@MOLECULE 76968246 80 85 1 SMALL USER_CHARGES @ATOM 1 O1 2.6761 4.4005 1.5692 O.3 1 noname -0.3889 2 O2 0.2881 0.7848 -1.5596 O.3 1 noname -0.3381 3 O3 2.3473 -1.2947 -1.7952 O.2 1 noname -0.3025 4 O4 -0.2934 1.4388 -3.7610 O.3 1 noname -0.3413 5 O5 8.4230 3.6472 4.4263 O.3 1 noname -0.1620 6 O6 -2.7421 2.0104 -1.1979 O.3 1 noname -0.3849 7 O7 -2.4069 4.7037 -2.2508 O.3 1 noname -0.3873 8 O8 -1.1972 4.5837 -4.9570 O.3 1 noname -0.3874 9 O9 10.6121 3.8584 3.8499 O.2 1 noname -0.2577 10 O10 2.4590 1.9438 -4.1869 O.3 1 noname -0.3934 11 C1 3.1244 3.0355 1.6127 C.3 1 noname 0.0739 12 C2 4.6565 2.8258 1.2019 C.3 1 noname 0.0036 13 C3 2.0827 2.1465 0.7919 C.3 1 noname -0.0078 14 C4 2.5732 0.6351 0.6487 C.3 1 noname -0.0203 15 C5 1.4211 -0.4796 0.3157 C.3 1 noname 0.0621 16 C6 4.8381 1.9236 -0.0685 C.3 1 noname -0.0442 17 C7 5.4074 2.2111 2.4717 C.3 1 noname -0.0059 18 C8 3.9029 0.6834 -0.2070 C.3 1 noname -0.0483 19 C9 3.0571 2.7755 3.1336 C.3 1 noname -0.0227 20 C10 0.0786 0.2206 -0.2174 C.3 1 noname 0.1021 21 C11 0.6252 2.3352 1.2873 C.3 1 noname -0.0443 22 C12 4.3708 2.1941 3.6215 C.3 1 noname -0.0429 23 C13 -0.3849 1.3043 0.8022 C.3 1 noname -0.0187 24 C14 5.2944 4.1300 0.6363 C.3 1 noname -0.0563 25 C15 1.0426 -1.3628 1.5839 C.3 1 noname -0.0340 26 C16 1.9368 -1.5977 -0.6541 C.2 1 noname 0.1293 27 C17 6.8027 2.6964 2.8825 C.2 1 noname -0.0084 28 C18 -1.0902 -0.6541 -0.2682 C.2 1 noname -0.0661 29 C19 -0.3366 -2.1165 1.5763 C.3 1 noname -0.0339 30 C20 -1.2708 -1.6937 0.5529 C.2 1 noname -0.0751 31 C21 -0.7832 1.2552 -2.4085 C.3 1 noname 0.1874 32 C22 7.9043 2.5397 1.9709 C.2 1 noname -0.0025 33 C23 7.1161 3.2791 4.1532 C.2 1 noname -0.0002 34 C24 -1.5535 2.4645 -1.8284 C.3 1 noname 0.1334 35 C25 9.2464 2.9320 2.2432 C.2 1 noname 0.0631 36 C26 -1.9111 3.5407 -2.8974 C.3 1 noname 0.1134 37 C27 0.1820 2.7314 -4.2120 C.3 1 noname 0.1124 38 C28 -0.7209 3.9209 -3.7950 C.3 1 noname 0.1112 39 C29 9.4612 3.4939 3.5258 C.2 1 noname 0.1076 40 C30 1.6022 2.9623 -3.6919 C.3 1 noname 0.0722 41 H1 2.0407 2.5967 -0.2143 H 1 noname 0.0335 42 H2 2.9813 0.3662 1.6243 H 1 noname 0.0318 43 H3 4.7610 2.5388 -0.9650 H 1 noname 0.0273 44 H4 5.8713 1.5775 -0.0970 H 1 noname 0.0273 45 H5 5.5324 1.1318 2.3202 H 1 noname 0.0359 46 H6 3.6643 0.5239 -1.2585 H 1 noname 0.0270 47 H7 4.4683 -0.1908 0.1156 H 1 noname 0.0270 48 H8 2.2487 2.0763 3.3473 H 1 noname 0.0296 49 H9 2.9208 3.7384 3.6260 H 1 noname 