@MOLECULE 112500417 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3836 -4.7174 -4.2961 O.3 1 noname -0.3895 2 O2 -4.8260 4.6524 1.8761 O.3 1 noname -0.3889 3 C1 -4.5060 -1.0243 -3.6735 C.3 1 noname -0.0300 4 C2 -4.6146 -2.4634 -3.0415 C.3 1 noname -0.0008 5 C3 -5.0994 0.1252 -2.7678 C.3 1 noname -0.0342 6 C4 -4.2660 0.1853 -1.4036 C.3 1 noname -0.0291 7 C5 -4.6652 1.4028 -0.4536 C.3 1 noname -0.0085 8 C6 -3.9604 -3.3493 -4.2018 C.3 1 noname 0.0677 9 C7 -3.9110 -2.4439 -1.6337 C.3 1 noname -0.0445 10 C8 -4.2586 -1.2293 -0.7058 C.3 1 noname -0.0487 11 C9 -4.9245 -1.2353 -5.1523 C.3 1 noname -0.0468 12 C10 -4.5575 2.7570 -1.3030 C.3 1 noname -0.0295 13 C11 -5.0856 1.5104 -3.4928 C.3 1 noname -0.0495 14 C12 -4.3506 -2.6289 -5.5217 C.3 1 noname -0.0236 15 C13 -5.4305 2.7319 -2.5792 C.3 1 noname -0.0492 16 C14 -6.0780 -2.9788 -2.7438 C.3 1 noname -0.0566 17 C15 -4.8345 4.0595 -0.4822 C.3 1 noname -0.0197 18 C16 -6.0847 1.2003 0.1908 C.3 1 noname -0.0556 19 C17 -3.7774 1.5839 0.7013 C.2 1 noname -0.0725 20 C18 -2.4145 -3.4870 -4.2326 C.3 1 noname -0.0355 21 C19 -4.0280 4.0826 0.8490 C.3 1 noname 0.0725 22 C20 -3.5268 2.7789 1.2871 C.2 1 noname -0.0665 23 H1 -3.4377 -0.7635 -3.7555 H 1 noname 0.0312 24 H2 -6.1472 -0.0885 -2.5500 H 1 noname 0.0309 25 H3 -3.2283 0.3797 -1.6762 H 1 noname 0.0314 26 H4 -4.1236 -3.3750 -1.1084 H 1 noname 0.0273 27 H5 -2.8454 -2.3521 -1.8439 H 1 noname 0.0273 28 H6 -5.2217 -1.4028 -0.2258 H 1 noname 0.0270 29 H7 -3.5571 -1.2089 0.1282 H 1 noname 0.0270 30 H8 -6.0120 -1.2601 -5.2222 H 1 noname 0.0271 31 H9 -4.5690 -0.4426 -5.8106 H 1 noname 0.0271 32 H10 -3.5279 2.8946 -1.6767 H 1 noname 0.0312 33 H11 -5.7720 1.4844 -4.3391 H 1 noname 0.0270 34 H12 -4.0581 1.6647 -3.8224 H 1 noname 0.0270 35 H13 -5.1129 -3.2098 -6.0410 H 1 noname 0.0296 36 H14 -3.4571 -2.5472 -6.1407 H 1 noname 0.0296 37 H15 -6.4830 2.6901 -2.2987 H 1 noname 0.0270 38 H16 -5.3084 3.6575 -3.1418 H 1 noname 0.0270 39 H17 -6.0303 -3.9781 -2.3112 H 1 noname 0.0237 40 H18 -6.5659 -2.3020 -2.0423 H 1 noname 0.0237 41 H19 -6.6475 -3.0118 -3.6726 H 1 noname 0.0237 42 H20 -5.8998 4.1311 -0.2628 H 1 noname 0.0299 43 H21 -4.6088 4.9424 -1.0802 H 1 noname 0.0299 44 H22 -6.3182 2.0515 0.8304 H 1 noname 0.0239 45 H23 -6.8336 1.1218 -0.5973 H 1 noname 0.0239 46 H24 -6.0866 0.2872 0.7860 H 1 noname 0.0239 47 H25 -3.3339 0.7818 1.0757 H 1 noname 0.0579 48 H26 -1.9603 -2.4984 -4.1665 H 1 noname 0.0260 49 H27 -2.0870 -4.0945 -3.3889 H 1 noname 0.0260 50 H28 -2.1108 -3.9648 -5.1640 H 1 noname 0.0260 51 H29 -3.1490 4.7147 0.7229 H 1 noname 0.0645 52 H30 -4.1731 -5.1828 -3.4597 H 1 noname 0.2108 53 H31 -2.9479 2.7700 2.0902 H 1 noname 0.0599 54 H32 -5.0732 5.5677 1.6279 H 1 noname 0.2108 @BOND 1 8 1 1 2 1 52 1 3 21 2 1 4 2 54 1 5 3 4 1 6 3 5 1 7 3 11 1 8 3 23 1 9 4 8 1 10 4 9 1 11 4 16 1 12 5 6 1 13 5 13 1 14 5 24 1 15 6 7 1 16 6 10 1 17 6 25 1 18 7 12 1 19 7 18 1 20 7 19 1 21 8 14 1 22 8 20 1 23 9 10 1 24 9 26 1 25 9 27 1 26 10 28 1 27 10 29 1 28 11 14 1 29 11 30 1 30 11 31 1 31 12 15 1 32 12 17 1 33 12 32 1 34 13 15 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 16 40 1 43 16 41 1 44 17 21 1 45 17 42 1 46 17 43 1 47 18 44 1 48 18 45 1 49 18 46 1 50 19 22 2 51 19 47 1 52 20 48 1 53 20 49 1 54 20 50 1 55 21 22 1 56 21 51 1 57 22 53 1 @SUBSTRUCTURE 1 noname 1