@MOLECULE DB01466 46 50 1 SMALL USER_CHARGES @ATOM 1 O1 1.9204 0.9951 -2.7477 O.3 1 noname -0.2588 2 C1 2.6517 0.9009 -1.6113 C.2 1 noname 0.0267 3 C2 1.1165 -0.2154 -2.8220 C.3 1 noname 0.1042 4 C3 3.7413 1.7239 -1.2211 C.2 1 noname 0.0197 5 C4 2.2491 -0.1806 -0.8246 C.2 1 noname -0.0143 6 C5 1.1000 -0.9005 -1.3994 C.3 1 noname 0.0569 7 C6 1.6504 -1.1389 -3.9719 C.3 1 noname 0.0998 8 O2 4.1188 2.7817 -1.9702 O.3 1 noname -0.2659 9 C7 4.4204 1.3985 -0.0184 C.2 1 noname -0.0267 10 C8 3.0280 -0.5825 0.3026 C.2 1 noname -0.0551 11 C9 1.4278 -2.4563 -1.3269 C.3 1 noname 0.0052 12 C10 -0.2130 -0.5602 -0.6003 C.3 1 noname -0.0273 13 O3 2.3602 -0.4011 -4.9607 O.3 1 noname -0.3861 14 C11 2.5068 -2.2337 -3.5072 C.2 1 noname -0.0652 15 C12 5.0903 2.3670 -2.9192 C.3 1 noname 0.0507 16 C13 4.0863 0.2519 0.7517 C.2 1 noname -0.0634 17 C14 2.8106 -1.9331 0.8705 C.3 1 noname 0.0164 18 C15 2.4297 -2.8429 -2.3158 C.2 1 noname -0.0721 19 C16 1.7019 -2.8018 0.1901 C.3 1 noname 0.0206 20 C17 -0.5702 -1.5366 0.5761 C.3 1 noname -0.0008 21 C18 5.5181 3.5657 -3.7682 C.3 1 noname -0.0410 22 N1 0.4960 -2.5072 1.0232 N.3 1 noname -0.3023 23 C19 -0.1298 -3.7625 1.4357 C.3 1 noname -0.0130 24 H1 0.1043 0.0894 -3.0878 H 1 noname 0.0649 25 H2 0.8066 -1.6019 -4.4835 H 1 noname 0.0673 26 H3 5.2243 2.0498 0.3248 H 1 noname 0.0651 27 H4 0.6542 -3.1282 -1.6987 H 1 noname 0.0372 28 H5 -0.0239 0.4037 -0.1278 H 1 noname 0.0290 29 H6 -1.0259 -0.6648 -1.3189 H 1 noname 0.0290 30 H7 2.9557 0.2179 -4.5319 H 1 noname 0.2110 31 H8 3.3025 -2.6476 -4.1266 H 1 noname 0.0600 32 H9 5.9506 2.0443 -2.3328 H 1 noname 0.0569 33 H10 4.5775 1.6584 -3.5697 H 1 noname 0.0569 34 H11 4.6298 0.0176 1.6670 H 1 noname 0.0626 35 H12 3.7548 -2.4499 0.6988 H 1 noname 0.0332 36 H13 2.4707 -1.7429 1.8886 H 1 noname 0.0332 37 H14 3.1634 -3.6329 -2.1552 H 1 noname 0.0577 38 H15 1.9623 -3.8602 0.1925 H 1 noname 0.0476 39 H16 -0.7387 -0.9039 1.4476 H 1 noname 0.0430 40 H17 -1.3718 -2.1733 0.2017 H 1 noname 0.0430 41 H18 5.8114 4.3875 -3.1149 H 1 noname 0.0254 42 H19 6.3621 3.2827 -4.3973 H 1 noname 0.0254 43 H20 4.6857 3.8810 -4.3973 H 1 noname 0.0254 44 H21 -0.1560 -3.8150 2.5241 H 1 noname 0.0394 45 H22 -1.1465 -3.8072 1.0453 H 1 noname 0.0394 46 H23 0.4465 -4.6013 1.0453 H 1 noname 0.0394 @BOND 1 1 2 1 2 3 1 1 3 2 4 2 4 2 5 1 5 3 6 1 6 3 7 1 7 4 8 1 8 4 9 1 9 5 10 2 10 5 6 1 11 6 11 1 12 6 12 1 13 7 13 1 14 7 14 1 15 8 15 1 16 9 16 2 17 10 17 1 18 10 16 1 19 11 18 1 20 11 19 1 21 12 20 1 22 14 18 2 23 15 21 1 24 17 19 1 25 19 22 1 26 20 22 1 27 22 23 1 28 3 24 1 29 7 25 1 30 9 26 1 31 11 27 1 32 12 28 1 33 12 29 1 34 13 30 1 35 14 31 1 36 15 32 1 37 15 33 1 38 16 34 1 39 17 35 1 40 17 36 1 41 18 37 1 42 19 38 1 43 20 39 1 44 20 40 1 45 21 41 1 46 21 42 1 47 21 43 1 48 23 44 1 49 23 45 1 50 23 46 1 @SUBSTRUCTURE 1 noname 1