0.0296 50 H10 0.2788 3.3348 1.0249 H 1 noname 0.0272 51 H11 0.6155 2.2640 2.3749 H 1 noname 0.0272 52 H12 4.2130 1.1679 3.9532 H 1 noname 0.0274 53 H13 4.7407 2.7336 4.4933 H 1 noname 0.0274 54 H14 -1.2669 1.8143 0.4146 H 1 noname 0.0300 55 H15 -0.6593 0.7442 1.6961 H 1 noname 0.0300 56 H16 6.3344 3.9402 0.3709 H 1 noname 0.0237 57 H17 4.7455 4.4483 -0.2499 H 1 noname 0.0237 58 H18 5.2497 4.9138 1.3924 H 1 noname 0.0237 59 H19 1.1197 -0.7554 2.4858 H 1 noname 0.0281 60 H20 1.8298 -2.1034 1.7250 H 1 noname 0.0281 61 H21 2.7768 4.7485 0.6587 H 1 noname 0.2108 62 H22 1.9373 -2.5726 -0.3541 H 1 noname 0.1048 63 H23 -1.7860 -0.4671 -0.9471 H 1 noname 0.0603 64 H24 -0.8055 -2.0260 2.5561 H 1 noname 0.0310 65 H25 -0.1856 -3.1845 1.4195 H 1 noname 0.0310 66 H26 -2.1070 -2.2145 0.4540 H 1 noname 0.0573 67 H27 -1.5555 0.4984 -2.5325 H 1 noname 0.0952 68 H28 7.7103 2.1169 1.0631 H 1 noname 0.0628 69 H29 6.3843 3.4213 4.8494 H 1 noname 0.0905 70 H30 -0.9104 2.9570 -1.0990 H 1 noname 0.0682 71 H31 9.9984 2.8166 1.5638 H 1 noname 0.0686 72 H32 -2.6745 3.1254 -3.5553 H 1 noname 0.0658 73 H33 0.2603 2.6989 -5.2987 H 1 noname 0.0657 74 H34 -0.0746 4.6149 -3.2576 H 1 noname 0.0657 75 H35 -3.2302 2.7766 -0.8304 H 1 noname 0.2108 76 H36 1.5988 2.9364 -2.6022 H 1 noname 0.0591 77 H37 1.9598 3.9345 -4.0311 H 1 noname 0.0591 78 H38 -2.6317 5.3804 -2.9230 H 1 noname 0.2106 79 H39 -1.6812 5.3947 -4.6952 H 1 noname 0.2106 80 H40 3.3687 2.0917 -3.8538 H 1 noname 0.2101 @BOND 1 11 1 1 2 1 61 1 3 20 2 1 4 31 2 1 5 3 26 2 6 4 31 1 7 4 37 1 8 5 33 1 9 5 39 1 10 34 6 1 11 6 75 1 12 36 7 1 13 7 78 1 14 38 8 1 15 8 79 1 16 9 39 2 17 10 40 1 18 10 80 1 19 11 12 1 20 11 13 1 21 11 19 1 22 12 16 1 23 12 17 1 24 12 24 1 25 13 14 1 26 13 21 1 27 13 41 1 28 14 15 1 29 14 18 1 30 14 42 1 31 15 20 1 32 15 25 1 33 15 26 1 34 16 18 1 35 16 43 1 36 16 44 1 37 17 22 1 38 17 27 1 39 17 45 1 40 18 46 1 41 18 47 1 42 19 22 1 43 19 48 1 44 19 49 1 45 20 23 1 46 20 28 1 47 21 23 1 48 21 50 1 49 21 51 1 50 22 52 1 51 22 53 1 52 23 54 1 53 23 55 1 54 24 56 1 55 24 57 1 56 24 58 1 57 25 29 1 58 25 59 1 59 25 60 1 60 26 62 1 61 27 32 1 62 27 33 2 63 28 30 2 64 28 63 1 65 29 30 1 66 29 64 1 67 29 65 1 68 30 66 1 69 31 34 1 70 31 67 1 71 32 35 2 72 32 68 1 73 33 69 1 74 34 36 1 75 34 70 1 76 35 39 1 77 35 71 1 78 36 38 1 79 36 72 1 80 37 38 1 81 37 40 1 82 37 73 1 83 38 74 1 84 40 76 1 85 40 77 1 @SUBSTRUCTURE 1 noname 1