@MOLECULE 71587993 59 59 1 SMALL USER_CHARGES @ATOM 1 O1 1.9843 0.5227 5.2159 O.3 1 noname -1.0265 2 O2 1.2711 -0.4820 2.8168 O.3 1 noname -0.2859 3 O3 -2.0347 -1.4548 5.8639 O.2 1 noname -0.2881 4 O4 0.7165 3.0202 5.1038 O.2 1 noname -0.2967 5 O5 -2.2129 -2.6485 3.4042 O.2 1 noname -0.2891 6 C1 -0.5027 0.3858 5.8165 C.3 1 noname 0.0380 7 C2 0.6278 0.6993 4.7775 C.3 1 noname 0.1555 8 C3 0.1339 0.2144 7.2107 C.3 1 noname -0.0425 9 C4 -1.1124 -0.8352 5.2868 C.2 1 noname 0.1379 10 C5 0.4327 -0.3782 3.8472 C.2 1 noname 0.0241 11 C6 -0.8430 -0.0493 8.3839 C.3 1 noname -0.0503 12 C7 -0.5759 -1.2193 4.1024 C.2 1 noname 0.1129 13 C8 0.5623 2.0935 4.2738 C.2 1 noname 0.1390 14 C9 -0.1069 -0.2759 9.7401 C.3 1 noname -0.0471 15 C10 0.2734 2.4525 2.8711 C.3 1 noname 0.0063 16 C11 -1.2520 2.4360 2.5928 C.3 1 noname -0.0441 17 C12 -1.0032 -2.3024 3.3339 C.2 1 noname 0.1368 18 C13 -1.6107 2.6570 1.0848 C.3 1 noname -0.0467 19 C14 -0.1715 -3.1412 2.4123 C.3 1 noname 0.0133 20 C15 -1.1903 -0.5060 10.8310 C.3 1 noname -0.0628 21 C16 0.8936 -1.4768 9.7037 C.3 1 noname -0.0628 22 C17 0.5889 -4.2828 3.1655 C.3 1 noname -0.0398 23 C18 -3.1106 2.8506 0.8125 C.3 1 noname -0.0627 24 C19 -1.1961 1.5315 0.1191 C.3 1 noname -0.0627 25 C20 1.6812 -4.9695 2.3491 C.3 1 noname -0.0623 26 C21 -0.2779 -5.4148 3.7489 C.3 1 noname -0.0623 27 H1 -1.2664 1.1671 5.8759 H 1 noname 0.0390 28 H2 0.7107 1.1155 7.4608 H 1 noname 0.0274 29 H3 0.8286 -0.6282 7.1520 H 1 noname 0.0274 30 H4 -1.5327 0.7996 8.4628 H 1 noname 0.0269 31 H5 -1.4421 -0.9378 8.1746 H 1 noname 0.0269 32 H6 0.4467 0.6333 9.9928 H 1 noname 0.0297 33 H7 0.7929 1.7598 2.2053 H 1 noname 0.0346 34 H8 0.6779 3.4484 2.6661 H 1 noname 0.0346 35 H9 -1.7006 1.5174 2.9628 H 1 noname 0.0273 36 H10 -1.6950 3.2405 3.1780 H 1 noname 0.0273 37 H11 -1.0998 3.5567 0.7455 H 1 noname 0.0297 38 H12 -0.7913 -3.5188 1.5812 H 1 noname 0.0353 39 H13 0.5534 -2.4918 1.9056 H 1 noname 0.0353 40 H14 -0.7294 -0.6329 11.8072 H 1 noname 0.0233 41 H15 -1.8791 0.3382 10.8832 H 1 noname 0.0233 42 H16 -1.7712 -1.4007 10.6012 H 1 noname 0.0233 43 H17 1.3204 -1.6602 10.6881 H 1 noname 0.0233 44 H18 0.3827 -2.3851 9.3874 H 1 noname 0.0233 45 H19 1.7257 -1.3152 9.0128 H 1 noname 0.0233 46 H20 0.6171 -0.4853 2.0881 H 1 noname 0.2177 47 H21 1.1190 -3.8031 3.9882 H 1 noname 0.0301 48 H22 -1.4956 1.7946 -0.8954 H 1 noname 0.0233 49 H23 -3.2701 2.9970 -0.2558 H 1 noname 0.0233 50 H24 -3.6570 1.9675 1.1438 H 1 noname 0.0233 51 H25 -3.4688 3.7247 1.3564 H 1 noname 0.0233 52 H26 -1.6846 0.6025 0.4128 H 1 noname 0.0233 53 H27 -0.1146 1.4009 0.1564 H 1 noname 0.0233 54 H28 2.1522 -5.7454 2.9525 H 1 noname 0.0233 55 H29 1.2412 -5.4186 1.4587 H 1 noname 0.0233 56 H30 2.4299 -4.2346 2.0533 H 1 noname 0.0233 57 H31 0.3626 -6.1437 4.2455 H 1 noname 0.0233 58 H32 -0.9817 -4.9987 4.4698 H 1 noname 0.0233 59 H33 -0.8279 -5.9028 2.9443 H 1 noname 0.0233 @BOND 1 7 1 1 2 2 10 1 3 2 46 1 4 3 9 2 5 4 13 2 6 5 17 2 7 6 7 1 8 6 8 1 9 6 9 1 10 6 27 1 11 7 10 1 12 7 13 1 13 8 11 1 14 8 28 1 15 8 29 1 16 9 12 1 17 10 12 2 18 11 14 1 19 11 30 1 20 11 31 1 21 12 17 1 22 13 15 1 23 14 20 1 24 14 21 1 25 14 32 1 26 15 16 1 27 15 33 1 28 15 34 1 29 16 18 1 30 16 35 1 31 16 36 1 32 17 19 1 33 18 23 1 34 18 24 1 35 18 37 1 36 19 22 1 37 19 38 1 38 19 39 1 39 20 40 1 40 20 41 1 41 20 42 1 42 21 43 1 43 21 44 1 44 21 45 1 45 22 25 1 46 22 26 1 47 22 47 1 48 23 49 1 49 23 50 1 50 23 51 1 51 24 48 1 52 24 52 1 53 24 53 1 54 25 54 1 55 25 55 1 56 25 56 1 57 26 57 1 58 26 58 1 59 26 59 1 @SUBSTRUCTURE 1 noname 1