@MOLECULE 66933368 44 48 1 SMALL USER_CHARGES @ATOM 1 O1 -1.8868 -6.1332 -6.6923 O.3 1 noname -0.3945 2 N1 -0.1296 -6.7250 1.7162 N.3 1 noname 0.0611 3 N2 0.9668 -6.8578 -4.5549 N.3 1 noname -0.0032 4 N3 0.8817 -6.9884 -0.4945 N.2 1 noname -0.2003 5 N4 0.3810 -6.9111 2.8982 N.2 1 noname -0.2057 6 N5 2.0093 -6.0899 -4.5265 N.2 1 noname -0.2890 7 N6 3.1221 -7.7013 0.8906 N.2 1 noname -0.1795 8 N7 1.6316 -7.2846 2.8392 N.2 1 noname -0.1107 9 N8 -4.7253 -10.8691 0.9068 N.2 1 noname -0.2489 10 C1 -1.4649 -6.3272 1.4184 C.3 1 noname 0.0214 11 C2 -2.3166 -7.5034 1.2749 C.2 1 noname -0.0442 12 C3 0.8324 -7.0044 0.8480 C.2 1 noname 0.1457 13 C4 1.8781 -7.0562 -2.5702 C.2 1 noname 0.0231 14 C5 -2.9614 -7.7091 0.0291 C.2 1 noname -0.0332 15 C6 2.0149 -7.2928 -1.1875 C.2 1 noname 0.0542 16 C7 -3.7726 -8.8594 -0.0647 C.2 1 noname 0.0060 17 C8 -2.4646 -8.3942 2.3884 C.2 1 noname -0.0450 18 C9 1.9706 -7.3602 1.5439 C.2 1 noname 0.1234 19 C10 -3.9269 -9.7681 1.0489 C.2 1 noname 0.0246 20 C11 0.8257 -7.4858 -3.3777 C.2 1 noname -0.0440 21 C12 0.1060 -7.0113 -5.6611 C.3 1 noname -0.0136 22 C13 -3.2725 -9.5523 2.2937 C.2 1 noname -0.0138 23 C14 2.6201 -6.1646 -3.3351 C.2 1 noname 0.0353 24 C15 3.1933 -7.6791 -0.4807 C.2 1 noname 0.0288 25 C16 -4.4488 -9.1270 -1.2762 C.2 1 noname -0.0338 26 C17 -1.0199 -5.9787 -5.5783 C.3 1 noname 0.0609 27 C18 -5.2671 -10.2786 -1.3841 C.2 1 noname -0.0330 28 C19 -5.3898 -11.1448 -0.2628 C.2 1 noname -0.0093 29 H1 -1.8452 -5.6994 2.2242 H 1 noname 0.0542 30 H2 -1.4992 -5.8194 0.4546 H 1 noname 0.0542 31 H3 -2.8457 -7.0640 -0.7525 H 1 noname 0.0633 32 H4 -1.9801 -8.1901 3.2625 H 1 noname 0.0626 33 H5 0.0924 -8.1477 -3.1234 H 1 noname 0.0816 34 H6 -0.3199 -8.0146 -5.6536 H 1 noname 0.0514 35 H7 0.6686 -6.8622 -6.5827 H 1 noname 0.0514 36 H8 -3.3800 -10.1978 3.0762 H 1 noname 0.0645 37 H9 3.4621 -5.6660 -3.0476 H 1 noname 0.0863 38 H10 4.0514 -7.9279 -0.9730 H 1 noname 0.0863 39 H11 -4.3482 -8.4939 -2.0696 H 1 noname 0.0630 40 H12 -1.5826 -6.1277 -4.6567 H 1 noname 0.0580 41 H13 -0.5941 -4.9753 -5.5858 H 1 noname 0.0580 42 H14 -5.7607 -10.4833 -2.2529 H 1 noname 0.0638 43 H15 -5.9759 -11.9771 -0.3279 H 1 noname 0.0839 44 H16 -2.6080 -5.4718 -6.6393 H 1 noname 0.2100 @BOND 1 1 26 1 2 1 44 1 3 2 5 1 4 2 10 1 5 2 12 1 6 3 6 1 7 3 20 1 8 3 21 1 9 4 12 2 10 4 15 1 11 5 8 2 12 6 23 2 13 7 18 2 14 7 24 1 15 8 18 1 16 9 19 1 17 9 28 2 18 10 11 1 19 10 29 1 20 10 30 1 21 11 14 2 22 11 17 1 23 12 18 1 24 13 15 1 25 13 20 2 26 13 23 1 27 14 16 1 28 14 31 1 29 15 24 2 30 16 19 2 31 16 25 1 32 17 22 2 33 17 32 1 34 19 22 1 35 20 33 1 36 21 26 1 37 21 34 1 38 21 35 1 39 22 36 1 40 23 37 1 41 24 38 1 42 25 27 2 43 25 39 1 44 26 40 1 45 26 41 1 46 27 28 1 47 27 42 1 48 28 43 1 @SUBSTRUCTURE 1 noname 1