@MOLECULE 109374155 77 76 1 SMALL USER_CHARGES @ATOM 1 O1 6.9247 6.5440 2.3746 O.2 1 noname 0.0000 2 O2 -2.6614 5.6665 1.0630 O.2 1 noname 0.0000 3 O3 8.1352 1.6713 1.6928 O.3 1 noname 0.0000 4 N1 3.5810 5.1672 1.5967 N.3 1 noname 0.0000 5 N2 -1.0126 4.4092 0.1097 N.3 1 noname 0.0000 6 N3 6.1108 4.4075 2.6650 N.3 1 noname 0.0000 7 C1 2.3458 5.7660 0.9437 C.3 1 noname 0.0000 8 C2 4.6888 6.2055 1.7045 C.3 1 noname 0.0000 9 C3 1.1460 4.7582 0.8081 C.3 1 noname 0.0000 10 C4 4.0302 4.0254 0.7032 C.3 1 noname 0.0000 11 C5 3.1335 4.7788 3.0040 C.3 1 noname 0.0000 12 C6 -0.0268 5.4039 0.0721 C.3 1 noname 0.0000 13 C7 5.9903 5.7392 2.2983 C.2 1 noname 0.0000 14 C8 -2.1858 -2.8926 1.4676 C.3 1 noname 0.0000 15 C9 -2.9506 -1.6097 1.7788 C.3 1 noname 0.0000 16 C10 -2.9771 -4.0854 2.0041 C.3 1 noname 0.0000 17 C11 -2.1692 -0.4137 1.2486 C.3 1 noname 0.0000 18 C12 -2.2158 -5.3757 1.6953 C.3 1 noname 0.0000 19 C13 -2.9844 0.8304 1.5886 C.3 1 noname 0.0000 20 C14 -3.0043 -6.5727 2.2307 C.3 1 noname 0.0000 21 C15 -2.1927 2.0118 1.0579 C.3 1 noname 0.0000 22 C16 -2.9149 3.3569 1.2636 C.3 1 noname 0.0000 23 C17 -2.2428 -7.8634 1.9218 C.3 1 noname 0.0000 24 C18 -2.1817 4.5438 0.7858 C.2 1 noname 0.0000 25 C19 -3.0305 -9.0618 2.4568 C.3 1 noname 0.0000 26 C20 -2.2703 -10.3537 2.1488 C.3 1 noname 0.0000 27 C21 7.2825 3.6423 2.7118 C.3 1 noname 0.0000 28 C22 -3.0588 -11.5511 2.6842 C.3 1 noname 0.0000 29 C23 6.9803 2.4757 1.7698 C.3 1 noname 0.0000 30 H1 1.9961 6.6536 1.5020 H 1 noname 0.0000 31 H2 2.5750 6.1754 -0.0578 H 1 noname 0.0000 32 H3 4.3262 7.1004 2.2441 H 1 noname 0.0000 33 H4 4.9087 6.6261 0.7027 H 1 noname 0.0000 34 H5 0.8258 4.3770 1.7922 H 1 noname 0.0000 35 H6 1.4417 3.8710 0.2364 H 1 noname 0.0000 36 H7 3.8691 4.4670 3.7594 H 1 noname 0.0000 37 H8 2.3401 4.0340 2.9404 H 1 noname 0.0000 38 H9 2.7011 5.6864 3.4251 H 1 noname 0.0000 39 H10 4.9186 3.5588 1.1289 H 1 noname 0.0000 40 H11 3.2322 3.2867 0.6287 H 1 noname 0.0000 41 H12 4.2625 4.4107 -0.2896 H 1 noname 0.0000 42 H13 -0.3692 6.2761 0.6290 H 1 noname 0.0000 43 H14 0.3141 5.6426 -0.9353 H 1 noname 0.0000 44 H15 -2.0661 -2.9915 0.3887 H 1 noname 0.0000 45 H16 -1.1773 -2.8653 1.8804 H 1 noname 0.0000 46 H17 -3.9294 -1.6451 1.3006 H 1 noname 0.0000 47 H18 -3.0992 -1.4893 2.8519 H 1 