@MOLECULE 119058028 65 69 1 SMALL USER_CHARGES @ATOM 1 O1 2.5229 -5.4837 -0.5774 O.3 1 noname -0.3131 2 O2 2.4799 -5.5820 1.7048 O.3 1 noname -0.2305 3 O3 3.3279 -7.3530 0.5640 O.3 1 noname -0.3306 4 O4 -0.4435 4.3821 1.7483 O.2 1 noname -0.3012 5 O5 1.8323 -1.2692 2.6074 O.3 1 noname -0.2099 6 O6 -0.1476 -2.0655 1.6533 O.2 1 noname -0.2580 7 C1 2.2620 -2.9838 -1.0704 C.3 1 noname 0.0061 8 C2 3.1592 -1.8001 -0.5516 C.3 1 noname -0.0296 9 C3 2.8136 -0.3163 -0.9984 C.3 1 noname -0.0342 10 C4 2.7868 -4.1406 -0.0817 C.3 1 noname 0.1261 11 C5 1.2580 -0.0719 -0.7576 C.3 1 noname -0.0316 12 C6 0.7592 -2.5834 -1.0744 C.3 1 noname -0.0441 13 C7 4.5724 -2.4101 -0.5857 C.3 1 noname -0.0463 14 C8 4.3505 -3.8690 -0.0774 C.3 1 noname -0.0165 15 C9 0.4449 -1.1306 -1.5660 C.3 1 noname -0.0489 16 C10 0.7819 1.4389 -0.9153 C.3 1 noname -0.0163 17 C11 3.6489 0.7755 -0.2229 C.3 1 noname -0.0461 18 C12 2.4153 -3.4067 -2.5791 C.3 1 noname -0.0562 19 C13 2.2681 -4.3250 1.2961 C.2 1 noname 0.0416 20 C14 3.1382 2.2175 -0.4703 C.3 1 noname -0.0310 21 C15 1.7097 2.3503 -0.1986 C.2 1 noname -0.0360 22 C16 -0.7125 1.5857 -0.4552 C.3 1 noname -0.0392 23 C17 2.3163 -6.3626 0.5343 C.3 1 noname 0.2851 24 C18 -1.1453 2.9844 0.0300 C.3 1 noname 0.0107 25 C19 1.2806 3.2958 0.6761 C.2 1 noname 0.0217 26 C20 1.5270 -3.6175 2.1932 C.2 1 noname 0.1043 27 C21 -0.0789 3.5704 0.8740 C.2 1 noname 0.0933 28 C22 0.9452 -7.0649 0.4613 C.3 1 noname 0.0182 29 C23 0.9892 -2.2980 2.1183 C.2 1 noname 0.1092 30 C24 4.5972 -6.7294 0.6916 C.3 1 noname 0.0414 31 C25 1.2662 -0.0980 3.1768 C.3 1 noname 0.0456 32 H1 3.0131 -1.7073 0.5159 H 1 noname 0.0312 33 H2 3.0660 -0.1695 -2.0584 H 1 noname 0.0309 34 H3 1.0849 -0.2879 0.2957 H 1 noname 0.0312 35 H4 0.1941 -3.2992 -1.6715 H 1 noname 0.0273 36 H5 0.4460 -2.6131 -0.0308 H 1 noname 0.0273 37 H6 4.9329 -2.4345 -1.6141 H 1 noname 0.0271 38 H7 5.2945 -1.8531 0.0114 H 1 noname 0.0271 39 H8 4.8426 -4.5681 -0.7536 H 1 noname 0.0300 40 H9 4.7186 -4.0066 0.9393 H 1 noname 0.0300 41 H10 -0.6211 -0.9322 -1.4552 H 1 noname 0.0270 42 H11 0.7030 -1.0190 -2.6191 H 1 noname 0.0270 43 H12 0.7707 1.6980 -1.9768 H 1 noname 0.0352 44 H13 3.6255 0.5600 0.8453 H 1 noname 0.0273 45 H14 4.7020 0.7014 -0.4942 H 1 noname 0.0273 46 H15 1.7375 -4.2324 -2.7956 H 1 noname 0.0237 47 H16 2.1725 -2.5595 -3.2204 H 1 noname 0.0237 48 H17 3.4422 -3.7211 -2.7658 H 1 noname 0.0237 49 H18 3.3396 2.5021 -1.5030 H 1 noname 0.0313 50 H19 3.7054 2.9278 0.1313 H 1 noname 0.0313 51 H20 -1.3736 1.2590 -1.2579 H 1 noname 0.0277 52 H21 -0.8109 0.9362 0.4146 H 1 noname 0.0277 53 H22 -1.3225 3.6289 -0.8310 H 1 noname 0.0350 54 H23 -2.1030 2.9756 0.5504 H 1 noname 0.0350 55 H24 1.9370 3.8329 1.2030 H 1 noname 0.0659 56 H25 1.2807 -4.0879 3.0282 H 1 noname 0.0712 57 H26 0.8276 -7.7225 1.3226 H 1 noname 0.0313 58 H27 0.1529 -6.3163 0.4649 H 1 noname 0.0313 59 H28 0.8861 -7.6521 -0.4550 H 1 noname 0.0313 60 H29 5.3759 -7.4918 0.7145 H 1 noname 0.0531 61 H30 4.7631 -6.0661 -0.1572 H 1 noname 0.0531 62 H31 4.6270 -6.1518 1.6155 H 1 noname 0.0531 63 H32 1.5860 0.7742 2.6066 H 1 noname 0.0536 64 H33 0.1789 -0.1703 3.1508 H 1 noname 0.0536 65 H34 1.5992 0.0013 4.2099 H 1 noname 0.0536 @BOND 1 10 1 1 2 1 23 1 3 2 19 1 4 2 23 1 5 3 23 1 6 3 30 1 7 4 27 2 8 5 29 1 9 5 31 1 10 6 29 2 11 7 8 1 12 7 10 1 13 7 12 1 14 7 18 1 15 8 9 1 16 8 13 1 17 8 32 1 18 9 11 1 19 9 17 1 20 9 33 1 21 10 14 1 22 10 19 1 23 11 15 1 24 11 16 1 25 11 34 1 26 12 15 1 27 12 35 1 28 12 36 1 29 13 14 1 30 13 37 1 31 13 38 1 32 14 39 1 33 14 40 1 34 15 41 1 35 15 42 1 36 16 21 1 37 16 22 1 38 16 43 1 39 17 20 1 40 17 44 1 41 17 45 1 42 18 46 1 43 18 47 1 44 18 48 1 45 19 26 2 46 20 21 1 47 20 49 1 48 20 50 1 49 21 25 2 50 22 24 1 51 22 51 1 52 22 52 1 53 23 28 1 54 24 27 1 55 24 53 1 56 24 54 1 57 25 27 1 58 25 55 1 59 26 29 1 60 26 56 1 61 28 57 1 62 28 58 1 63 28 59 1 64 30 60 1 65 30 61 1 66 30 62 1 67 31 63 1 68 31 64 1 69 31 65 1 @SUBSTRUCTURE 1 noname 1