@MOLECULE 121225699 66 65 1 SMALL USER_CHARGES @ATOM 1 O1 -1.7669 0.8541 -0.3193 O.3 1 noname -0.2071 2 O2 -0.1757 2.3308 0.2807 O.2 1 noname -0.2542 3 C1 -5.3065 1.8116 0.4593 C.3 1 noname -0.0417 4 C2 5.4058 -0.8362 0.5514 C.3 1 noname -0.0533 5 C3 6.7613 -0.2296 0.9195 C.3 1 noname -0.0533 6 C4 4.3297 0.2502 0.6038 C.3 1 noname -0.0533 7 C5 7.8373 -1.3160 0.8671 C.3 1 noname -0.0533 8 C6 2.9742 -0.3565 0.2357 C.3 1 noname -0.0528 9 C7 -5.1896 3.2938 0.0984 C.3 1 noname -0.0471 10 C8 -4.1668 1.0342 -0.2021 C.3 1 noname -0.0264 11 C9 9.1929 -0.7093 1.2352 C.3 1 noname -0.0533 12 C10 1.8981 0.7299 0.2881 C.3 1 noname -0.0439 13 C11 10.2689 -1.7957 1.1828 C.3 1 noname -0.0535 14 C12 -6.3293 4.0713 0.7598 C.3 1 noname -0.0345 15 C13 -6.6486 1.2702 -0.0372 C.3 1 noname -0.0624 16 C14 -2.8247 1.5756 0.2945 C.3 1 noname 0.0566 17 C15 0.5426 0.1233 -0.0799 C.3 1 noname 0.0337 18 C16 11.6244 -1.1891 1.5509 C.3 1 noname -0.0561 19 C17 -0.4842 1.1600 -0.0300 C.2 1 noname 0.1399 20 C18 -6.2200 5.4566 0.4224 C.2 1 noname -0.0839 21 C19 12.7005 -2.2755 1.4985 C.3 1 noname -0.0654 22 C20 -7.1104 6.3271 0.8897 C.2 1 noname -0.0822 23 C21 -7.0011 7.7124 0.5523 C.3 1 noname -0.0442 24 C22 -8.1770 5.8777 1.7295 C.3 1 noname -0.0442 25 H1 -5.2457 1.6953 1.5414 H 1 noname 0.0301 26 H2 5.1578 -1.6276 1.2588 H 1 noname 0.0266 27 H3 5.4546 -1.2510 -0.4554 H 1 noname 0.0266 28 H4 6.7124 0.1852 1.9263 H 1 noname 0.0266 29 H5 7.0093 0.5618 0.2122 H 1 noname 0.0266 30 H6 4.2808 0.6649 1.6106 H 1 noname 0.0266 31 H7 4.5777 1.0416 -0.1035 H 1 noname 0.0266 32 H8 7.5894 -2.1074 1.5745 H 1 noname 0.0266 33 H9 7.8862 -1.7308 -0.1397 H 1 noname 0.0266 34 H10 2.7262 -1.1479 0.9431 H 1 noname 0.0267 35 H11 3.0231 -0.7712 -0.7711 H 1 noname 0.0267 36 H12 -5.2504 3.4102 -0.9837 H 1 noname 0.0272 37 H13 -4.2335 3.6796 0.4521 H 1 noname 0.0272 38 H14 -4.2501 -0.0218 0.0551 H 1 noname 0.0293 39 H15 -4.2276 1.1505 -1.2841 H 1 noname 0.0293 40 H16 9.1440 -0.2946 2.2420 H 1 noname 0.0266 41 H17 9.4408 0.0820 0.5279 H 1 noname 0.0266 42 H18 1.8492 1.1447 1.2949 H 1 noname 0.0272 43 H19 2.1461 1.5213 -0.4192 H 1 noname 0.0272 44 H20 10.0209 -2.5871 1.8902 H 1 noname 0.0266 45 H21 10.3178 -2.2105 0.1760 H 1 noname 0.0266 46 H22 -7.2855 3.6855 0.4060 H 1 noname 0.0310 47 H23 -6.2685 3.9549 1.8418 H 1 noname 0.0310 48 H24 -6.7319 0.2142 0.2199 H 1 noname 0.0233 49 H25 -7.4606 1.8240 0.4339 H 1 noname 0.0233 50 H26 -6.7094 1.3865 -1.1193 H 1 noname 0.0233 51 H27 -2.7639 1.4593 1.3766 H 1 noname 0.0573 52 H28 -2.7414 2.6316 0.0373 H 1 noname 0.0573 53 H29 0.2946 -0.6681 0.6274 H 1 noname 0.0372 54 H30 0.5915 -0.2915 -1.0868 H 1 noname 0.0372 55 H31 11.5756 -0.7743 2.5577 H 1 noname 0.0264 56 H32 11.8724 -0.3977 0.8436 H 1 noname 0.0264 57 H33 -5.4816 5.7677 -0.1590 H 1 noname 0.0575 58 H34 13.6662 -1.8433 1.7607 H 1 noname 0.0230 59 H35 12.4525 -3.0669 2.2059 H 1 noname 0.0230 60 H36 12.7494 -2.6903 0.4917 H 1 noname 0.0230 61 H37 -7.5604 7.9089 -0.3623 H 1 noname 0.0276 62 H38 -7.4070 8.3170 1.3634 H 1 noname 0.0276 63 H39 -5.9525 7.9673 0.3988 H 1 noname 0.0276 64 H40 -9.1324 6.1104 1.2592 H 1 noname 0.0276 65 H41 -8.1155 6.3798 2.6950 H 1 noname 0.0276 66 H42 -8.0962 4.8004 1.8743 H 1 noname 0.0276 @BOND 1 1 16 1 2 1 19 1 3 2 19 2 4 3 9 1 5 3 10 1 6 3 15 1 7 3 25 1 8 4 5 1 9 4 6 1 10 4 26 1 11 4 27 1 12 5 7 1 13 5 28 1 14 5 29 1 15 6 8 1 16 6 30 1 17 6 31 1 18 7 11 1 19 7 32 1 20 7 33 1 21 8 12 1 22 8 34 1 23 8 35 1 24 9 14 1 25 9 36 1 26 9 37 1 27 10 16 1 28 10 38 1 29 10 39 1 30 11 13 1 31 11 40 1 32 11 41 1 33 12 17 1 34 12 42 1 35 12 43 1 36 13 18 1 37 13 44 1 38 13 45 1 39 14 20 1 40 14 46 1 41 14 47 1 42 15 48 1 43 15 49 1 44 15 50 1 45 16 51 1 46 16 52 1 47 17 19 1 48 17 53 1 49 17 54 1 50 18 21 1 51 18 55 1 52 18 56 1 53 20 22 2 54 20 57 1 55 21 58 1 56 21 59 1 57 21 60 1 58 22 23 1 59 22 24 1 60 23 61 1 61 23 62 1 62 23 63 1 63 24 64 1 64 24 65 1 65 24 66 1 @SUBSTRUCTURE 1 noname 1