@MOLECULE DB01736 57 56 1 SMALL USER_CHARGES @ATOM 1 O1 4.2726 -2.0457 0.2045 O.2 1 noname -0.2969 2 C1 3.2612 -1.3598 -0.0584 C.2 1 noname 0.0372 3 N1 3.3892 -0.0538 -0.3298 N.3 1 noname -0.0804 4 C2 1.9403 -1.9817 -0.0699 C.3 1 noname 0.0212 5 C3 4.4368 0.6880 0.2536 C.3 1 noname 0.0044 6 C4 0.8846 -0.9303 -0.4177 C.3 1 noname -0.0450 7 C5 4.3561 2.1415 -0.2172 C.3 1 noname -0.0213 8 C6 -0.4997 -1.5820 -0.4297 C.3 1 noname -0.0528 9 C7 5.4928 2.9465 0.4158 C.3 1 noname 0.0341 10 C8 -1.5554 -0.5306 -0.7775 C.3 1 noname -0.0533 11 N2 5.4158 4.3354 -0.0341 N.4 1 noname -0.1958 12 C9 -2.9396 -1.1823 -0.7894 C.3 1 noname -0.0533 13 O2 6.4202 5.0468 0.5253 O.3 1 noname -0.2869 14 C10 5.5368 4.3834 -1.4903 C.3 1 noname 0.0219 15 C11 4.1314 4.9071 0.3673 C.3 1 noname 0.0219 16 C12 -3.9953 -0.1309 -1.1372 C.3 1 noname -0.0533 17 C13 -5.3795 -0.7826 -1.1492 C.3 1 noname -0.0533 18 C14 -6.4352 0.2688 -1.4970 C.3 1 noname -0.0533 19 C15 -7.8194 -0.3829 -1.5090 C.3 1 noname -0.0535 20 C16 -8.8751 0.6685 -1.8568 C.3 1 noname -0.0561 21 C17 -10.2593 0.0168 -1.8688 C.3 1 noname -0.0654 22 H1 2.7144 0.3601 -0.9570 H 1 noname 0.1309 23 H2 1.9589 -2.7102 -0.8805 H 1 noname 0.0361 24 H3 1.7543 -2.3092 0.9530 H 1 noname 0.0361 25 H4 4.2428 0.6670 1.3260 H 1 noname 0.0433 26 H5 5.3541 0.2528 -0.1429 H 1 noname 0.0433 27 H6 0.8836 -0.2044 0.3955 H 1 noname 0.0271 28 H7 1.0882 -0.6054 -1.4380 H 1 noname 0.0271 29 H8 4.5362 2.1345 -1.2922 H 1 noname 0.0298 30 H9 3.4249 2.5487 0.1767 H 1 noname 0.0298 31 H10 -0.4987 -2.3079 -1.2428 H 1 noname 0.0267 32 H11 -0.7033 -1.9069 0.5907 H 1 noname 0.0267 33 H12 5.3200 2.9695 1.4918 H 1 noname 0.0505 34 H13 6.4313 2.5553 0.0228 H 1 noname 0.0505 35 H14 -1.5563 0.1953 0.0357 H 1 noname 0.0266 36 H15 -1.3517 -0.2057 -1.7978 H 1 noname 0.0266 37 H16 -2.9386 -1.9082 -1.6026 H 1 noname 0.0266 38 H17 -3.1432 -1.5072 0.2309 H 1 noname 0.0266 39 H18 5.5696 3.3682 -1.8858 H 1 noname 0.0468 40 H19 4.6785 4.9089 -1.9091 H 1 noname 0.0468 41 H20 6.4524 4.9089 -1.7616 H 1 noname 0.0468 42 H21 4.0700 4.9345 1.4552 H 1 noname 0.0468 43 H22 4.0453 5.9197 -0.0270 H 1 noname 0.0468 44 H23 3.3215 4.2935 -0.0270 H 1 noname 0.0468 45 H24 -3.9963 0.5950 -0.3241 H 1 noname 0.0266 46 H25 -3.7916 0.1940 -2.1576 H 1 noname 0.0266 47 H26 -5.3785 -1.5085 -1.9624 H 1 noname 0.0266 48 H27 -5.5832 -1.1075 -0.1289 H 1 noname 0.0266 49 H28 -6.4362 0.9947 -0.6839 H 1 noname 0.0266 50 H29 -6.2315 0.5937 -2.5173 H 1 noname 0.0266 51 H30 -7.8184 -1.1088 -2.3222 H 1 noname 0.0266 52 H31 -8.0231 -0.7078 -0.4887 H 1 noname 0.0266 53 H32 -8.8761 1.3944 -1.0437 H 1 noname 0.0264 54 H33 -8.6714 0.9934 -2.8771 H 1 noname 0.0264 55 H34 -10.5953 -0.1414 -0.8440 H 1 noname 0.0230 56 H35 -10.9635 0.6690 -2.3855 H 1 noname 0.0230 57 H36 -10.2053 -0.9414 -2.3855 H 1 noname 0.0230 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 4 6 1 6 5 7 1 7 6 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 12 1 12 11 13 1 13 11 14 1 14 11 15 1 15 12 16 1 16 16 17 1 17 17 18 1 18 18 19 1 19 19 20 1 20 20 21 1 21 3 22 1 22 4 23 1 23 4 24 1 24 5 25 1 25 5 26 1 26 6 27 1 27 6 28 1 28 7 29 1 29 7 30 1 30 8 31 1 31 8 32 1 32 9 33 1 33 9 34 1 34 10 35 1 35 10 36 1 36 12 37 1 37 12 38 1 38 14 39 1 39 14 40 1 40 14 41 1 41 15 42 1 42 15 43 1 43 15 44 1 44 16 45 1 45 16 46 1 46 17 47 1 47 17 48 1 48 18 49 1 49 18 50 1 50 19 51 1 51 19 52 1 52 20 53 1 53 20 54 1 54 21 55 1 55 21 56 1 56 21 57 1 @SUBSTRUCTURE 1 noname 1