@MOLECULE DB01260 62 66 1 SMALL USER_CHARGES @ATOM 1 O1 10.5649 5.0780 3.3616 O.2 1 noname -0.3034 2 C1 9.3303 4.9219 3.2438 C.2 1 noname 0.0640 3 C2 8.4745 5.8722 2.5531 C.2 1 noname 0.0214 4 C3 8.6231 3.7751 3.7850 C.2 1 noname 0.0163 5 C4 7.1367 5.7316 2.4355 C.2 1 noname -0.0294 6 C5 7.2893 3.6211 3.6643 C.2 1 noname -0.0395 7 C6 6.3875 4.5649 2.9953 C.3 1 noname 0.0127 8 C7 6.4636 6.7383 1.6302 C.3 1 noname -0.0304 9 C8 5.6919 3.8211 1.7912 C.3 1 noname 0.0005 10 C9 5.3819 4.9954 4.0989 C.3 1 noname -0.0519 11 C10 5.7774 6.0995 0.3978 C.3 1 noname -0.0459 12 C11 4.8442 2.5279 2.0076 C.3 1 noname 0.0590 13 C12 5.2636 4.6341 0.4984 C.3 1 noname -0.0311 14 O2 3.4674 2.8528 2.1761 O.3 1 noname -0.3926 15 C13 5.0665 1.5947 0.7735 C.3 1 noname -0.0177 16 C14 5.8250 3.7102 -0.6200 C.3 1 noname -0.0268 17 C15 5.1915 2.2725 -0.6607 C.3 1 noname 0.0122 18 C16 6.1817 4.1032 -2.0670 C.3 1 noname -0.0195 19 C17 6.3574 1.6297 -1.5137 C.3 1 noname 0.1636 20 C18 3.7327 2.2487 -1.2624 C.3 1 noname -0.0560 21 C19 6.7379 2.7378 -2.5420 C.3 1 noname 0.0982 22 O3 7.6134 1.5034 -0.7692 O.3 1 noname -0.3327 23 C20 6.0635 0.2205 -2.1472 C.2 1 noname 0.1763 24 O4 8.1581 2.8510 -2.5975 O.3 1 noname -0.3436 25 C21 8.6902 1.9487 -1.6208 C.3 1 noname 0.1645 26 O5 5.7856 -0.7503 -1.4105 O.2 1 noname -0.2770 27 C22 6.1152 0.0463 -3.5959 C.3 1 noname 0.1049 28 C23 9.7417 2.6725 -0.7773 C.3 1 noname -0.0107 29 C24 9.2469 0.7286 -2.3572 C.3 1 noname -0.0107 30 O6 4.8319 0.2985 -4.1491 O.3 1 noname -0.3883 31 H1 8.8717 6.7708 2.0809 H 1 noname 0.0663 32 H2 9.1299 2.9721 4.3202 H 1 noname 0.0660 33 H3 6.9274 2.7013 4.1238 H 1 noname 0.0586 34 H4 5.6792 7.1414 2.2707 H 1 noname 0.0313 35 H5 7.2565 7.3902 1.2634 H 1 noname 0.0313 36 H6 6.6650 3.3792 1.5769 H 1 noname 0.0344 37 H7 4.9550 4.1086 4.5674 H 1 noname 0.0242 38 H8 5.9005 5.5897 4.8512 H 1 noname 0.0242 39 H9 4.5848 5.5897 3.6523 H 1 noname 0.0242 40 H10 4.8809 6.6992 0.2405 H 1 noname 0.0273 41 H11 6.5548 6.0707 -0.3657 H 1 noname 0.0273 42 H12 5.0692 2.0253 2.9483 H 1 noname 0.0603 43 H13 4.1922 4.8277 0.4458 H 1 noname 0.0310 44 H14 3.2623 2.9012 3.1127 H 1 noname 0.2104 45 H15 6.0334 1.1255 0.9555 H 1 noname 0.0300 46 H16 4.1648 0.9841 0.7257 H 1 noname 0.0300 47 H17 6.8139 3.8525 -0.1842 H 1 noname 0.0313 48 H18 5.2635 4.3239 -2.6114 H 1 noname 0.0297 49 H19 6.9921 4.8319 -2.0473 H 1 noname 0.0297 50 H20 3.0051 2.2368 -0.4509 H 1 noname 0.0237 51 H21 3.5782 3.1362 -1.8759 H 1 noname 0.0237 52 H22 3.6073 1.3565 -1.8759 H 1 noname 0.0237 53 H23 6.4026 2.4807 -3.5468 H 1 noname 0.0640 54 H24 6.7756 0.8182 -3.9910 H 1 noname 0.0647 55 H25 6.3297 -1.0050 -3.7877 H 1 noname 0.0647 56 H26 9.5246 2.5231 0.2804 H 1 noname 0.0285 57 H27 10.7293 2.2718 -1.0056 H 1 noname 0.0285 58 H28 9.7201 3.7380 -1.0056 H 1 noname 0.0285 59 H29 9.5844 -0.0111 -1.6312 H 1 noname 0.0285 60 H30 8.4667 0.2944 -2.9824 H 1 noname 0.0285 61 H31 10.0861 1.0332 -2.9824 H 1 noname 0.0285 62 H32 4.1967 0.4233 -3.4401 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 9 12 1 13 9 13 1 14 13 11 1 15 12 14 1 16 12 15 1 17 13 16 1 18 15 17 1 19 16 18 1 20 16 17 1 21 17 19 1 22 17 20 1 23 18 21 1 24 19 22 1 25 19 23 1 26 19 21 1 27 21 24 1 28 22 25 1 29 23 26 2 30 23 27 1 31 24 25 1 32 25 28 1 33 25 29 1 34 27 30 1 35 3 31 1 36 4 32 1 37 6 33 1 38 8 34 1 39 8 35 1 40 9 36 1 41 10 37 1 42 10 38 1 43 10 39 1 44 11 40 1 45 11 41 1 46 12 42 1 47 13 43 1 48 14 44 1 49 15 45 1 50 15 46 1 51 16 47 1 52 18 48 1 53 18 49 1 54 20 50 1 55 20 51 1 56 20 52 1 57 21 53 1 58 27 54 1 59 27 55 1 60 28 56 1 61 28 57 1 62 28 58 1 63 29 59 1 64 29 60 1 65 29 61 1 66 30 62 1 @SUBSTRUCTURE 1 noname 1