@MOLECULE 174710 67 70 1 SMALL USER_CHARGES @ATOM 1 O1 1.3701 -2.8497 -1.4407 O.3 1 noname -0.3783 2 C1 1.8988 -1.5270 -1.7896 C.3 1 noname 0.0625 3 C2 0.1011 -3.0266 -0.7338 C.3 1 noname 0.0599 4 C3 1.5564 -0.4201 -0.7293 C.3 1 noname 0.0365 5 C4 -0.5316 -1.7067 -0.2033 C.3 1 noname 0.0284 6 N1 0.5145 -0.8075 0.2260 N.3 1 noname -0.0839 7 C5 2.8263 -0.0317 0.0308 C.3 1 noname -0.0469 8 C6 0.5551 -0.4421 1.5559 C.2 1 noname 0.0687 9 N2 0.6258 -1.4620 2.4758 N.2 1 noname -0.1958 10 C7 0.5385 0.9089 2.0184 C.2 1 noname 0.0059 11 C8 0.7759 -1.2862 3.8163 C.2 1 noname 0.1308 12 C9 0.7298 1.0692 3.4264 C.2 1 noname 0.0623 13 C10 0.3198 2.0903 1.2398 C.2 1 noname -0.0100 14 O2 0.8532 -2.3317 4.6668 O.3 1 noname -0.2017 15 N3 0.8435 -0.0085 4.2503 N.2 1 noname -0.1892 16 N4 0.7762 2.3256 3.9677 N.2 1 noname -0.2026 17 C11 0.3378 3.3755 1.8452 C.2 1 noname -0.0095 18 C12 2.2109 -2.7190 4.8187 C.3 1 noname 0.0774 19 C13 0.5898 3.4665 3.2363 C.2 1 noname 0.0303 20 C14 2.2985 -3.9039 5.7827 C.3 1 noname 0.0244 21 C15 2.7806 -3.1252 3.4581 C.3 1 noname -0.0368 22 C16 0.6475 4.7097 3.8554 C.2 1 noname -0.0382 23 N5 1.7541 -3.5157 7.0828 N.3 1 noname -0.3067 24 C17 1.4570 4.8940 4.9702 C.2 1 noname -0.0112 25 C18 -0.1044 5.7685 3.3598 C.2 1 noname -0.0221 26 C19 1.8378 -4.6479 8.0039 C.3 1 noname -0.0135 27 C20 2.5238 -2.3939 7.6182 C.3 1 noname -0.0135 28 C21 1.5147 6.1372 5.5893 C.2 1 noname -0.0052 29 C22 -0.0467 7.0116 3.9789 C.2 1 noname -0.0188 30 C23 0.7628 7.1960 5.0936 C.2 1 noname 0.0214 31 C24 2.3650 6.3309 6.7602 C.3 1 noname 0.0708 32 O3 0.8188 8.4034 5.6949 O.3 1 noname -0.2736 33 O4 1.5665 6.7309 7.8642 O.3 1 noname -0.3914 34 C25 1.8560 9.1763 5.1090 C.3 1 noname 0.0423 35 H1 2.9814 -1.6535 -1.7859 H 1 noname 0.0582 36 H2 1.3844 -1.2597 -2.7126 H 1 noname 0.0582 37 H3 -0.5785 -3.4224 -1.4886 H 1 noname 0.0580 38 H4 0.3566 -3.6281 0.1386 H 1 noname 0.0580 39 H5 1.1145 0.4373 -1.2369 H 1 noname 0.0492 40 H6 -1.0195 -1.2063 -1.0398 H 1 noname 0.0459 41 H7 -1.0993 -1.9425 0.6968 H 1 noname 0.0459 42 H8 2.6397 -0.0888 1.1031 H 1 noname 0.0247 43 H9 3.6322 -0.7160 -0.2347 H 1 noname 0.0247 44 H10 3.1117 0.9862 -0.2347 H 1 noname 0.0247 45 H11 0.1366 2.0098 0.1683 H 1 noname 0.0632 46 H12 0.1616 4.2742 1.2540 H 1 noname 0.0645 47 H13 2.7209 -1.8423 5.2181 H 1 noname 0.0620 48 H14 1.6407 -4.6858 5.4031 H 1 noname 0.0457 49 H15 3.3548 -4.1141 5.9502 H 1 noname 0.0457 50 H16 2.8105 -4.2125 3.3867 H 1 noname 0.0257 51 H17 2.1477 -2.7263 2.6654 H 1 noname 0.0257 52 H18 3.7895 -2.7263 3.3529 H 1 noname 0.0257 53 H19 2.0467 4.0637 5.3589 H 1 noname 0.0634 54 H20 -0.7392 5.6239 2.4856 H 1 noname 0.0630 55 H21 1.8108 -4.2836 9.0309 H 1 noname 0.0394 56 H22 0.9949 -5.3177 7.8338 H 1 noname 0.0394 57 H23 2.7700 -5.1865 7.8338 H 1 noname 0.0394 58 H24 2.5022 -2.4255 8.7075 H 1 noname 0.0394 59 H25 3.5554 -2.4636 7.2731 H 1 noname 0.0394 60 H26 2.0878 -1.4564 7.2731 H 1 noname 0.0394 61 H27 -0.6363 7.8419 3.5902 H 1 noname 0.0650 62 H28 2.7824 5.3583 7.0212 H 1 noname 0.0615 63 H29 3.0283 7.1681 6.5432 H 1 noname 0.0615 64 H30 1.2370 5.9527 8.3196 H 1 noname 0.2105 65 H31 2.4613 9.6275 5.8952 H 1 noname 0.0535 66 H32 2.4831 8.5338 4.4910 H 1 noname 0.0535 67 H33 1.4195 9.9610 4.4910 H 1 noname 0.0535 @BOND 1 1 2 1 2 1 3 1 3 4 2 1 4 3 5 1 5 4 6 1 6 4 7 1 7 5 6 1 8 6 8 1 9 8 9 2 10 8 10 1 11 9 11 1 12 10 12 1 13 10 13 2 14 11 14 1 15 11 15 2 16 12 16 2 17 12 15 1 18 13 17 1 19 14 18 1 20 16 19 1 21 17 19 2 22 18 20 1 23 18 21 1 24 19 22 1 25 20 23 1 26 22 24 2 27 22 25 1 28 23 26 1 29 23 27 1 30 24 28 1 31 25 29 2 32 28 30 2 33 28 31 1 34 29 30 1 35 30 32 1 36 31 33 1 37 32 34 1 38 2 35 1 39 2 36 1 40 3 37 1 41 3 38 1 42 4 39 1 43 5 40 1 44 5 41 1 45 7 42 1 46 7 43 1 47 7 44 1 48 13 45 1 49 17 46 1 50 18 47 1 51 20 48 1 52 20 49 1 53 21 50 1 54 21 51 1 55 21 52 1 56 24 53 1 57 25 54 1 58 26 55 1 59 26 56 1 60 26 57 1 61 27 58 1 62 27 59 1 63 27 60 1 64 29 61 1 65 31 62 1 66 31 63 1 67 33 64 1 68 34 65 1 69 34 66 1 70 34 67 1 @SUBSTRUCTURE 1 noname 1