@MOLECULE 118704586 70 70 1 SMALL USER_CHARGES @ATOM 1 O1 -3.2109 -1.5281 -0.5611 O.3 1 noname 0.0000 2 O2 1.9583 -2.5742 -2.1039 O.3 1 noname 0.0000 3 O3 1.9623 1.9399 2.3008 O.3 1 noname 0.0000 4 O4 -8.2852 -0.0834 3.6443 O.3 1 noname 0.0000 5 O5 -3.6839 4.1877 4.2478 O.3 1 noname 0.0000 6 O6 -2.7082 -3.3539 0.6580 O.2 1 noname 0.0000 7 O7 1.4629 1.2257 0.2241 O.2 1 noname 0.0000 8 O8 -0.1000 -2.5324 -1.1905 O.2 1 noname 0.0000 9 O9 -6.8693 1.1068 4.9293 O.2 1 noname 0.0000 10 O10 -2.7261 2.1534 4.3771 O.2 1 noname 0.0000 11 O11 -1.0200 -7.8703 4.1668 O.3 1 noname 0.0000 12 N1 -2.2899 -1.3182 1.6177 N.3 1 noname 0.0000 13 N2 0.4591 -1.0713 0.8727 N.3 1 noname 0.0000 14 N3 -4.7312 0.7635 3.5098 N.3 1 noname 0.0000 15 C1 -0.0754 -2.3267 1.3979 C.3 1 noname 0.0000 16 C2 -1.2395 -2.0288 2.3450 C.3 1 noname 0.0000 17 C3 -3.4023 -1.0335 2.5228 C.3 1 noname 0.0000 18 C4 -2.7400 -2.1079 0.5635 C.2 1 noname 0.0000 19 C5 -3.6189 0.4789 2.6047 C.3 1 noname 0.0000 20 C6 1.5714 -1.3560 -0.0323 C.3 1 noname 0.0000 21 C7 0.9318 -0.2419 1.9800 C.3 1 noname 0.0000 22 C8 -4.9382 2.2087 3.5880 C.3 1 noname 0.0000 23 C9 -5.9454 0.1239 3.0059 C.3 1 noname 0.0000 24 C10 1.4656 1.0117 1.4556 C.2 1 noname 0.0000 25 C11 1.0994 -2.1843 -1.1381 C.2 1 noname 0.0000 26 C12 -3.7256 2.8475 4.0912 C.2 1 noname 0.0000 27 C13 -7.0562 0.4082 3.9097 C.2 1 noname 0.0000 28 C14 1.0239 -3.0704 2.1590 C.3 1 noname 0.0000 29 C15 0.4901 -4.3240 2.6834 C.2 1 noname 0.0000 30 C16 0.5585 -5.4825 1.9184 C.2 1 noname 0.0000 31 C17 -0.0865 -4.3591 3.9477 C.2 1 noname 0.0000 32 C18 0.0503 -6.6761 2.4176 C.2 1 noname 0.0000 33 C19 -0.5947 -5.5526 4.4469 C.2 1 noname 0.0000 34 C20 -0.5264 -6.7111 3.6819 C.2 1 noname 0.0000 35 C21 -2.3864 -7.9930 3.8004 C.3 1 noname 0.0000 36 C22 -2.9458 -9.3068 4.3499 C.3 1 noname 0.0000 37 H1 -1.9163 -0.4406 1.2506 H 1 noname 0.0000 38 H2 -0.2752 -0.5746 0.3643 H 1 noname 0.0000 39 H3 -4.5153 0.3995 4.4400 H 1 noname 0.0000 40 H4 -0.4278 -2.9451 0.5723 H 1 noname 0.0000 41 H5 -1.6380 -2.9647 2.7365 H 1 noname 0.0000 42 H6 -0.8870 -1.4104 3.1705 H 1 noname 0.0000 43 H7 -4.3075 -1.5104 2.1471 H 1 noname 0.0000 44 H8 -3.1719 -1.4218 3.5149 H 1 noname 0.0000 45 H9 -3.8492 0.8672 1.6126 H 1 noname 0.0000 46 H10 -2.7136 0.9558 2.9804 H 1 noname 0.0000 47 H11 1.9700 -0.4201 -0.4238 H 1 noname 0.0000 48 H12 2.3546 -1.8858 0.5099 H 1 noname 0.0000 49 H13 0.1025 -0.0297 2.6548 H 1 noname 0.0000 50 H14 1.7150 -0.7717 2.5223 H 1 noname 0.0000 51 H15 -6.1758 0.5122 2.0138 H 1 noname 0.0000 52 H16 -5.7911 -0.9535 2.9475 H 1 noname 0.0000 53 H17 -5.7675 2.4209 4.2628 H 1 noname 0.0000 54 H18 -5.1685 2.5970 2.5959 H 1 noname 0.0000 55 H19 1.3763 -2.4520 2.9845 H 1 noname 0.0000 56 H20 1.8532 -3.2826 1.4842 H 1 noname 0.0000 57 H21 0.9816 -5.4568 0.9906 H 1 noname 0.0000 58 H22 -0.1367 -3.5089 4.5090 H 1 noname 0.0000 59 H23 0.1005 -7.5262 1.8562 H 1 noname 0.0000 60 H24 -1.0179 -5.5783 5.3747 H 1 noname 0.0000 61 H25 -2.9500 -7.1568 4.2142 H 1 noname 0.0000 62 H26 -2.4731 -7.9874 2.7139 H 1 noname 0.0000 63 H27 -3.9947 -9.4009 4.0687 H 1 noname 0.0000 64 H28 -2.8590 -9.3123 5.4365 H 1 noname 0.0000 65 H29 -2.3822 -10.1430 3.9361 H 1 noname 0.0000 66 H30 -3.1173 -1.9839 -1.4236 H 1 noname 0.0000 67 H31 1.8173 -3.4241 -2.5711 H 1 noname 0.0000 68 H32 2.6811 2.5369 2.0055 H 1 noname 0.0000 69 H33 -9.0824 0.4074 3.9342 H 1 noname 0.0000 70 H34 -2.8342 4.6662 4.1505 H 1 noname 0.0000 @BOND 1 1 18 1 2 1 66 1 3 2 25 1 4 2 67 1 5 3 24 1 6 3 68 1 7 4 27 1 8 4 69 1 9 5 26 1 10 5 70 1 11 6 18 2 12 7 24 2 13 8 25 2 14 9 27 2 15 10 26 2 16 11 34 1 17 11 35 1 18 12 16 1 19 12 17 1 20 12 18 1 21 12 37 1 22 13 15 1 23 13 20 1 24 13 21 1 25 13 38 1 26 14 19 1 27 14 22 1 28 14 23 1 29 14 39 1 30 15 16 1 31 15 28 1 32 15 40 1 33 16 41 1 34 16 42 1 35 17 19 1 36 17 43 1 37 17 44 1 38 19 45 1 39 19 46 1 40 20 25 1 41 20 47 1 42 20 48 1 43 21 24 1 44 21 49 1 45 21 50 1 46 22 26 1 47 22 53 1 48 22 54 1 49 23 27 1 50 23 51 1 51 23 52 1 52 28 29 1 53 28 55 1 54 28 56 1 55 29 30 2 56 29 31 1 57 30 32 1 58 30 57 1 59 31 33 2 60 31 58 1 61 32 34 2 62 32 59 1 63 33 34 1 64 33 60 1 65 35 36 1 66 35 61 1 67 35 62 1 68 36 63 1 69 36 64 1 70 36 65 1 @SUBSTRUCTURE 1 noname 1