@MOLECULE deoxypyridinoline 57 57 0 0 0 SMALL MULLIKEN_CHARGES @ATOM 1 O1 0.1580 1.5001 2.9755 O.2 1 <1> -0.3808 2 O2 -0.0731 3.1065 -0.8858 O.3 1 <1> -0.6478 3 O3 -2.4537 1.8919 -1.0907 O.3 1 <1> -0.5763 4 O4 1.0865 3.9177 0.8228 O.2 1 <1> -0.4758 5 O5 -1.7550 -0.2256 -1.1864 O.2 1 <1> -0.5829 6 O6 4.5931 -0.5778 0.2990 O.co2 1 <1> -0.7546 7 O7 3.8771 -0.0852 -1.7517 O.co2 1 <1> -0.7670 8 N1 -1.6206 -1.3774 1.6769 N.pl3 1 <1> -0.0345 9 N2 3.1439 2.3738 -0.7165 N.3 1 <1> -0.6385 10 N3 4.5490 -3.3077 -0.4518 N.3 1 <1> -0.6415 11 N4 -4.0212 -0.5893 -3.0128 N.3 1 <1> -0.6243 12 C1 0.3637 -0.9714 0.3693 C.2 1 <1> 0.0723 13 C2 -2.8725 -2.1201 1.9334 C.3 1 <1> -0.1382 14 C3 0.6969 0.1264 1.1601 C.3 1 <1> 0.0301 15 C4 -4.0767 -1.3080 1.4311 C.3 1 <1> -0.2924 16 C5 1.2138 -1.4649 -0.7480 C.3 1 <1> -0.3092 17 C6 -4.3149 -1.5123 -0.0701 C.3 1 <1> -0.2779 18 C7 -0.8177 -1.7031 0.6469 C.2 1 <1> -0.0090 19 C8 1.9064 0.9565 0.9740 C.3 1 <1> -0.3794 20 C9 2.2714 -2.4414 -0.2015 C.3 1 <1> -0.2602 21 C10 -4.9110 -0.2636 -0.7344 C.3 1 <1> -0.2825 22 C11 -0.1846 0.4367 2.2303 C.2 1 <1> 0.2449 23 C12 -1.3289 -0.3138 2.4866 C.2 1 <1> -0.2318 24 C13 1.8514 1.8378 -0.2961 C.3 1 <1> 0.0449 25 C14 3.5909 -2.3224 -0.9942 C.3 1 <1> -0.0843 26 C15 -4.0412 0.3232 -1.8656 C.3 1 <1> -0.0097 27 C16 0.9903 3.0569 -0.0007 C.2 1 <1> 0.6419 28 C17 -2.6280 0.5951 -1.3466 C.2 1 <1> 0.6170 29 C18 4.1036 -0.8540 -0.8044 C.2 1 <1> 0.6786 30 H1 -2.9605 -2.3201 3.0279 H 1 <1> 0.1702 31 H2 -2.8346 -3.1202 1.4405 H 1 <1> 0.1747 32 H3 -3.9330 -0.2319 1.6603 H 1 <1> 0.1616 33 H4 -4.9853 -1.5994 1.9949 H 1 <1> 0.1609 34 H5 0.6174 -1.9408 -1.5503 H 1 <1> 0.1598 35 H6 1.7239 -0.6165 -1.2823 H 1 <1> 0.2253 36 H7 -4.9907 -2.3760 -0.2275 H 1 <1> 0.1497 37 H8 -3.3700 -1.7978 -0.5753 H 1 <1> 0.1584 38 H9 -1.0957 -2.5508 0.0052 H 1 <1> 0.1985 39 H10 2.8331 0.2971 0.8979 H 1 <1> 0.2651 40 H11 2.1371 1.5867 1.8623 H 1 <1> 0.1931 41 H12 1.9075 -3.4823 -0.2467 H 1 <1> 0.1408 42 H13 2.4900 -2.2374 0.8662 H 1 <1> 0.1500 43 H14 -5.1186 0.5278 0.0105 H 1 <1> 0.1508 44 H15 -5.9025 -0.5158 -1.1740 H 1 <1> 0.1736 45 H16 -2.0035 -0.0776 3.3097 H 1 <1> 0.1893 46 H17 1.4143 1.2613 -1.1624 H 1 <1> 0.1857 47 H18 3.4210 -2.5276 -2.0739 H 1 <1> 0.1478 48 H19 -4.5011 1.2968 -2.2062 H 1 <1> 0.1845 49 H20 3.7168 2.6693 0.0605 H 1 <1> 0.2613 50 H21 3.6656 1.6550 -1.2595 H 1 <1> 0.3424 51 H22 -0.4666 1.6692 3.7315 H 1 <1> 0.3308 52 H23 5.3662 -3.3644 -1.0434 H 1 <1> 0.2452 53 H24 4.8665 -3.0032 0.4640 H 1 <1> 0.2595 54 H25 -3.5681 -0.1867 -3.8199 H 1 <1> 0.2678 55 H26 -3.5888 -1.4745 -2.7962 H 1 <1> 0.2606 56 H27 -0.5216 3.9826 -0.9057 H 1 <1> 0.3611 57 H28 -1.4993 2.1942 -0.9307 H 1 <1> 0.4003 @BOND 1 54 11 1 2 11 55 1 3 11 26 1 4 48 26 1 5 47 25 1 6 26 28 1 7 26 21 1 8 7 29 ar 9 34 16 1 10 28 5 2 11 28 3 1 12 35 16 1 13 50 9 1 14 44 21 1 15 46 24 1 16 3 57 1 17 52 10 1 18 25 29 1 19 25 10 1 20 25 20 1 21 56 2 1 22 2 27 1 23 29 6 ar 24 16 20 1 25 16 12 1 26 21 17 1 27 21 43 1 28 9 24 1 29 9 49 1 30 37 17 1 31 10 53 1 32 24 27 1 33 24 19 1 34 41 20 1 35 36 17 1 36 20 42 1 37 17 15 1 38 27 4 2 39 38 18 1 40 12 18 2 41 12 14 1 42 18 8 1 43 39 19 1 44 19 14 1 45 19 40 1 46 14 22 1 47 15 32 1 48 15 13 1 49 15 33 1 50 31 13 1 51 8 13 1 52 8 23 1 53 13 30 1 54 22 23 2 55 22 1 1 56 23 45 1 57 1 51 1