@MOLECULE 71587004 52 54 1 SMALL USER_CHARGES @ATOM 1 O1 0.1108 -2.3192 0.5904 O.2 1 noname 0.0000 2 O2 -2.9353 1.9217 0.2800 O.2 1 noname 0.0000 3 N1 4.6726 -4.3259 -2.5257 N.3 1 noname 0.0000 4 N2 2.3993 -0.9622 0.1158 N.3 1 noname 0.0000 5 N3 -0.7659 3.6336 -0.0538 N.3 1 noname 0.0000 6 C1 3.8401 -3.1250 -2.5730 C.3 1 noname 0.0000 7 C2 3.5437 -2.6535 -1.1480 C.3 1 noname 0.0000 8 C3 4.9559 -4.7765 -3.8874 C.3 1 noname 0.0000 9 C4 3.9660 -5.3805 -1.8006 C.3 1 noname 0.0000 10 C5 5.9285 -4.0217 -1.8419 C.3 1 noname 0.0000 11 C6 2.6725 -1.3968 -1.1975 C.3 1 noname 0.0000 12 C7 1.6363 0.1384 0.0724 C.2 1 noname 0.0000 13 C8 0.2177 0.0464 0.0699 C.2 1 noname 0.0000 14 C9 -0.6176 1.2331 0.0046 C.2 1 noname 0.0000 15 C10 2.2226 1.4371 0.0275 C.2 1 noname 0.0000 16 C11 -0.0139 2.5250 -0.0208 C.2 1 noname 0.0000 17 C12 1.4151 2.6083 -0.0100 C.2 1 noname 0.0000 18 C13 -0.3635 -1.3145 0.0177 C.2 1 noname 0.0000 19 C14 -1.5910 -1.3099 -0.8139 C.2 1 noname 0.0000 20 C15 -2.0978 1.1033 -0.1575 C.2 1 noname 0.0000 21 C16 -2.4377 -0.1347 -0.9117 C.2 1 noname 0.0000 22 C17 2.0563 3.9197 -0.0379 C.3 1 noname 0.0000 23 C18 -1.9481 -2.5131 -1.4800 C.2 1 noname 0.0000 24 C19 -3.5929 -0.1377 -1.7459 C.2 1 noname 0.0000 25 C20 -3.1534 -2.5373 -2.2450 C.2 1 noname 0.0000 26 C21 -3.9540 -1.3561 -2.4025 C.2 1 noname 0.0000 27 H1 2.9038 -3.3519 -3.0828 H 1 noname 0.0000 28 H2 4.3670 -2.3388 -3.1137 H 1 noname 0.0000 29 H3 3.0169 -3.4398 -0.6073 H 1 noname 0.0000 30 H4 4.4801 -2.4267 -0.6382 H 1 noname 0.0000 31 H5 5.5765 -5.6718 -3.8522 H 1 noname 0.0000 32 H6 4.0195 -5.0033 -4.3972 H 1 noname 0.0000 33 H7 5.4827 -3.9902 -4.4281 H 1 noname 0.0000 34 H8 4.5866 -6.2759 -1.7653 H 1 noname 0.0000 35 H9 3.0296 -5.6074 -2.3104 H 1 noname 0.0000 36 H10 3.7548 -5.0446 -0.7853 H 1 noname 0.0000 37 H11 6.5492 -4.9170 -1.8067 H 1 noname 0.0000 38 H12 5.7174 -3.6858 -0.8267 H 1 noname 0.0000 39 H13 6.4554 -3.2354 -2.3826 H 1 noname 0.0000 40 H14 1.7362 -1.6236 -1.7073 H 1 noname 0.0000 41 H15 3.1994 -0.6105 -1.7381 H 1 noname 0.0000 42 H16 3.2326 -0.7604 0.5695 H 1 noname 0.0000 43 H17 3.2385 1.5285 0.0221 H 1 noname 0.0000 44 H18 2.6694 4.0434 0.8548 H 1 noname 0.0000 45 H19 1.2927 4.6970 -0.0649 H 1 noname 0.0000 46 H20 2.6855 3.9976 -0.9245 H 1 noname 0.0000 47 H21 -1.3565 -3.3413 -1.4131 H 1 noname 0.0000 48 H22 -4.1488 0.7083 -1.8717 H 1 noname 0.0000 49 H23 -1.7042 3.3878 -0.0564 H 1 noname 0.0000 50 H24 -0.5618 4.1389 -0.8563 H 1 noname 0.0000 51 H25 -3.4503 -3.4075 -2.6866 H 1 noname 0.0000 52 H26 -4.7884 -1.3860 -2.9883 H 1 noname 0.0000 @BOND 1 1 18 2 2 2 20 2 3 3 6 1 4 3 8 1 5 3 9 1 6 3 10 1 7 4 11 1 8 4 12 1 9 4 42 1 10 5 16 1 11 5 49 1 12 5 50 1 13 6 7 1 14 6 27 1 15 6 28 1 16 7 11 1 17 7 29 1 18 7 30 1 19 8 31 1 20 8 32 1 21 8 33 1 22 9 34 1 23 9 35 1 24 9 36 1 25 10 37 1 26 10 38 1 27 10 39 1 28 11 40 1 29 11 41 1 30 12 13 2 31 12 15 1 32 13 14 1 33 13 18 1 34 14 16 2 35 14 20 1 36 15 17 2 37 15 43 1 38 16 17 1 39 17 22 1 40 18 19 1 41 19 21 1 42 19 23 2 43 20 21 1 44 21 24 2 45 22 44 1 46 22 45 1 47 22 46 1 48 23 25 1 49 23 47 1 50 24 26 1 51 24 48 1 52 25 26 2 53 25 51 1 54 26 52 1 @SUBSTRUCTURE 1 noname 1