@MOLECULE DB01231 50 52 1 SMALL USER_CHARGES @ATOM 1 O1 -2.4572 -0.3072 1.9827 O.3 1 noname -0.3803 2 C1 -1.5590 -0.5031 0.9004 C.3 1 noname 0.1148 3 C2 -0.2674 0.2206 1.2723 C.2 1 noname -0.0392 4 C3 -2.3072 0.0670 -0.2916 C.2 1 noname -0.0392 5 C4 -1.4135 -2.0510 0.7677 C.3 1 noname -0.0144 6 C5 -0.3720 1.3437 2.1627 C.2 1 noname -0.0469 7 C6 1.0053 -0.1081 0.6731 C.2 1 noname -0.0469 8 C7 -3.5833 -0.4990 -0.6835 C.2 1 noname -0.0469 9 C8 -1.7647 1.1649 -1.0510 C.2 1 noname -0.0469 10 C9 -1.0894 -2.7155 2.0906 C.3 1 noname -0.0370 11 C10 0.7702 2.1738 2.4144 C.2 1 noname -0.0578 12 C11 2.1467 0.7169 0.9188 C.2 1 noname -0.0578 13 C12 -4.2569 -0.0310 -1.8430 C.2 1 noname -0.0578 14 C13 -2.4349 1.6538 -2.1986 C.2 1 noname -0.0578 15 C14 -0.3468 -4.0348 1.8188 C.3 1 noname -0.0017 16 C15 2.0055 1.8575 1.7725 C.2 1 noname -0.0609 17 C16 -3.6642 1.0399 -2.5920 C.2 1 noname -0.0609 18 N1 0.4696 -4.3943 2.9981 N.3 1 noname -0.3032 19 C17 0.5776 -5.8785 3.0531 C.3 1 noname -0.0018 20 C18 1.7394 -3.5967 3.1152 C.3 1 noname -0.0018 21 C19 1.9243 -6.5345 3.4877 C.3 1 noname -0.0403 22 C20 3.0411 -4.2579 2.5784 C.3 1 noname -0.0403 23 C21 3.1908 -5.7251 3.0785 C.3 1 noname -0.0509 24 H1 -2.7393 -1.1595 2.3227 H 1 noname 0.2118 25 H2 -2.3924 -2.4338 0.4791 H 1 noname 0.0303 26 H3 -0.5483 -2.2305 0.1295 H 1 noname 0.0303 27 H4 -1.3216 1.5669 2.6492 H 1 noname 0.0626 28 H5 1.1050 -0.9838 0.0317 H 1 noname 0.0626 29 H6 -4.0451 -1.2917 -0.0949 H 1 noname 0.0626 30 H7 -0.8282 1.6353 -0.7513 H 1 noname 0.0626 31 H8 -0.3933 -2.0559 2.6088 H 1 noname 0.0281 32 H9 -2.0427 -2.9728 2.5523 H 1 noname 0.0281 33 H10 0.7006 3.0318 3.0832 H 1 noname 0.0622 34 H11 3.1081 0.4802 0.4631 H 1 noname 0.0622 35 H12 -5.2015 -0.4806 -2.1492 H 1 noname 0.0622 36 H13 -2.0141 2.4838 -2.7662 H 1 noname 0.0622 37 H14 -1.0980 -4.8185 1.7212 H 1 noname 0.0430 38 H15 0.3583 -3.8517 1.0079 H 1 noname 0.0430 39 H16 2.8658 2.5058 1.9391 H 1 noname 0.0622 40 H17 -4.1651 1.3994 -3.4909 H 1 noname 0.0622 41 H18 -0.1457 -6.1593 3.8187 H 1 noname 0.0430 42 H19 0.4227 -6.1847 2.0186 H 1 noname 0.0430 43 H20 1.5696 -2.7218 2.4876 H 1 noname 0.0430 44 H21 1.8873 -3.4771 4.1884 H 1 noname 0.0430 45 H22 1.9146 -6.5371 4.5776 H 1 noname 0.0279 46 H23 1.9856 -7.4754 2.9409 H 1 noname 0.0279 47 H24 2.9315 -4.3133 1.4954 H 1 noname 0.0279 48 H25 3.8695 -3.6997 3.0145 H 1 noname 0.0279 49 H26 3.7719 -5.6430 3.9971 H 1 noname 0.0267 50 H27 3.5967 -6.2655 2.2234 H 1 noname 0.0267 @BOND 1 1 2 1 2 2 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 4 8 2 8 4 9 1 9 5 10 1 10 6 11 1 11 7 12 2 12 8 13 1 13 9 14 2 14 10 15 1 15 11 16 2 16 12 16 1 17 13 17 2 18 14 17 1 19 15 18 1 20 18 19 1 21 18 20 1 22 19 21 1 23 20 22 1 24 21 23 1 25 22 23 1 26 1 24 1 27 5 25 1 28 5 26 1 29 6 27 1 30 7 28 1 31 8 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 14 36 1 39 15 37 1 40 15 38 1 41 16 39 1 42 17 40 1 43 19 41 1 44 19 42 1 45 20 43 1 46 20 44 1 47 21 45 1 48 21 46 1 49 22 47 1 50 22 48 1 51 23 49 1 52 23 50 1 @SUBSTRUCTURE 1 noname 1