@MOLECULE 91865095 43 47 1 SMALL USER_CHARGES @ATOM 1 O1 0.4096 5.4258 -2.4057 O.3 1 noname -0.3780 2 O2 1.9700 3.1800 0.8205 O.2 1 noname -0.2616 3 O3 -1.9104 0.7401 -0.6411 O.2 1 noname -0.2616 4 N1 0.4088 1.6618 1.8006 N.3 1 noname -0.0884 5 N2 -0.6111 0.9345 1.3807 N.3 1 noname -0.0884 6 C1 0.1578 2.0974 -0.4926 C.3 1 noname 0.1123 7 C2 0.7805 4.2338 -1.7118 C.3 1 noname 0.0589 8 C3 -0.3837 3.3791 -1.1873 C.3 1 noname -0.0070 9 C4 1.5573 3.4903 -2.8057 C.3 1 noname -0.0245 10 C5 -0.9359 1.1833 0.0041 C.2 1 noname 0.1635 11 C6 0.9850 2.4139 0.7476 C.2 1 noname 0.1635 12 C7 2.4766 4.5796 -3.3011 C.3 1 noname -0.0271 13 C8 1.5867 5.8207 -3.1389 C.3 1 noname 0.0471 14 C9 -1.2876 0.0470 2.2129 C.2 1 noname 0.0028 15 C10 0.8404 1.7126 3.1208 C.2 1 noname 0.0028 16 C11 -0.8765 -0.0352 3.5928 C.2 1 noname -0.0031 17 C12 0.1685 0.8513 4.0715 C.2 1 noname -0.0031 18 C13 -2.3693 -0.7831 1.7368 C.2 1 noname -0.0198 19 C14 1.8616 2.6248 3.5683 C.2 1 noname -0.0198 20 C15 -1.5243 -0.9815 4.4715 C.2 1 noname -0.0359 21 C16 0.5173 0.9470 5.4609 C.2 1 noname -0.0359 22 C17 2.1803 2.6903 4.9438 C.2 1 noname -0.0494 23 C18 -3.0015 -1.6866 2.6268 C.2 1 noname -0.0494 24 C19 1.5113 1.8621 5.8837 C.2 1 noname -0.0509 25 C20 -2.5766 -1.7903 3.9754 C.2 1 noname -0.0509 26 H1 0.7801 1.6613 -1.2740 H 1 noname 0.0496 27 H2 1.3794 4.5297 -0.8358 H 1 noname 0.0603 28 H3 -1.0301 3.0964 -2.0182 H 1 noname 0.0306 29 H4 -0.9678 3.9287 -0.4492 H 1 noname 0.0306 30 H5 0.8738 3.2009 -3.6039 H 1 noname 0.0294 31 H6 2.0790 2.6022 -2.4492 H 1 noname 0.0294 32 H7 2.6906 4.4216 -4.3581 H 1 noname 0.0291 33 H8 3.3510 4.6566 -2.6549 H 1 noname 0.0291 34 H9 1.2954 6.1900 -4.1222 H 1 noname 0.0566 35 H10 2.1583 6.5819 -2.6078 H 1 noname 0.0566 36 H11 2.3506 3.2183 2.8982 H 1 noname 0.0640 37 H12 -2.6762 -0.7195 0.7661 H 1 noname 0.0640 38 H13 0.0476 0.3541 6.1452 H 1 noname 0.0629 39 H14 -1.2259 -1.0669 5.4431 H 1 noname 0.0629 40 H15 2.8984 3.3396 5.2649 H 1 noname 0.0623 41 H16 -3.7704 -2.2683 2.2938 H 1 noname 0.0623 42 H17 1.7495 1.9272 6.8733 H 1 noname 0.0622 43 H18 -3.0348 -2.4565 4.5972 H 1 noname 0.0622 @BOND 1 1 7 1 2 1 13 1 3 2 11 2 4 3 10 2 5 4 5 1 6 4 11 1 7 4 15 1 8 5 10 1 9 5 14 1 10 6 8 1 11 6 10 1 12 6 11 1 13 6 26 1 14 7 8 1 15 7 9 1 16 7 27 1 17 8 28 1 18 8 29 1 19 9 12 1 20 9 30 1 21 9 31 1 22 12 13 1 23 12 32 1 24 12 33 1 25 13 34 1 26 13 35 1 27 14 16 1 28 14 18 2 29 15 17 1 30 15 19 2 31 16 17 1 32 16 20 2 33 17 21 2 34 18 23 1 35 18 37 1 36 19 22 1 37 19 36 1 38 20 25 1 39 20 39 1 40 21 24 1 41 21 38 1 42 22 24 2 43 22 40 1 44 23 25 2 45 23 41 1 46 24 42 1 47 25 43 1 @SUBSTRUCTURE 1 noname 1