@MOLECULE 70695622 93 96 1 SMALL USER_CHARGES @ATOM 1 O1 2.7880 9.4130 -3.2413 O.3 1 noname -0.3413 2 O2 3.3638 7.1977 -2.4526 O.3 1 noname -0.3432 3 O3 2.2003 9.6342 -0.0348 O.3 1 noname -0.3387 4 O4 2.8007 6.8499 0.4156 O.3 1 noname -0.3783 5 O5 2.7671 11.7828 0.6986 O.3 1 noname -0.3423 6 O6 3.0402 9.3937 -6.7865 O.3 1 noname -0.3874 7 O7 7.0343 10.9667 -4.6111 O.3 1 noname -0.3883 8 O8 2.8477 12.3479 -4.6106 O.3 1 noname -0.3879 9 O9 2.0513 13.8534 -1.3844 O.3 1 noname -0.3884 10 O10 -0.5241 13.2567 1.1451 O.3 1 noname -0.3874 11 O11 3.1980 12.2631 3.5023 O.3 1 noname -0.3934 12 O12 -0.7840 8.1632 3.4028 O.2 1 noname -0.2841 13 N1 5.8275 8.6564 -3.5704 N.2 1 noname -0.2583 14 N2 5.4281 12.0504 -6.9612 N.2 1 noname -0.2583 15 N3 -0.2799 11.0983 -0.6913 N.3 1 noname -0.3102 16 N4 -0.0016 7.4118 0.8907 N.2 1 noname -0.2666 17 N5 -1.1696 7.1779 1.3692 N.3 1 noname 0.0608 18 N6 7.0585 7.3736 -2.2038 N.3 1 noname -0.1338 19 N7 6.4354 9.3846 -1.4706 N.3 1 noname -0.1338 20 N8 6.3336 13.2879 -8.5863 N.3 1 noname -0.1338 21 N9 6.1065 14.2037 -6.5569 N.3 1 noname -0.1338 22 N10 -5.3046 6.2638 3.9554 N.2 1 noname -0.2352 23 C1 3.6027 9.2866 -4.4141 C.3 1 noname 0.1143 24 C2 2.0273 8.6594 -1.0881 C.3 1 noname 0.1479 25 C3 1.8348 7.1971 -0.6374 C.3 1 noname 0.1579 26 C4 3.1474 8.5809 -2.1170 C.3 1 noname 0.1879 27 C5 5.0562 9.7468 -4.0374 C.3 1 noname 0.1098 28 C6 2.8843 10.0924 -5.5450 C.3 1 noname 0.1106 29 C7 5.7961 10.4856 -5.1685 C.3 1 noname 0.1042 30 C8 3.3900 11.5546 -5.6815 C.3 1 noname 0.1076 31 C9 2.1013 6.5330 -2.0722 C.3 1 noname 0.0947 32 C10 4.9543 11.6983 -5.6887 C.3 1 noname 0.1094 33 C11 2.3183 11.0145 -0.4402 C.3 1 noname 0.1765 34 C12 1.0519 11.5904 -1.1704 C.3 1 noname 0.0871 35 C13 0.9408 13.1088 -0.8627 C.3 1 noname 0.1028 36 C14 2.3778 4.9751 -1.9966 C.3 1 noname -0.0352 37 C15 0.4781 6.9140 -0.1765 C.2 1 noname 0.0425 38 C16 0.8283 13.3507 0.6788 C.3 1 noname 0.1102 39 C17 1.7427 12.3831 1.5155 C.3 1 noname 0.1123 40 C18 2.4352 13.1343 2.6757 C.3 1 noname 0.0722 41 C19 6.4265 8.4937 -2.4395 C.2 1 noname -0.1420 42 C20 5.9448 13.1634 -7.3437 C.2 1 noname -0.1420 43 C21 -1.0695 9.9371 -1.0960 C.3 1 noname -0.0158 44 C22 -1.5150 7.5017 2.6216 C.2 1 noname 0.0559 45 C23 -2.7956 7.0770 3.0678 C.2 1 noname 0.0103 46 C24 -3.2906 5.7830 2.7570 C.2 1 noname 0.0194 47 C25 -3.6134 7.9569 3.8194 C.2 1 noname 0.0194 48 C26 -4.5583 5.3954 3.2236 C.2 1 noname 0.0130 49 C27 -4.8708 7.5147 4.2612 C.2 1 noname 0.0130 50 H1 3.5860 8.2343 -4.7258 H 1 noname 0.0656 51 H2 1.1753 8.9136 -1.6960 H 1 noname 0.0694 52 H3 4.0153 8.9669 -1.6213 H 1 noname 0.0952 53 H4 4.9410 10.5008 -3.2491 H 1 noname 0.0608 54 H5 1.8028 10.1372 -5.3408 H 1 noname 0.0656 55 H6 6.0219 9.7703 -5.9695 H 1 noname 0.0647 56 H7 2.9708 11.9652 -6.6081 H 1 noname 0.0652 57 H8 1.2200 