noname 0.0000 48 H19 -3.9556 -4.1174 1.5250 H 1 noname 0.0000 49 H20 -3.1262 -4.0089 3.0811 H 1 noname 0.0000 50 H21 -2.0675 -0.4969 0.1665 H 1 noname 0.0000 51 H22 -1.1765 -0.3419 1.6931 H 1 noname 0.0000 52 H23 -2.0918 -5.4753 0.6170 H 1 noname 0.0000 53 H24 -1.2260 -5.3684 2.1518 H 1 noname 0.0000 54 H25 -3.9487 0.7825 1.0826 H 1 noname 0.0000 55 H26 -3.1368 0.9457 2.6617 H 1 noname 0.0000 56 H27 -3.9836 -6.6055 1.7532 H 1 noname 0.0000 57 H28 -3.1547 -6.4960 3.3075 H 1 noname 0.0000 58 H29 -1.9906 1.8665 -0.0033 H 1 noname 0.0000 59 H30 -1.2247 2.0648 1.5562 H 1 noname 0.0000 60 H31 -0.7717 3.5373 -0.2534 H 1 noname 0.0000 61 H32 -3.8950 3.3195 0.7882 H 1 noname 0.0000 62 H33 -3.1355 3.5156 2.3192 H 1 noname 0.0000 63 H34 -2.1182 -7.9627 0.8435 H 1 noname 0.0000 64 H35 -1.2527 -7.8554 2.3777 H 1 noname 0.0000 65 H36 -4.0104 -9.0944 1.9805 H 1 noname 0.0000 66 H37 -3.1807 -8.9848 3.5337 H 1 noname 0.0000 67 H38 5.2816 3.9016 2.7576 H 1 noname 0.0000 68 H39 -2.1455 -10.4536 1.0706 H 1 noname 0.0000 69 H40 -1.2907 -10.3211 2.6258 H 1 noname 0.0000 70 H41 7.4291 3.2638 3.7234 H 1 noname 0.0000 71 H42 8.1726 4.2018 2.4242 H 1 noname 0.0000 72 H43 -2.5166 -12.4708 2.4643 H 1 noname 0.0000 73 H44 -4.0382 -11.5838 2.2070 H 1 noname 0.0000 74 H45 -3.1831 -11.4515 3.7625 H 1 noname 0.0000 75 H46 6.1547 1.8885 2.1719 H 1 noname 0.0000 76 H47 6.7595 2.8501 0.7702 H 1 noname 0.0000 77 H48 7.9669 0.9145 1.0933 H 1 noname 0.0000 @BOND 1 1 13 2 2 2 24 2 3 3 29 1 4 3 77 1 5 4 7 1 6 4 8 1 7 4 10 1 8 4 11 1 9 5 12 1 10 5 24 1 11 5 60 1 12 6 13 1 13 6 27 1 14 6 67 1 15 7 9 1 16 7 30 1 17 7 31 1 18 8 13 1 19 8 32 1 20 8 33 1 21 9 12 1 22 9 34 1 23 9 35 1 24 10 39 1 25 10 40 1 26 10 41 1 27 11 36 1 28 11 37 1 29 11 38 1 30 12 42 1 31 12 43 1 32 14 15 1 33 14 16 1 34 14 44 1 35 14 45 1 36 15 17 1 37 15 46 1 38 15 47 1 39 16 18 1 40 16 48 1 41 16 49 1 42 17 19 1 43 17 50 1 44 17 51 1 45 18 20 1 46 18 52 1 47 18 53 1 48 19 21 1 49 19 54 1 50 19 55 1 51 20 23 1 52 20 56 1 53 20 57 1 54 21 22 1 55 21 58 1 56 21 59 1 57 22 24 1 58 22 61 1 59 22 62 1 60 23 25 1 61 23 63 1 62 23 64 1 63 25 26 1 64 25 65 1 65 25 66 1 66 26 28 1 67 26 68 1 68 26 69 1 69 27 29 1 70 27 70 1 71 27 71 1 72 28 72 1 73 28 73 1 74 28 74 1 75 29 75 1 76 29 76 1 @SUBSTRUCTURE 1 noname 1