@MOLECULE 91667939 54 58 1 SMALL USER_CHARGES @ATOM 1 O1 4.5501 2.6917 2.8237 O.3 1 noname 0.0000 2 O2 -0.2527 2.2987 3.4610 O.3 1 noname 0.0000 3 O3 1.3146 1.9285 5.1250 O.2 1 noname 0.0000 4 N1 1.4176 4.8700 -0.5596 N.3 1 noname 0.0000 5 N2 -0.2995 5.1104 2.8438 N.3 1 noname 0.0000 6 C1 0.3254 4.3357 0.4122 C.3 1 noname 0.0000 7 C2 3.0443 4.0807 1.3022 C.3 1 noname 0.0000 8 C3 2.8465 4.7649 -0.0956 C.3 1 noname 0.0000 9 C4 2.1054 2.8271 1.5522 C.3 1 noname 0.0000 10 C5 0.6790 2.9069 0.8934 C.3 1 noname 0.0000 11 C6 1.1431 6.2774 -0.9750 C.3 1 noname 0.0000 12 C7 0.1128 5.3065 1.5610 C.2 1 noname 0.0000 13 C8 4.5009 3.6742 1.7513 C.3 1 noname 0.0000 14 C9 1.4447 4.1828 -1.8716 C.3 1 noname 0.0000 15 C10 0.8463 7.3095 0.1463 C.3 1 noname 0.0000 16 C11 0.4501 6.6516 1.4189 C.2 1 noname 0.0000 17 C12 2.1736 2.5051 3.0086 C.2 1 noname 0.0000 18 C13 0.4213 7.1981 2.7055 C.2 1 noname 0.0000 19 C14 5.4073 3.0816 0.6501 C.3 1 noname 0.0000 20 C15 3.4196 2.4738 3.5490 C.2 1 noname 0.0000 21 C16 -0.0275 6.1970 3.5587 C.2 1 noname 0.0000 22 C17 1.0790 2.2263 3.9340 C.2 1 noname 0.0000 23 C18 0.7746 8.4516 3.2087 C.2 1 noname 0.0000 24 C19 -0.1269 6.3693 4.9524 C.2 1 noname 0.0000 25 C20 0.7117 8.6436 4.6057 C.2 1 noname 0.0000 26 C21 0.2739 7.6155 5.4755 C.2 1 noname 0.0000 27 C22 -1.2569 1.4775 4.0386 C.3 1 noname 0.0000 28 H1 -0.6552 4.2246 -0.0827 H 1 noname 0.0000 29 H2 2.7592 4.8689 2.0124 H 1 noname 0.0000 30 H3 3.2978 5.7570 -0.0817 H 1 noname 0.0000 31 H4 3.3640 4.1782 -0.8546 H 1 noname 0.0000 32 H5 2.5357 1.9756 1.0080 H 1 noname 0.0000 33 H6 -0.0708 2.5683 1.6084 H 1 noname 0.0000 34 H7 0.7083 2.2754 0.0054 H 1 noname 0.0000 35 H8 0.3326 6.2895 -1.7038 H 1 noname 0.0000 36 H9 1.9959 6.6356 -1.5516 H 1 noname 0.0000 37 H10 5.0132 4.5605 2.1304 H 1 noname 0.0000 38 H11 2.2323 4.6125 -2.4906 H 1 noname 0.0000 39 H12 0.4826 4.3094 -2.3680 H 1 noname 0.0000 40 H13 1.6392 3.1208 -1.7216 H 1 noname 0.0000 41 H14 0.0512 7.9806 -0.1787 H 1 noname 0.0000 42 H15 1.7145 7.9309 0.3659 H 1 noname 0.0000 43 H16 -0.6715 4.3039 3.2303 H 1 noname 0.0000 44 H17 5.4313 3.7584 -0.2040 H 1 noname 0.0000 45 H18 5.0135 2.1148 0.3366 H 1 noname 0.0000 46 H19 6.4169 2.9534 1.0405 H 1 noname 0.0000 47 H20 3.5674 2.2690 4.5143 H 1 noname 0.0000 48 H21 1.0978 9.1727 2.5750 H 1 noname 0.0000 49 H22 -0.4785 5.6112 5.5673 H 1 noname 0.0000 50 H23 1.0019 9.5278 4.9916 H 1 noname 0.0000 51 H24 0.2562 7.7642 6.4822 H 1 noname 0.0000 52 H25 -2.2110 1.6712 3.5484 H 1 noname 0.0000 53 H26 -1.3426 1.7018 5.1018 H 1 noname 0.0000 54 H27 -0.9880 0.4292 3.9089 H 1 noname 0.0000 @BOND 1 1 13 1 2 1 20 1 3 2 22 1 4 2 27 1 5 3 22 2 6 4 6 1 7 4 8 1 8 4 11 1 9 4 14 1 10 5 12 1 11 5 21 1 12 5 43 1 13 6 10 1 14 6 12 1 15 6 28 1 16 7 8 1 17 7 9 1 18 7 13 1 19 7 29 1 20 8 30 1 21 8 31 1 22 9 10 1 23 9 17 1 24 9 32 1 25 10 33 1 26 10 34 1 27 11 15 1 28 11 35 1 29 11 36 1 30 12 16 2 31 13 19 1 32 13 37 1 33 14 38 1 34 14 39 1 35 14 40 1 36 15 16 1 37 15 41 1 38 15 42 1 39 16 18 1 40 17 20 2 41 17 22 1 42 18 21 1 43 18 23 2 44 19 44 1 45 19 45 1 46 19 46 1 47 20 47 1 48 21 24 2 49 23 25 1 50 23 48 1 51 24 26 1 52 24 49 1 53 25 26 2 54 25 50 1 55 26 51 1 56 27 52 1 57 27 53 1 58 27 54 1 @SUBSTRUCTURE 1 noname 1