@MOLECULE 174702 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 3.2946 -3.3653 -1.0555 O.3 1 noname -0.3783 2 C1 3.9154 -2.0723 -1.3612 C.3 1 noname 0.0625 3 C2 1.8600 -3.5074 -0.8036 C.3 1 noname 0.0599 4 C3 3.2371 -0.8650 -0.6203 C.3 1 noname 0.0365 5 C4 1.0897 -2.1601 -0.6809 C.3 1 noname 0.0284 6 N1 1.9309 -1.1794 -0.0344 N.3 1 noname -0.0853 7 C5 4.1741 -0.3454 0.4719 C.3 1 noname -0.0469 8 C6 1.5180 -0.6632 1.1767 C.2 1 noname 0.0564 9 N2 1.2676 -1.5681 2.1817 N.2 1 noname -0.2374 10 C7 1.3503 0.7302 1.4407 C.2 1 noname -0.0119 11 C8 0.9535 -1.2348 3.4626 C.2 1 noname 0.0950 12 C9 1.0518 1.0572 2.8003 C.2 1 noname 0.0511 13 C10 1.4140 1.8059 0.4981 C.2 1 noname -0.0135 14 N3 0.8744 0.0857 3.7372 N.2 1 noname -0.2308 15 N4 0.7345 -2.1658 4.4012 N.3 1 noname -0.0584 16 N5 0.9161 2.3681 3.1704 N.2 1 noname -0.2040 17 C11 1.2299 3.1517 0.9149 C.2 1 noname -0.0099 18 C12 1.9494 -2.4801 5.0440 C.3 1 noname 0.0289 19 C13 0.2078 -3.3264 3.7981 C.3 1 noname -0.0054 20 C14 0.9940 3.4102 2.2877 C.2 1 noname 0.0301 21 C15 1.6993 -3.5431 6.1157 C.3 1 noname 0.0564 22 C16 0.8424 4.7173 2.7358 C.2 1 noname -0.0382 23 O2 2.9228 -3.8596 6.7630 O.3 1 noname -0.3949 24 C17 1.2252 5.0578 4.0280 C.2 1 noname -0.0113 25 C18 0.3081 5.6838 1.8917 C.2 1 noname -0.0221 26 C19 1.0735 6.3648 4.4760 C.2 1 noname -0.0052 27 C20 0.1564 6.9908 2.3398 C.2 1 noname -0.0188 28 C21 0.5392 7.3313 3.6320 C.2 1 noname 0.0214 29 C22 1.4755 6.7225 5.8333 C.3 1 noname 0.0708 30 O3 0.3919 8.6007 4.0672 O.3 1 noname -0.2736 31 O4 0.3506 7.2160 6.5456 O.3 1 noname -0.3914 32 C23 1.5695 9.3398 3.7782 C.3 1 noname 0.0423 33 H1 4.9318 -2.1572 -0.9765 H 1 noname 0.0582 34 H2 3.7468 -1.9315 -2.4289 H 1 noname 0.0582 35 H3 1.4763 -4.0119 -1.6904 H 1 noname 0.0580 36 H4 1.8013 -3.9954 0.1693 H 1 noname 0.0580 37 H5 2.9975 -0.0883 -1.3465 H 1 noname 0.0492 38 H6 0.9175 -1.7770 -1.6868 H 1 noname 0.0459 39 H7 0.2488 -2.3125 -0.0044 H 1 noname 0.0459 40 H8 4.6239 -1.1886 0.9962 H 1 noname 0.0247 41 H9 4.9585 0.2613 0.0193 H 1 noname 0.0247 42 H10 3.6076 0.2613 1.1784 H 1 noname 0.0247 43 H11 1.6059 1.5969 -0.5543 H 1 noname 0.0632 44 H12 1.2689 3.9697 0.1956 H 1 noname 0.0645 45 H13 2.5798 -2.9190 4.2707 H 1 noname 0.0459 46 H14 2.2582 -1.5612 5.5424 H 1 noname 0.0459 47 H15 -0.1095 -4.0258 4.5716 H 1 noname 0.0399 48 H16 -0.6475 -3.0576 3.1782 H 1 noname 0.0399 49 H17 0.9734 -3.7931 3.1782 H 1 noname 0.0399 50 H18 1.0676 -3.1027 6.8871 H 1 noname 0.0577 51 H19 1.3892 -4.4605 5.6154 H 1 noname 0.0577 52 H20 2.7991 -3.8276 7.7145 H 1 noname 0.2100 53 H21 1.6442 4.2999 4.6898 H 1 noname 0.0634 54 H22 0.0079 5.4167 0.8785 H 1 noname 0.0630 55 H23 -0.2626 7.7487 1.6779 H 1 noname 0.0650 56 H24 1.7755 5.8024 6.3347 H 1 noname 0.0615 57 H25 2.1763 7.5536 5.7545 H 1 noname 0.0615 58 H26 0.5129 7.1448 7.4891 H 1 noname 0.2105 59 H27 2.0479 9.6401 4.7104 H 1 noname 0.0535 60 H28 2.2553 8.7195 3.2012 H 1 noname 0.0535 61 H29 1.3091 10.2271 3.2012 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 2 15 11 15 1 16 12 16 2 17 12 14 1 18 13 17 1 19 15 18 1 20 15 19 1 21 16 20 1 22 17 20 2 23 18 21 1 24 20 22 1 25 21 23 1 26 22 24 2 27 22 25 1 28 24 26 1 29 25 27 2 30 26 28 2 31 26 29 1 32 27 28 1 33 28 30 1 34 29 31 1 35 30 32 1 36 2 33 1 37 2 34 1 38 3 35 1 39 3 36 1 40 4 37 1 41 5 38 1 42 5 39 1 43 7 40 1 44 7 41 1 45 7 42 1 46 13 43 1 47 17 44 1 48 18 45 1 49 18 46 1 50 19 47 1 51 19 48 1 52 19 49 1 53 21 50 1 54 21 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 27 55 1 59 29 56 1 60 29 57 1 61 31 58 1 62 32 59 1 63 32 60 1 64 32 61 1 @SUBSTRUCTURE 1 noname 1