@MOLECULE 71587545 54 53 1 SMALL USER_CHARGES @ATOM 1 O1 -4.7018 3.4991 -0.2350 O.2 1 noname -0.2949 2 O2 -5.8807 -0.9750 -0.9068 O.3 1 noname -0.2147 3 O3 -3.9278 -0.0490 -1.4487 O.2 1 noname -0.2505 4 N1 -3.9493 1.6033 0.7985 N.3 1 noname -0.0654 5 C1 3.5347 1.3264 -0.5049 C.3 1 noname -0.0533 6 C2 4.8808 1.8751 -0.9917 C.3 1 noname -0.0533 7 C3 2.4607 2.3630 -0.8283 C.3 1 noname -0.0533 8 C4 5.9708 0.8461 -0.6850 C.3 1 noname -0.0533 9 C5 1.1006 1.8440 -0.3798 C.3 1 noname -0.0533 10 C6 7.3175 1.3894 -1.1714 C.3 1 noname -0.0533 11 C7 0.0633 2.9211 -0.7622 C.3 1 noname -0.0528 12 C8 8.4157 0.3623 -0.8672 C.3 1 noname -0.0533 13 C9 -1.2761 2.4197 -0.2822 C.3 1 noname -0.0450 14 C10 9.7710 0.8977 -1.3512 C.3 1 noname -0.0535 15 C11 -2.4546 3.3585 -0.4470 C.3 1 noname 0.0214 16 C12 10.8861 -0.1232 -1.0528 C.3 1 noname -0.0561 17 C13 -3.7193 2.7887 0.0905 C.2 1 noname 0.0438 18 C14 12.2422 0.4142 -1.5379 C.3 1 noname -0.0654 19 C15 -5.1207 0.7990 0.5008 C.3 1 noname 0.0915 20 C16 -3.0852 1.0171 1.7870 C.3 1 noname -0.0052 21 C17 -4.9280 -0.0651 -0.6785 C.2 1 noname 0.1425 22 H1 3.3059 0.3830 -1.0143 H 1 noname 0.0266 23 H2 3.5708 1.1447 0.5761 H 1 noname 0.0266 24 H3 4.8304 2.0616 -2.0695 H 1 noname 0.0266 25 H4 5.0976 2.8190 -0.4808 H 1 noname 0.0266 26 H5 2.4303 2.5493 -1.9076 H 1 noname 0.0266 27 H6 2.6795 3.3024 -0.3051 H 1 noname 0.0266 28 H7 5.7402 -0.0951 -1.1938 H 1 noname 0.0266 29 H8 6.0080 0.6615 0.3932 H 1 noname 0.0266 30 H9 0.8944 0.8802 -0.8628 H 1 noname 0.0266 31 H10 1.1484 1.6580 0.7030 H 1 noname 0.0266 32 H11 7.2701 1.5776 -2.2488 H 1 noname 0.0266 33 H12 7.5379 2.3336 -0.6632 H 1 noname 0.0266 34 H13 0.0625 3.1078 -1.8390 H 1 noname 0.0267 35 H14 0.2993 3.8531 -0.2441 H 1 noname 0.0267 36 H15 8.1861 -0.5797 -1.3746 H 1 noname 0.0266 37 H16 8.4538 0.1761 0.2105 H 1 noname 0.0266 38 H17 -1.4538 1.4577 -0.7778 H 1 noname 0.0271 39 H18 -1.1066 2.3010 0.7676 H 1 noname 0.0271 40 H19 9.7201 1.0892 -2.4277 H 1 noname 0.0266 41 H20 9.9873 1.8438 -0.8452 H 1 noname 0.0266 42 H21 -2.5705 3.5875 -1.5133 H 1 noname 0.0361 43 H22 -2.2368 4.3000 0.0529 H 1 noname 0.0361 44 H23 10.6657 -1.0682 -1.5578 H 1 noname 0.0264 45 H24 10.9327 -0.3143 0.0233 H 1 noname 0.0264 46 H25 13.0222 -0.3143 -1.3223 H 1 noname 0.0230 47 H26 12.2092 0.5939 -2.6145 H 1 noname 0.0230 48 H27 12.4772 1.3506 -1.0276 H 1 noname 0.0230 49 H28 -5.9913 1.4339 0.3741 H 1 noname 0.0543 50 H29 -5.4061 0.1180 1.3159 H 1 noname 0.0543 51 H30 -2.5296 1.7571 2.3523 H 1 noname 0.0399 52 H31 -3.6760 0.4067 2.4700 H 1 noname 0.0399 53 H32 -2.4208 0.3102 1.2902 H 1 noname 0.0399 54 H33 -5.7788 -1.6306 -1.6314 H 1 noname 0.2213 @BOND 1 1 17 2 2 2 21 1 3 2 54 1 4 3 21 2 5 4 17 1 6 4 19 1 7 4 20 1 8 5 6 1 9 5 7 1 10 5 22 1 11 5 23 1 12 6 8 1 13 6 24 1 14 6 25 1 15 7 9 1 16 7 26 1 17 7 27 1 18 8 10 1 19 8 28 1 20 8 29 1 21 9 11 1 22 9 30 1 23 9 31 1 24 10 12 1 25 10 32 1 26 10 33 1 27 11 13 1 28 11 34 1 29 11 35 1 30 12 14 1 31 12 36 1 32 12 37 1 33 13 15 1 34 13 38 1 35 13 39 1 36 14 16 1 37 14 40 1 38 14 41 1 39 15 17 1 40 15 42 1 41 15 43 1 42 16 18 1 43 16 44 1 44 16 45 1 45 18 46 1 46 18 47 1 47 18 48 1 48 19 21 1 49 19 49 1 50 19 50 1 51 20 51 1 52 20 52 1 53 20 53 1 @SUBSTRUCTURE 1 noname 1