 noname 0.0245 37 H15 3.3358 -6.0541 -0.3598 H 1 noname 0.0245 38 H16 6.8254 -7.3589 1.7555 H 1 noname 0.0245 39 H17 5.3104 -8.2827 1.8958 H 1 noname 0.0245 40 H18 5.4450 -6.6746 2.6468 H 1 noname 0.0245 41 H19 6.7377 -7.5473 -0.7329 H 1 noname 0.0245 42 H20 5.2207 -8.4726 -0.6280 H 1 noname 0.0245 43 H21 5.2952 -6.9948 -1.6174 H 1 noname 0.0245 44 H22 6.3330 -1.2447 -0.1462 H 1 noname 0.0596 45 H23 4.0751 3.7593 -0.2650 H 1 noname 0.0622 46 H24 2.2086 5.2955 -0.2435 H 1 noname 0.0622 47 H25 7.7356 -3.0049 0.1269 H 1 noname 0.0716 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 2 23 1 6 2 24 1 7 3 4 1 8 3 8 2 9 4 5 1 10 4 9 2 11 5 10 1 12 5 13 2 13 6 14 1 14 6 15 1 15 6 16 1 16 6 20 1 17 7 17 1 18 7 25 1 19 7 26 1 20 8 12 1 21 8 27 1 22 9 18 1 23 9 28 1 24 10 12 2 25 10 32 1 26 11 29 1 27 11 30 1 28 11 31 1 29 12 33 1 30 13 19 1 31 13 34 1 32 14 35 1 33 14 36 1 34 14 37 1 35 15 41 1 36 15 42 1 37 15 43 1 38 16 38 1 39 16 39 1 40 16 40 1 41 17 21 2 42 17 44 1 43 18 19 2 44 18 45 1 45 19 46 1 46 20 22 3 47 21 22 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1