@MOLECULE 66571643 55 58 1 SMALL USER_CHARGES @ATOM 1 O1 1.3117 2.0388 12.6782 O.3 1 noname -0.2192 2 O2 1.6113 4.2319 12.2619 O.2 1 noname -0.2599 3 N1 -5.5225 6.7432 3.7058 N.3 1 noname -0.3130 4 N2 -2.3574 3.9997 6.7718 N.3 1 noname -0.2990 5 C1 -6.9685 6.5280 3.4938 C.3 1 noname 0.0144 6 C2 -7.3683 6.6813 2.0105 C.3 1 noname 0.0230 7 C3 -7.4780 5.3115 2.7115 C.3 1 noname -0.0287 8 C4 -3.6760 6.2446 5.2937 C.3 1 noname -0.0264 9 C5 -5.1657 6.5183 5.1019 C.3 1 noname -0.0016 10 C6 -8.6101 7.4411 1.7009 C.2 1 noname -0.0549 11 C7 -3.3715 6.3762 6.8238 C.3 1 noname -0.0363 12 C8 -3.2541 4.9308 4.5646 C.3 1 noname -0.0363 13 C9 -2.3606 5.3683 7.3961 C.3 1 noname -0.0011 14 C10 -3.0996 3.7142 5.5052 C.3 1 noname -0.0011 15 C11 -9.2951 7.1486 0.4659 C.2 1 noname -0.0613 16 C12 -9.1514 8.4172 2.6203 C.2 1 noname -0.0613 17 C13 -2.7134 3.0030 7.7804 C.3 1 noname 0.0234 18 C14 -10.5570 7.7508 0.1783 C.2 1 noname -0.0623 19 C15 -10.4164 9.0115 2.3394 C.2 1 noname -0.0623 20 C16 -1.7413 3.0436 8.8690 C.2 1 noname -0.0232 21 C17 -11.1078 8.6596 1.1320 C.2 1 noname -0.0669 22 C18 -1.8729 2.1807 9.9508 C.2 1 noname -0.0339 23 C19 -0.6843 3.9451 8.8236 C.2 1 noname -0.0339 24 C20 -0.9474 2.2193 10.9871 C.2 1 noname -0.0036 25 C21 0.2412 3.9838 9.8600 C.2 1 noname -0.0036 26 C22 0.1096 3.1209 10.9418 C.2 1 noname -0.0025 27 C23 1.0351 3.1595 11.9781 C.2 1 noname 0.0834 28 H1 -7.6907 6.9214 4.2276 H 1 noname 0.0471 29 H2 -6.5501 6.6746 1.2904 H 1 noname 0.0368 30 H3 -8.5184 5.1201 2.9744 H 1 noname 0.0289 31 H4 -6.8073 4.6239 2.1962 H 1 noname 0.0289 32 H5 -5.2781 7.6998 3.4416 H 1 noname 0.1225 33 H6 -3.1393 7.0189 4.7454 H 1 noname 0.0316 34 H7 -5.7424 5.6806 5.4939 H 1 noname 0.0430 35 H8 -5.4212 7.4242 5.6517 H 1 noname 0.0430 36 H9 -3.9803 4.6982 3.7858 H 1 noname 0.0283 37 H10 -2.2656 5.1192 4.1457 H 1 noname 0.0283 38 H11 -4.3033 6.3155 7.3862 H 1 noname 0.0283 39 H12 -3.0163 7.3864 7.0272 H 1 noname 0.0283 40 H13 -4.0842 3.3120 5.7437 H 1 noname 0.0430 41 H14 -2.6314 2.8766 4.9880 H 1 noname 0.0430 42 H15 -2.5086 5.2764 8.4721 H 1 noname 0.0430 43 H16 -1.3931 5.8025 7.1441 H 1 noname 0.0430 44 H17 -8.8749 6.5072 -0.2067 H 1 noname 0.0625 45 H18 -8.6342 8.6775 3.4599 H 1 noname 0.0625 46 H19 -3.7069 3.2214 8.1722 H 1 noname 0.0481 47 H20 -2.7111 2.0114 7.3280 H 1 noname 0.0481 48 H21 -11.0530 7.5371 -0.6870 H 1 noname 0.0622 49 H22 -10.8264 9.6808 2.9908 H 1 noname 0.0622 50 H23 -12.0225 9.0723 0.9492 H 1 noname 0.0622 51 H24 -2.6485 1.5192 9.9841 H 1 noname 0.0626 52 H25 -0.5878 4.5783 8.0298 H 1 noname 0.0626 53 H26 -1.0439 1.5861 11.7810 H 1 noname 0.0631 54 H27 1.0168 4.6453 9.8267 H 1 noname 0.0631 55 H28 1.5799 2.1022 13.6187 H 1 noname 0.2216 @BOND 1 1 27 1 2 1 55 1 3 2 27 2 4 5 3 1 5 3 9 1 6 3 32 1 7 4 13 1 8 4 14 1 9 4 17 1 10 5 6 1 11 5 7 1 12 5 28 1 13 6 7 1 14 6 10 1 15 6 29 1 16 7 30 1 17 7 31 1 18 8 9 1 19 8 11 1 20 8 12 1 21 8 33 1 22 9 34 1 23 9 35 1 24 10 15 2 25 10 16 1 26 11 13 1 27 11 38 1 28 11 39 1 29 12 14 1 30 12 36 1 31 12 37 1 32 13 42 1 33 13 43 1 34 14 40 1 35 14 41 1 36 15 18 1 37 15 44 1 38 16 19 2 39 16 45 1 40 17 20 1 41 17 46 1 42 17 47 1 43 18 21 2 44 18 48 1 45 19 21 1 46 19 49 1 47 20 22 2 48 20 23 1 49 21 50 1 50 22 24 1 51 22 51 1 52 23 25 2 53 23 52 1 54 24 26 2 55 24 53 1 56 25 26 1 57 25 54 1 58 26 27 1 @SUBSTRUCTURE 1 noname 1