6.7590 -2.8406 H 1 noname 0.0636 58 H9 5.1640 12.4958 -4.9706 H 1 noname 0.0608 59 H10 3.1815 11.1100 -1.1035 H 1 noname 0.0940 60 H11 1.1736 11.4783 -2.2450 H 1 noname 0.0546 61 H12 0.0390 13.5085 -1.3401 H 1 noname 0.0647 62 H13 1.4605 4.4705 -1.6738 H 1 noname 0.0258 63 H14 2.6297 4.6159 -3.0029 H 1 noname 0.0258 64 H15 3.2081 4.7243 -1.2983 H 1 noname 0.0258 65 H16 -0.0846 6.3237 -0.7643 H 1 noname 0.0838 66 H17 1.0868 14.3990 0.8587 H 1 noname 0.0656 67 H18 1.1439 11.5770 1.9563 H 1 noname 0.0657 68 H19 3.7054 7.0192 0.0718 H 1 noname 0.2116 69 H20 2.5591 9.9239 -7.4579 H 1 noname 0.2106 70 H21 7.4977 11.4512 -5.3253 H 1 noname 0.2106 71 H22 1.8709 12.3170 -4.7023 H 1 noname 0.2106 72 H23 -0.3026 11.1213 0.3191 H 1 noname 0.1224 73 H24 1.6832 13.6304 3.2923 H 1 noname 0.0591 74 H25 3.0997 13.8916 2.2573 H 1 noname 0.0591 75 H26 2.0395 13.7374 -2.3609 H 1 noname 0.2106 76 H27 -0.8374 12.3439 0.9698 H 1 noname 0.2106 77 H28 -1.9930 9.9062 -0.5178 H 1 noname 0.0391 78 H29 -1.3075 10.0115 -2.1571 H 1 noname 0.0391 79 H30 -0.4970 9.0274 -0.9150 H 1 noname 0.0391 80 H31 3.6177 12.7797 4.2217 H 1 noname 0.2101 81 H32 -1.8703 6.7714 0.8339 H 1 noname 0.1593 82 H33 6.9763 6.7880 -2.9727 H 1 noname 0.1267 83 H34 6.6722 6.9418 -1.4258 H 1 noname 0.1267 84 H35 6.9472 9.0422 -0.7211 H 1 noname 0.1267 85 H36 5.5251 9.5622 -1.1863 H 1 noname 0.1267 86 H37 6.1600 12.4615 -9.0637 H 1 noname 0.1267 87 H38 5.8452 14.0129 -9.0068 H 1 noname 0.1267 88 H39 6.5134 14.9278 -7.0578 H 1 noname 0.1267 89 H40 5.2439 14.4898 -6.2178 H 1 noname 0.1267 90 H41 -2.7381 5.1248 2.1972 H 1 noname 0.0646 91 H42 -3.3045 8.9111 4.0234 H 1 noname 0.0646 92 H43 -4.9194 4.4633 3.0128 H 1 noname 0.0839 93 H44 -5.4584 8.1413 4.8090 H 1 noname 0.0839 @BOND 1 23 1 1 2 26 1 1 3 2 26 1 4 2 31 1 5 24 3 1 6 33 3 1 7 25 4 1 8 4 68 1 9 5 33 1 10 5 39 1 11 28 6 1 12 6 69 1 13 29 7 1 14 7 70 1 15 30 8 1 16 8 71 1 17 35 9 1 18 9 75 1 19 38 10 1 20 10 76 1 21 11 40 1 22 11 80 1 23 12 44 2 24 27 13 1 25 13 41 2 26 32 14 1 27 14 42 2 28 34 15 1 29 15 43 1 30 15 72 1 31 16 17 1 32 16 37 2 33 17 44 1 34 17 81 1 35 18 41 1 36 18 82 1 37 18 83 1 38 19 41 1 39 19 84 1 40 19 85 1 41 20 42 1 42 20 86 1 43 20 87 1 44 21 42 1 45 21 88 1 46 21 89 1 47 22 48 2 48 22 49 1 49 23 27 1 50 23 28 1 51 23 50 1 52 24 25 1 53 24 26 1 54 24 51 1 55 25 31 1 56 25 37 1 57 26 52 1 58 27 29 1 59 27 53 1 60 28 30 1 61 28 54 1 62 29 32 1 63 29 55 1 64 30 32 1 65 30 56 1 66 31 36 1 67 31 57 1 68 32 58 1 69 33 34 1 70 33 59 1 71 34 35 1 72 34 60 1 73 35 38 1 74 35 61 1 75 36 62 1 76 36 63 1 77 36 64 1 78 37 65 1 79 38 39 1 80 38 66 1 81 39 40 1 82 39 67 1 83 40 73 1 84 40 74 1 85 43 77 1 86 43 78 1 87 43 79 1 88 44 45 1 89 45 46 2 90 45 47 1 91 46 48 1 92 46 90 1 93 47 49 2 94 47 91 1 95 48 92 1 96 49 93 1 @SUBSTRUCTURE 1 noname 1