@MOLECULE DB01569 53 56 1 SMALL USER_CHARGES @ATOM 1 O1 1.4871 3.8434 0.9628 O.2 1 noname -0.2958 2 C1 1.6258 2.7511 0.3712 C.2 1 noname 0.0875 3 C2 1.9872 1.5204 1.0510 C.2 1 noname 0.0749 4 C3 1.4400 2.5937 -1.0650 C.2 1 noname 0.0286 5 C4 2.1365 0.3461 0.4096 C.2 1 noname -0.0026 6 C5 2.1796 1.5545 2.3666 C.2 1 noname 0.1175 7 C6 1.5750 1.4235 -1.7136 C.2 1 noname -0.0281 8 C7 1.9565 0.1463 -1.0308 C.3 1 noname 0.0134 9 O2 2.9665 0.7818 2.8882 O.2 1 noname -0.2980 10 C8 1.4222 1.4800 -3.1657 C.3 1 noname -0.0304 11 C9 3.3187 -0.3548 -1.6379 C.3 1 noname 0.0006 12 C10 0.8682 -0.9479 -1.1506 C.3 1 noname -0.0519 13 C11 2.7121 0.9831 -3.8877 C.3 1 noname -0.0459 14 C12 4.0958 -1.6624 -1.2187 C.3 1 noname 0.0590 15 C13 3.6574 -0.0240 -3.1542 C.3 1 noname -0.0312 16 O3 3.8745 -2.0553 0.1305 O.3 1 noname -0.3926 17 C14 5.6420 -1.4170 -1.3204 C.3 1 noname -0.0182 18 C15 5.1095 0.5306 -2.9651 C.3 1 noname -0.0298 19 C16 6.1304 -0.4980 -2.4783 C.3 1 noname 0.0016 20 C17 5.9702 1.2465 -4.0145 C.3 1 noname -0.0468 21 C18 7.1605 0.5677 -2.0471 C.3 1 noname 0.0678 22 C19 6.5674 -1.2930 -3.7103 C.3 1 noname -0.0565 23 C20 7.2441 1.5590 -3.2136 C.3 1 noname -0.0236 24 O4 8.4263 -0.0471 -1.8568 O.3 1 noname -0.3895 25 C21 6.6428 1.2779 -0.7946 C.3 1 noname -0.0355 26 H1 1.1756 3.4285 -1.7141 H 1 noname 0.0663 27 H2 2.4120 -0.4695 1.0783 H 1 noname 0.0594 28 H3 1.6726 2.2422 3.0434 H 1 noname 0.1099 29 H4 0.6235 0.7754 -3.3972 H 1 noname 0.0313 30 H5 1.3008 2.5376 -3.3999 H 1 noname 0.0313 31 H6 3.6885 0.3593 -0.9021 H 1 noname 0.0344 32 H7 0.5567 -1.2611 -0.1541 H 1 noname 0.0242 33 H8 0.0097 -0.5490 -1.6910 H 1 noname 0.0242 34 H9 1.2718 -1.8042 -1.6910 H 1 noname 0.0242 35 H10 2.3468 0.4369 -4.7574 H 1 noname 0.0273 36 H11 3.3149 1.8812 -4.0220 H 1 noname 0.0273 37 H12 3.7047 -2.4904 -1.8099 H 1 noname 0.0603 38 H13 3.5414 -0.8747 -3.8258 H 1 noname 0.0310 39 H14 3.8652 -3.0136 0.1873 H 1 noname 0.2104 40 H15 5.9112 -0.8878 -0.4063 H 1 noname 0.0300 41 H16 6.0761 -2.3941 -1.5323 H 1 noname 0.0300 42 H17 4.7275 1.3021 -2.2965 H 1 noname 0.0312 43 H18 6.2225 0.5316 -4.7976 H 1 noname 0.0271 44 H19 5.4856 2.1883 -4.2718 H 1 noname 0.0271 45 H20 6.4927 -2.3598 -3.4997 H 1 noname 0.0237 46 H21 5.9216 -1.0427 -4.5520 H 1 noname 0.0237 47 H22 7.5992 -1.0427 -3.9571 H 1 noname 0.0237 48 H23 8.1057 1.2918 -3.8254 H 1 noname 0.0296 49 H24 7.1542 2.5674 -2.8097 H 1 noname 0.0296 50 H25 8.6025 -0.1327 -0.9170 H 1 noname 0.2108 51 H26 6.3376 0.5362 -0.0564 H 1 noname 0.0260 52 H27 7.4334 1.9016 -0.3776 H 1 noname 0.0260 53 H28 5.7885 1.9016 -1.0577 H 1 noname 0.0260 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 2 5 3 6 1 6 4 7 2 7 5 8 1 8 6 9 2 9 7 10 1 10 7 8 1 11 8 11 1 12 8 12 1 13 10 13 1 14 11 14 1 15 11 15 1 16 15 13 1 17 14 16 1 18 14 17 1 19 15 18 1 20 17 19 1 21 18 20 1 22 18 19 1 23 19 21 1 24 19 22 1 25 20 23 1 26 21 24 1 27 21 25 1 28 21 23 1 29 4 26 1 30 5 27 1 31 6 28 1 32 10 29 1 33 10 30 1 34 11 31 1 35 12 32 1 36 12 33 1 37 12 34 1 38 13 35 1 39 13 36 1 40 14 37 1 41 15 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 18 42 1 46 20 43 1 47 20 44 1 48 22 45 1 49 22 46 1 50 22 47 1 51 23 48 1 52 23 49 1 53 24 50 1 54 25 51 1 55 25 52 1 56 25 53 1 @SUBSTRUCTURE 1 noname 1