@MOLECULE 76971122 49 51 1 SMALL USER_CHARGES @ATOM 1 O1 -0.4777 -1.5207 0.4011 O.3 1 noname -0.2478 2 O2 -0.2459 -4.7194 -1.3361 O.3 1 noname -0.3892 3 O3 0.3625 0.5853 -1.2901 O.3 1 noname -0.1901 4 O4 -3.1564 -1.1352 1.7272 O.3 1 noname -0.3750 5 O5 -3.7739 2.9651 -0.3788 O.3 1 noname -0.2732 6 O6 -1.9536 3.8285 -1.8850 O.2 1 noname -0.2915 7 N1 0.6777 -5.4849 1.2352 N.3 1 noname -0.3093 8 C1 0.4465 -6.0284 2.5726 C.3 1 noname 0.0099 9 C2 -0.1635 -4.3058 1.0362 C.3 1 noname 0.0241 10 C3 0.0784 -3.7370 -0.3634 C.3 1 noname 0.0904 11 C4 1.3269 -7.2623 2.7808 C.3 1 noname -0.0474 12 C5 0.7959 -4.9699 3.6206 C.3 1 noname -0.0474 13 C6 -1.0251 -6.4217 2.7159 C.3 1 noname -0.0474 14 C7 -0.8019 -2.5031 -0.5716 C.3 1 noname 0.0809 15 C8 -1.2544 -0.4319 0.2174 C.2 1 noname 0.0925 16 C9 -0.8546 0.6397 -0.6332 C.2 1 noname 0.0982 17 C10 -2.5185 -0.2938 0.8646 C.2 1 noname 0.0786 18 C11 -1.7010 1.7907 -0.8316 C.2 1 noname 0.0718 19 C12 -3.3390 0.8226 0.6716 C.2 1 noname 0.0410 20 C13 -2.9679 1.8992 -0.1868 C.2 1 noname 0.0628 21 C14 -1.2396 2.8195 -1.6984 C.2 1 noname 0.1009 22 C15 -4.4976 0.6431 1.4385 C.2 1 noname 0.0157 23 C16 0.8121 1.5794 -2.1341 C.2 1 noname 0.0159 24 C17 0.0117 2.7246 -2.3544 C.2 1 noname 0.0673 25 C18 -4.3490 -0.5872 2.0848 C.2 1 noname 0.0214 26 C19 2.1069 1.4503 -2.7964 C.3 1 noname -0.0172 27 H1 -1.2119 -4.5860 1.1383 H 1 noname 0.0455 28 H2 0.0854 -3.5517 1.7829 H 1 noname 0.0455 29 H3 1.6607 -5.2221 1.1394 H 1 noname 0.1228 30 H4 1.1268 -3.4568 -0.4655 H 1 noname 0.0638 31 H5 -1.1974 -6.8270 3.7130 H 1 noname 0.0249 32 H6 -1.6522 -5.5427 2.5676 H 1 noname 0.0249 33 H7 -1.2740 -7.1758 1.9692 H 1 noname 0.0249 34 H8 0.6236 -5.3751 4.6177 H 1 noname 0.0249 35 H9 0.1688 -4.0908 3.4723 H 1 noname 0.0249 36 H10 1.8443 -4.6897 3.5185 H 1 noname 0.0249 37 H11 1.1545 -7.6675 3.7779 H 1 noname 0.0249 38 H12 1.0780 -8.0164 2.0341 H 1 noname 0.0249 39 H13 2.3753 -6.9821 2.6787 H 1 noname 0.0249 40 H14 -1.8503 -2.7833 -0.4695 H 1 noname 0.0599 41 H15 -0.6296 -2.0979 -1.5687 H 1 noname 0.0599 42 H16 -0.0909 -4.3551 -2.2326 H 1 noname 0.2106 43 H17 -5.2898 1.2815 1.5106 H 1 noname 0.0652 44 H18 0.3302 3.4689 -2.9748 H 1 noname 0.0688 45 H19 -5.0260 -1.0067 2.7221 H 1 noname 0.0901 46 H20 2.1081 0.5568 -3.4208 H 1 noname 0.0300 47 H21 2.2864 2.3278 -3.4175 H 1 noname 0.0300 48 H22 2.8927 1.3698 -2.0453 H 1 noname 0.0300 49 H23 -4.5931 2.8542 0.1475 H 1 noname 0.2182 @BOND 1 1 14 1 2 1 15 1 3 10 2 1 4 2 42 1 5 3 16 1 6 3 23 1 7 4 17 1 8 4 25 1 9 5 20 1 10 5 49 1 11 6 21 2 12 7 8 1 13 7 9 1 14 7 29 1 15 8 11 1 16 8 12 1 17 8 13 1 18 9 10 1 19 9 27 1 20 9 28 1 21 10 14 1 22 10 30 1 23 11 37 1 24 11 38 1 25 11 39 1 26 12 34 1 27 12 35 1 28 12 36 1 29 13 31 1 30 13 32 1 31 13 33 1 32 14 40 1 33 14 41 1 34 15 16 1 35 15 17 2 36 16 18 2 37 17 19 1 38 18 20 1 39 18 21 1 40 19 20 2 41 19 22 1 42 21 24 1 43 22 25 2 44 22 43 1 45 23 24 2 46 23 26 1 47 24 44 1 48 25 45 1 49 26 46 1 50 26 47 1 51 26 48 1 @SUBSTRUCTURE 1 noname 1