@MOLECULE 57458893 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 1.6106 5.6872 -0.1076 O.2 1 noname -0.2945 2 O2 1.4454 -1.2351 4.3589 O.3 1 noname -0.2255 3 O3 0.3166 -0.1868 5.6106 O.2 1 noname -0.2566 4 N1 -2.4674 -0.3997 -0.5412 N.3 1 noname -0.3017 5 N2 0.2229 1.8150 0.6647 N.3 1 noname -0.0331 6 N3 1.2977 -0.1452 4.9838 N.2 1 noname -0.2070 7 C1 -1.9702 0.7451 0.2621 C.3 1 noname 0.0254 8 C2 -2.7467 2.0796 0.0880 C.3 1 noname -0.0359 9 C3 -0.4747 0.8458 -0.0999 C.3 1 noname -0.0452 10 C4 -4.1542 1.9053 -0.5293 C.3 1 noname -0.0505 11 C5 -3.1074 -0.1224 -1.8620 C.3 1 noname -0.0017 12 C6 -4.1575 1.0217 -1.8027 C.3 1 noname -0.0403 13 C7 0.6523 1.7185 1.9272 C.2 1 noname -0.0704 14 C8 0.4399 3.0506 0.1727 C.2 1 noname -0.0572 15 C9 -3.3669 -1.2135 0.2749 C.3 1 noname -0.0130 16 C10 1.1145 3.0010 2.3128 C.2 1 noname -0.0189 17 C11 0.9632 3.8364 1.1979 C.2 1 noname -0.0074 18 C12 0.6875 0.6062 2.8367 C.2 1 noname 0.0068 19 C13 0.1736 3.4891 -1.1942 C.3 1 noname 0.0163 20 C14 1.6386 3.2471 3.6207 C.2 1 noname -0.0192 21 C15 1.2704 5.2595 1.0167 C.2 1 noname 0.0708 22 C16 1.2273 0.8396 4.1304 C.2 1 noname 0.0293 23 C17 1.6959 2.1399 4.5131 C.2 1 noname -0.0012 24 C18 1.1831 6.1321 2.0950 C.2 1 noname -0.0036 25 C19 1.4742 7.4804 1.9233 C.2 1 noname -0.0074 26 C20 0.8049 5.6565 3.3452 C.2 1 noname -0.0142 27 C21 1.3870 8.3531 3.0017 C.2 1 noname -0.0292 28 C22 1.8525 7.9561 0.6732 C.2 1 noname -0.0379 29 C23 0.7176 6.5292 4.4236 C.2 1 noname -0.0426 30 C24 1.0087 7.8775 4.2518 C.2 1 noname -0.0287 31 C25 1.6780 9.7014 2.8300 C.2 1 noname -0.0461 32 C26 2.1436 9.3043 0.5015 C.2 1 noname -0.0556 33 C27 2.0563 10.1770 1.5799 C.2 1 noname -0.0567 34 H1 -2.0722 0.4865 1.3201 H 1 noname 0.0483 35 H2 -2.8325 2.5785 1.0533 H 1 noname 0.0283 36 H3 -2.1735 2.6763 -0.6215 H 1 noname 0.0283 37 H4 -0.3722 1.0769 -1.1602 H 1 noname 0.0489 38 H5 -0.0711 -0.1441 0.1131 H 1 noname 0.0489 39 H6 -4.8259 1.4748 0.2134 H 1 noname 0.0267 40 H7 -4.5850 2.8812 -0.7533 H 1 noname 0.0267 41 H8 -3.5806 -1.0310 -2.2343 H 1 noname 0.0430 42 H9 -2.3209 0.2555 -2.5152 H 1 noname 0.0430 43 H10 -5.1543 0.6082 -1.9555 H 1 noname 0.0279 44 H11 -3.9400 1.6567 -2.6615 H 1 noname 0.0279 45 H12 -3.7321 -2.0542 -0.3150 H 1 noname 0.0394 46 H13 -4.2105 -0.6057 0.6021 H 1 noname 0.0394 47 H14 -2.8289 -1.5874 1.1460 H 1 noname 0.0394 48 H15 0.3391 -0.3130 2.5648 H 1 noname 0.0676 49 H16 -0.5460 4.3076 -1.1795 H 1 noname 0.0293 50 H17 -0.2334 2.6577 -1.7697 H 1 noname 0.0293 51 H18 1.1015 3.8294 -1.6539 H 1 noname 0.0293 52 H19 1.9571 4.1746 3.9012 H 1 noname 0.0630 53 H20 2.0799 2.2746 5.4484 H 1 noname 0.0656 54 H21 0.5913 4.6671 3.4712 H 1 noname 0.0630 55 H22 1.9165 7.3157 -0.1181 H 1 noname 0.0629 56 H23 0.4400 6.1802 5.3409 H 1 noname 0.0623 57 H24 0.9447 8.5179 5.0432 H 1 noname 0.0629 58 H25 1.6140 10.3418 3.6213 H 1 noname 0.0629 59 H26 2.4212 9.6534 -0.4159 H 1 noname 0.0622 60 H27 2.2699 11.1664 1.4539 H 1 noname 0.0622 61 H28 1.4983 -1.9745 4.9998 H 1 noname 0.2597 62 H29 2.0265 -0.0117 5.5542 H 1 noname 0.2774 @BOND 1 1 21 2 2 2 6 1 3 2 61 1 4 3 6 2 5 4 7 1 6 4 11 1 7 4 15 1 8 5 9 1 9 5 13 1 10 5 14 1 11 6 22 1 12 6 62 1 13 7 8 1 14 7 9 1 15 7 34 1 16 8 10 1 17 8 35 1 18 8 36 1 19 9 37 1 20 9 38 1 21 10 12 1 22 10 39 1 23 10 40 1 24 11 12 1 25 11 41 1 26 11 42 1 27 12 43 1 28 12 44 1 29 13 16 2 30 13 18 1 31 14 17 2 32 14 19 1 33 15 45 1 34 15 46 1 35 15 47 1 36 16 17 1 37 16 20 1 38 17 21 1 39 18 22 2 40 18 48 1 41 19 49 1 42 19 50 1 43 19 51 1 44 20 23 2 45 20 52 1 46 21 24 1 47 22 23 1 48 23 53 1 49 24 25 1 50 24 26 2 51 25 27 1 52 25 28 2 53 26 29 1 54 26 54 1 55 27 30 1 56 27 31 2 57 28 32 1 58 28 55 1 59 29 30 2 60 29 56 1 61 30 57 1 62 31 33 1 63 31 58 1 64 32 33 2 65 32 59 1 66 33 60 1 @SUBSTRUCTURE 1 noname 1