@MOLECULE 119057563 56 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.9628 -1.2508 -0.7136 O.2 1 noname -0.2744 2 N1 -2.9905 -3.7463 0.7422 N.3 1 noname -0.3025 3 N2 -0.2963 -1.0165 -0.4487 N.3 1 noname -0.1310 4 C1 -1.5437 -1.2227 0.3171 C.3 1 noname 0.0245 5 C2 -1.4883 -1.8714 1.7498 C.3 1 noname -0.0237 6 C3 -2.7442 -1.6244 -0.5910 C.3 1 noname -0.0237 7 C4 -2.4545 -3.0652 1.9777 C.3 1 noname -0.0003 8 C5 -2.9182 -3.1446 -0.6068 C.3 1 noname -0.0003 9 C6 -2.8052 -5.1938 0.5810 C.3 1 noname 0.0048 10 C7 -3.1966 -6.0479 1.7905 C.3 1 noname 0.0189 11 C8 -0.3310 0.0201 -1.4271 C.2 1 noname -0.0207 12 C9 0.8774 -1.7935 -0.4086 C.2 1 noname 0.1334 13 C10 -2.9109 -7.4826 1.5645 C.2 1 noname -0.0554 14 C11 -4.6819 -5.8138 2.1429 C.3 1 noname -0.0572 15 C12 1.2020 -3.2325 -0.2193 C.3 1 noname 0.0189 16 C13 -1.0120 1.2465 -1.2181 C.2 1 noname -0.0347 17 C14 0.2723 -0.1598 -2.7076 C.2 1 noname -0.0347 18 C15 -2.0089 -8.1661 2.4200 C.2 1 noname -0.0621 19 C16 -3.5547 -8.1943 0.5197 C.2 1 noname -0.0621 20 C17 0.2670 -4.3159 0.2871 C.3 1 noname -0.0571 21 C18 -1.1562 2.1877 -2.2477 C.2 1 noname -0.0540 22 C19 0.1544 0.7835 -3.7343 C.2 1 noname -0.0540 23 C20 -1.7776 -9.5441 2.2413 C.2 1 noname -0.0625 24 C21 -3.3234 -9.5665 0.3473 C.2 1 noname -0.0625 25 C22 -0.5861 1.9543 -3.5087 C.2 1 noname -0.0613 26 C23 -2.4368 -10.2346 1.2087 C.2 1 noname -0.0676 27 H1 -1.8638 -0.1938 0.4813 H 1 noname 0.0477 28 H2 -1.6734 -1.1053 2.5028 H 1 noname 0.0296 29 H3 -3.6553 -1.1582 -0.2159 H 1 noname 0.0296 30 H4 -2.6144 -1.2370 -1.6016 H 1 noname 0.0296 31 H5 -0.4479 -2.1519 1.9139 H 1 noname 0.0296 32 H6 -3.2859 -2.7450 2.6057 H 1 noname 0.0431 33 H7 -3.8167 -3.4017 -1.1678 H 1 noname 0.0431 34 H8 -2.0429 -3.5789 -1.0897 H 1 noname 0.0431 35 H9 -1.9148 -3.8027 2.5719 H 1 noname 0.0431 36 H10 -3.3536 -5.5347 -0.2972 H 1 noname 0.0436 37 H11 -1.7492 -5.3765 0.3825 H 1 noname 0.0436 38 H12 -2.5829 -5.6952 2.6171 H 1 noname 0.0362 39 H13 -4.9517 -6.4250 3.0041 H 1 noname 0.0237 40 H14 -5.3050 -6.0895 1.2921 H 1 noname 0.0237 41 H15 -4.8373 -4.7615 2.3812 H 1 noname 0.0237 42 H16 1.7462 -3.5997 -1.0894 H 1 noname 0.0358 43 H17 2.0158 -3.1998 0.5051 H 1 noname 0.0358 44 H18 -1.4283 1.4446 -0.3091 H 1 noname 0.0639 45 H19 0.8108 -1.0022 -2.9376 H 1 noname 0.0639 46 H20 -1.5227 -7.6758 3.1802 H 1 noname 0.0625 47 H21 -4.2055 -7.7136 -0.1091 H 1 noname 0.0625 48 H22 0.7961 -5.2684 0.3154 H 1 noname 0.0235 49 H23 -0.5909 -4.3966 -0.3805 H 1 noname 0.0235 50 H24 -0.0757 -4.0606 1.2898 H 1 noname 0.0235 51 H25 -1.6890 3.0427 -2.0801 H 1 noname 0.0623 52 H26 0.5911 0.6130 -4.6469 H 1 noname 0.0623 53 H27 -1.1325 -10.0308 2.8680 H 1 noname 0.0622 54 H28 -3.8087 -10.0597 -0.4048 H 1 noname 0.0622 55 H29 -0.7064 2.6280 -4.2606 H 1 noname 0.0622 56 H30 -2.2705 -11.2341 1.0795 H 1 noname 0.0622 @BOND 1 1 12 2 2 2 7 1 3 2 8 1 4 2 9 1 5 3 4 1 6 3 11 1 7 3 12 1 8 4 5 1 9 4 6 1 10 4 27 1 11 5 7 1 12 5 28 1 13 5 31 1 14 6 8 1 15 6 29 1 16 6 30 1 17 7 32 1 18 7 35 1 19 8 33 1 20 8 34 1 21 9 10 1 22 9 36 1 23 9 37 1 24 10 13 1 25 10 14 1 26 10 38 1 27 11 16 2 28 11 17 1 29 12 15 1 30 13 18 2 31 13 19 1 32 14 39 1 33 14 40 1 34 14 41 1 35 15 20 1 36 15 42 1 37 15 43 1 38 16 21 1 39 16 44 1 40 17 22 2 41 17 45 1 42 18 23 1 43 18 46 1 44 19 24 2 45 19 47 1 46 20 48 1 47 20 49 1 48 20 50 1 49 21 25 2 50 21 51 1 51 22 25 1 52 22 52 1 53 23 26 2 54 23 53 1 55 24 26 1 56 24 54 1 57 25 55 1 58 26 56 1 @SUBSTRUCTURE 1 noname 1