@MOLECULE 101289573 54 57 1 SMALL USER_CHARGES @ATOM 1 O1 0.1575 3.7368 -1.6607 O.3 1 noname -0.3897 2 O2 3.7332 -2.1946 3.4252 O.2 1 noname -0.3039 3 C1 0.6332 0.6972 -1.0164 C.3 1 noname -0.0232 4 C2 1.1724 -0.7000 -1.6108 C.3 1 noname -0.0299 5 C3 2.0076 -1.5464 -0.5301 C.3 1 noname -0.0254 6 C4 1.2068 -1.5760 0.8749 C.3 1 noname -0.0236 7 C5 1.8465 1.6896 -0.9573 C.3 1 noname -0.0416 8 C6 1.9107 2.1100 -2.4251 C.3 1 noname -0.0121 9 C7 -0.3887 1.4258 -1.9570 C.3 1 noname -0.0182 10 C8 -0.0434 0.5968 0.3903 C.3 1 noname -0.0469 11 C9 0.4275 2.6123 -2.5283 C.3 1 noname 0.0654 12 C10 1.8137 -0.5073 -3.0486 C.3 1 noname -0.0490 13 C11 0.7801 -0.1912 1.4462 C.3 1 noname -0.0484 14 C12 2.4194 0.9032 -3.3359 C.3 1 noname -0.0474 15 C13 1.8973 -2.4289 1.9783 C.3 1 noname 0.0265 16 C14 2.2844 -3.0120 -1.0245 C.3 1 noname -0.0472 17 C15 3.4553 -0.9777 -0.3190 C.3 1 noname -0.0591 18 C16 2.4679 -3.7952 1.4726 C.3 1 noname -0.0409 19 C17 2.1841 -4.1765 0.0026 C.3 1 noname -0.0518 20 C18 -0.0124 3.1428 -3.9093 C.3 1 noname -0.0358 21 C19 0.9111 -2.6797 3.1209 C.3 1 noname -0.0527 22 C20 3.0336 -1.6898 2.5207 C.2 1 noname 0.1271 23 H1 0.2866 -1.2901 -1.8440 H 1 noname 0.0314 24 H2 0.2824 -2.1390 0.7093 H 1 noname 0.0318 25 H3 1.5819 2.5509 -0.3439 H 1 noname 0.0276 26 H4 2.7654 1.2400 -0.5810 H 1 noname 0.0276 27 H5 2.6109 2.9423 -2.5338 H 1 noname 0.0332 28 H6 -1.2195 1.8084 -1.3641 H 1 noname 0.0301 29 H7 -0.7316 0.7304 -2.7232 H 1 noname 0.0301 30 H8 -1.0298 0.1447 0.2876 H 1 noname 0.0272 31 H9 -0.2500 1.5991 0.7658 H 1 noname 0.0272 32 H10 1.0733 -0.7471 -3.8117 H 1 noname 0.0270 33 H11 2.5868 -1.2615 -3.1957 H 1 noname 0.0270 34 H12 0.1766 -0.3380 2.3419 H 1 noname 0.0270 35 H13 1.6902 0.3720 1.6523 H 1 noname 0.0270 36 H14 2.2734 1.1542 -4.3865 H 1 noname 0.0270 37 H15 3.4815 0.8065 -3.1105 H 1 noname 0.0270 38 H16 1.6518 -3.2308 -1.8847 H 1 noname 0.0272 39 H17 3.3096 -2.9878 -1.3937 H 1 noname 0.0272 40 H18 3.9794 -1.5835 0.4202 H 1 noname 0.0236 41 H19 3.3934 0.0520 0.0331 H 1 noname 0.0236 42 H20 3.9983 -1.0067 -1.2636 H 1 noname 0.0236 43 H21 2.1268 -4.5964 2.1281 H 1 noname 0.0276 44 H22 3.5509 -3.6881 1.5324 H 1 noname 0.0276 45 H23 1.2003 -4.6404 -0.0689 H 1 noname 0.0267 46 H24 2.8659 -4.9729 -0.2957 H 1 noname 0.0267 47 H25 0.1456 2.3707 -4.6622 H 1 noname 0.0260 48 H26 -1.0692 3.4078 -3.8769 H 1 noname 0.0260 49 H27 0.5757 4.0245 -4.1640 H 1 noname 0.0260 50 H28 1.3947 -3.2770 3.8938 H 1 noname 0.0240 51 H29 0.0413 -3.2145 2.7393 H 1 noname 0.0240 52 H30 0.5946 -1.7261 3.5435 H 1 noname 0.0240 53 H31 0.7446 4.4836 -1.9015 H 1 noname 0.2108 54 H32 3.2565 -0.7615 2.1616 H 1 noname 0.1047 @BOND 1 11 1 1 2 1 53 1 3 2 22 2 4 3 4 1 5 3 7 1 6 3 9 1 7 3 10 1 8 4 5 1 9 4 12 1 10 4 23 1 11 5 6 1 12 5 16 1 13 5 17 1 14 6 13 1 15 6 15 1 16 6 24 1 17 7 8 1 18 7 25 1 19 7 26 1 20 8 11 1 21 8 14 1 22 8 27 1 23 9 11 1 24 9 28 1 25 9 29 1 26 10 13 1 27 10 30 1 28 10 31 1 29 11 20 1 30 12 14 1 31 12 32 1 32 12 33 1 33 13 34 1 34 13 35 1 35 14 36 1 36 14 37 1 37 15 18 1 38 15 21 1 39 15 22 1 40 16 19 1 41 16 38 1 42 16 39 1 43 17 40 1 44 17 41 1 45 17 42 1 46 18 19 1 47 18 43 1 48 18 44 1 49 19 45 1 50 19 46 1 51 20 47 1 52 20 48 1 53 20 49 1 54 21 50 1 55 21 51 1 56 21 52 1 57 22 54 1 @SUBSTRUCTURE 1 noname 1