@MOLECULE DB00959 57 60 1 SMALL USER_CHARGES @ATOM 1 O1 1.4312 3.5494 1.4573 O.2 1 noname -0.3034 2 C1 1.7033 2.5427 0.7681 C.2 1 noname 0.0642 3 C2 1.5981 2.5227 -0.6841 C.2 1 noname 0.0223 4 C3 2.1521 1.2895 1.3422 C.2 1 noname 0.0163 5 C4 1.8269 1.4512 -1.4751 C.2 1 noname -0.0275 6 C5 2.3865 0.2001 0.5948 C.2 1 noname -0.0395 7 C6 2.2194 0.1350 -0.8636 C.3 1 noname 0.0130 8 C7 1.7504 1.5601 -2.9616 C.3 1 noname -0.0215 9 C8 3.5927 -0.3120 -1.4704 C.3 1 noname 0.0006 10 C9 1.1628 -0.9725 -1.0876 C.3 1 noname -0.0519 11 C10 3.0471 1.0614 -3.6677 C.3 1 noname -0.0434 12 C11 1.4777 2.9380 -3.6071 C.3 1 noname -0.0587 13 C12 4.3903 -1.5638 -0.9869 C.3 1 noname 0.0590 14 C13 4.0330 0.1162 -2.9275 C.3 1 noname -0.0309 15 O2 4.0583 -2.6701 -1.8287 O.3 1 noname -0.3926 16 C14 5.9327 -1.2038 -0.9966 C.3 1 noname -0.0178 17 C15 5.4404 0.7278 -2.6699 C.3 1 noname -0.0293 18 C16 6.4705 -0.2957 -2.1664 C.3 1 noname 0.0091 19 C17 6.2456 1.5970 -3.6521 C.3 1 noname -0.0463 20 C18 7.5168 0.7585 -1.7214 C.3 1 noname 0.1308 21 C19 6.9127 -1.1069 -3.3859 C.3 1 noname -0.0561 22 C20 7.4961 1.8518 -2.8041 C.3 1 noname -0.0160 23 O3 7.1253 1.3178 -0.4764 O.3 1 noname -0.3813 24 C21 8.8454 0.1823 -1.5358 C.2 1 noname 0.1742 25 O4 9.0199 -0.7289 -0.6980 O.2 1 noname -0.2781 26 C22 9.9701 0.6702 -2.3286 C.3 1 noname 0.1047 27 O5 10.5103 -0.3986 -3.0917 O.3 1 noname -0.3883 28 H1 1.3151 3.4137 -1.2444 H 1 noname 0.0663 29 H2 2.3255 1.1570 2.4101 H 1 noname 0.0660 30 H3 2.7207 -0.6522 1.1864 H 1 noname 0.0586 31 H4 0.8619 0.9381 -3.0704 H 1 noname 0.0346 32 H5 3.8642 0.4441 -0.7338 H 1 noname 0.0344 33 H6 0.8119 -1.3402 -0.1234 H 1 noname 0.0242 34 H7 0.3220 -0.5644 -1.6486 H 1 noname 0.0242 35 H8 1.6099 -1.7931 -1.6486 H 1 noname 0.0242 36 H9 2.6878 0.4699 -4.5098 H 1 noname 0.0275 37 H10 3.6255 1.9680 -3.8459 H 1 noname 0.0275 38 H11 1.3303 3.6828 -2.8250 H 1 noname 0.0236 39 H12 2.3283 3.2242 -4.2257 H 1 noname 0.0236 40 H13 0.5822 2.8786 -4.2257 H 1 noname 0.0236 41 H14 4.0876 -1.9346 -0.0077 H 1 noname 0.0603 42 H15 4.0469 -0.7087 -3.6399 H 1 noname 0.0310 43 H16 3.8307 -3.4284 -1.2857 H 1 noname 0.2104 44 H17 6.0922 -0.6171 -0.0919 H 1 noname 0.0300 45 H18 6.4452 -2.1572 -1.1252 H 1 noname 0.0300 46 H19 5.0331 1.4567 -1.9692 H 1 noname 0.0312 47 H20 6.5240 0.9900 -4.5136 H 1 noname 0.0271 48 H21 5.7222 2.5420 -3.7975 H 1 noname 0.0271 49 H22 6.8319 -2.1709 -3.1633 H 1 noname 0.0237 50 H23 6.2738 -0.8639 -4.2350 H 1 noname 0.0237 51 H24 7.9472 -0.8639 -3.6283 H 1 noname 0.0237 52 H25 8.3625 1.6935 -3.4463 H 1 noname 0.0301 53 H26 7.3584 2.8088 -2.3008 H 1 noname 0.0301 54 H27 6.9301 0.6120 0.1443 H 1 noname 0.2114 55 H28 9.5726 1.3880 -3.0462 H 1 noname 0.0647 56 H29 10.7506 0.9727 -1.6305 H 1 noname 0.0647 57 H30 10.8514 -1.0735 -2.5003 H 1 noname 0.2106 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 4 6 2 6 5 7 1 7 5 8 1 8 6 7 1 9 7 9 1 10 7 10 1 11 8 11 1 12 8 12 1 13 9 13 1 14 9 14 1 15 14 11 1 16 13 15 1 17 13 16 1 18 14 17 1 19 16 18 1 20 17 19 1 21 17 18 1 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 20 24 1 27 20 22 1 28 24 25 2 29 24 26 1 30 26 27 1 31 3 28 1 32 4 29 1 33 6 30 1 34 8 31 1 35 9 32 1 36 10 33 1 37 10 34 1 38 10 35 1 39 11 36 1 40 11 37 1 41 12 38 1 42 12 39 1 43 12 40 1 44 13 41 1 45 14 42 1 46 15 43 1 47 16 44 1 48 16 45 1 49 17 46 1 50 19 47 1 51 19 48 1 52 21 49 1 53 21 50 1 54 21 51 1 55 22 52 1 56 22 53 1 57 23 54 1 58 26 55 1 59 26 56 1 60 27 57 1 @SUBSTRUCTURE 1 noname 1