@MOLECULE 127363 61 66 1 SMALL USER_CHARGES @ATOM 1 O1 6.2835 -0.0533 0.9017 O.2 1 noname -0.2509 2 C1 5.0876 0.2863 0.7711 C.2 1 noname 0.1315 3 N1 4.6518 1.3068 -0.0175 N.3 1 noname -0.0966 4 N2 4.0490 -0.3057 1.3907 N.3 1 noname -0.1028 5 C2 3.3080 1.3732 0.1156 C.2 1 noname 0.0661 6 C3 5.4202 2.1492 -0.9008 C.3 1 noname 0.0261 7 C4 2.9547 0.3733 1.0311 C.2 1 noname 0.0538 8 C5 4.1045 -1.4223 2.2499 C.3 1 noname 0.0008 9 C6 2.3224 2.1842 -0.4835 C.2 1 noname 0.0544 10 C7 5.7046 3.5760 -0.3063 C.3 1 noname -0.0232 11 C8 6.5867 1.4399 -1.6672 C.3 1 noname -0.0232 12 C9 1.6300 0.2095 1.4740 C.2 1 noname 0.0381 13 N3 2.5451 3.0628 -1.5031 N.2 1 noname -0.2159 14 C10 0.9831 2.0151 -0.0080 C.2 1 noname 0.0284 15 C11 7.1344 4.1292 -0.5860 C.3 1 noname 0.0073 16 C12 7.9303 1.6708 -0.9150 C.3 1 noname 0.0073 17 N4 0.7029 1.0673 0.9431 N.2 1 noname -0.2296 18 C13 1.5312 3.7808 -2.0786 C.2 1 noname 0.0261 19 C14 -0.0625 2.7762 -0.5570 C.2 1 noname 0.0051 20 N5 8.2283 3.1046 -0.6088 N.3 1 noname -0.0702 21 C15 1.8350 4.6395 -3.1529 C.2 1 noname -0.0027 22 C16 0.2052 3.6690 -1.5975 C.2 1 noname -0.0011 23 C17 9.4894 3.4777 -0.3517 C.2 1 noname 0.0418 24 C18 3.1330 5.2563 -3.2245 C.2 1 noname 0.0165 25 C19 0.8642 4.9075 -4.1874 C.2 1 noname -0.0083 26 O2 10.4078 2.6298 -0.3685 O.2 1 noname -0.2954 27 C20 9.7907 4.8744 -0.0518 C.3 1 noname 0.0186 28 N6 3.3756 6.0893 -4.2930 N.2 1 noname -0.2409 29 C21 1.1404 5.7784 -5.2735 C.2 1 noname 0.0072 30 C22 10.7761 5.4175 -1.0885 C.3 1 noname -0.0571 31 C23 2.4391 6.3532 -5.2810 C.2 1 noname 0.0346 32 C24 0.4274 5.6568 -6.4605 C.2 1 noname -0.0389 33 C25 2.7943 7.1902 -6.3323 C.2 1 noname -0.0151 34 C26 0.9853 6.0978 -7.6548 C.2 1 noname -0.0590 35 C27 2.0631 7.0503 -7.5572 C.2 1 noname -0.0514 36 H1 4.6713 2.2861 -1.6809 H 1 noname 0.0477 37 H2 4.0878 -1.0845 3.2861 H 1 noname 0.0404 38 H3 3.2455 -2.0669 2.0639 H 1 noname 0.0404 39 H4 5.0233 -1.9785 2.0639 H 1 noname 0.0404 40 H5 5.0250 4.2534 -0.8233 H 1 noname 0.0296 41 H6 5.6434 3.4638 0.7761 H 1 noname 0.0296 42 H7 6.3862 0.3694 -1.6252 H 1 noname 0.0296 43 H8 6.6798 1.9396 -2.6315 H 1 noname 0.0296 44 H9 1.3344 -0.5499 2.1980 H 1 noname 0.0857 45 H10 7.1126 4.5333 -1.5981 H 1 noname 0.0436 46 H11 7.3803 4.7780 0.2547 H 1 noname 0.0436 47 H12 7.8262 1.1914 0.0584 H 1 noname 0.0436 48 H13 8.7231 1.3580 -1.5945 H 1 noname 0.0436 49 H14 -1.0788 2.6742 -0.1765 H 1 noname 0.0646 50 H15 -0.6018 4.2646 -2.0241 H 1 noname 0.0646 51 H16 3.9167 5.0957 -2.4841 H 1 noname 0.0846 52 H17 -0.1164 4.4335 -4.1469 H 1 noname 0.0637 53 H18 8.8528 5.4162 -0.1736 H 1 noname 0.0358 54 H19 10.2969 4.8713 0.9136 H 1 noname 0.0358 55 H20 11.6200 5.8826 -0.5790 H 1 noname 0.0235 56 H21 11.1348 4.5990 -1.7126 H 1 noname 0.0235 57 H22 10.2756 6.1578 -1.7126 H 1 noname 0.0235 58 H23 -0.5694 5.2156 -6.4548 H 1 noname 0.0629 59 H24 3.5991 7.9139 -6.2038 H 1 noname 0.0645 60 H25 0.6034 5.7220 -8.6040 H 1 noname 0.0622 61 H26 2.3269 7.6687 -8.4152 H 1 noname 0.0623 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 5 9 1 9 5 7 2 10 6 10 1 11 6 11 1 12 7 12 1 13 9 13 2 14 9 14 1 15 10 15 1 16 11 16 1 17 12 17 2 18 13 18 1 19 14 19 2 20 14 17 1 21 15 20 1 22 16 20 1 23 18 21 1 24 18 22 2 25 19 22 1 26 20 23 1 27 21 24 1 28 21 25 2 29 23 26 2 30 23 27 1 31 24 28 2 32 25 29 1 33 27 30 1 34 28 31 1 35 29 32 2 36 29 31 1 37 31 33 2 38 32 34 1 39 33 35 1 40 34 35 2 41 6 36 1 42 8 37 1 43 8 38 1 44 8 39 1 45 10 40 1 46 10 41 1 47 11 42 1 48 11 43 1 49 12 44 1 50 15 45 1 51 15 46 1 52 16 47 1 53 16 48 1 54 19 49 1 55 22 50 1 56 24 51 1 57 25 52 1 58 27 53 1 59 27 54 1 60 30 55 1 61 30 56 1 62 30 57 1 63 32 58 1 64 33 59 1 65 34 60 1 66 35 61 1 @SUBSTRUCTURE 1 noname 1