@MOLECULE 222567 61 64 1 SMALL USER_CHARGES @ATOM 1 S1 5.0742 3.1290 7.1652 S.3 1 noname -0.1605 2 C1 4.2317 2.2059 5.9570 C.2 1 noname 0.1055 3 C2 4.9848 2.0260 8.5430 C.2 1 noname 0.0503 4 N1 3.9775 1.0337 6.6055 N.2 1 noname -0.2001 5 N2 3.9044 2.6311 4.7085 N.3 1 noname -0.0796 6 C3 4.3793 0.9182 7.9234 C.2 1 noname 0.0377 7 C4 3.2363 1.7047 3.8997 C.2 1 noname 0.1294 8 O1 3.2559 0.4836 4.1660 O.2 1 noname -0.2524 9 N3 2.5369 2.1956 2.7690 N.3 1 noname -0.1225 10 C5 1.8863 1.4147 1.8778 C.2 1 noname -0.0045 11 C6 1.7452 1.9918 0.5744 C.2 1 noname -0.0220 12 C7 1.4608 0.0769 2.1864 C.2 1 noname -0.0220 13 C8 1.2389 1.1822 -0.4772 C.2 1 noname -0.0130 14 C9 0.9612 -0.7123 1.1397 C.2 1 noname -0.0130 15 C10 0.8669 -0.1716 -0.1882 C.2 1 noname -0.0182 16 C11 0.3440 -1.0351 -1.1841 C.2 1 noname 0.0661 17 N4 0.0094 -2.3230 -0.8719 N.2 1 noname -0.2063 18 N5 0.1074 -0.6312 -2.4725 N.2 1 noname -0.2021 19 C12 -0.5559 -3.1847 -1.7524 C.2 1 noname 0.0833 20 C13 -0.4245 -1.4458 -3.4293 C.2 1 noname 0.0903 21 N6 -0.9481 -4.3708 -1.2180 N.3 1 noname -0.0791 22 C14 -0.7803 -2.7766 -3.0968 C.2 1 noname 0.0826 23 C15 -0.6162 -0.9731 -4.7223 C.2 1 noname 0.1305 24 C16 -0.0871 -5.5354 -1.2922 C.3 1 noname 0.0282 25 C17 -2.1483 -4.3530 -0.4072 C.3 1 noname 0.0282 26 O2 -1.3073 -3.6173 -4.0123 O.3 1 noname -0.2492 27 O3 0.1423 -0.0940 -5.1852 O.2 1 noname -0.2433 28 O4 -1.6216 -1.4635 -5.4781 O.3 1 noname -0.1973 29 C18 -0.0708 -6.3538 0.0413 C.3 1 noname 0.0599 30 C19 -1.7500 -4.7111 1.0572 C.3 1 noname 0.0599 31 C20 -0.2616 -4.3235 -4.6636 C.3 1 noname 0.0508 32 C21 -1.8174 -0.9806 -6.7991 C.3 1 noname 0.0540 33 O5 -0.6183 -5.6348 1.1938 O.3 1 noname -0.3786 34 C22 -0.8588 -5.2763 -5.7011 C.3 1 noname -0.0410 35 C23 -3.0133 -1.6954 -7.4314 C.3 1 noname -0.0409 36 H1 5.2575 2.0285 9.5983 H 1 noname 0.0756 37 H2 4.1399 3.5651 4.4045 H 1 noname 0.1409 38 H3 4.2233 -0.0187 8.4581 H 1 noname 0.0848 39 H4 2.4988 3.1874 2.5823 H 1 noname 0.1385 40 H5 2.0187 3.0300 0.3859 H 1 noname 0.0639 41 H6 1.5160 -0.3315 3.1955 H 1 noname 0.0639 42 H7 1.1381 1.5905 -1.4828 H 1 noname 0.0630 43 H8 0.6497 -1.7342 1.3558 H 1 noname 0.0630 44 H9 -0.5392 -6.1654 -2.0583 H 1 noname 0.0459 45 H10 0.9139 -5.1303 -1.4407 H 1 noname 0.0459 46 H11 -2.5020 -3.3221 -0.4228 H 1 noname 0.0459 47 H12 -2.7804 -5.1520 -0.7947 H 1 noname 0.0459 48 H13 -0.7433 -7.2006 -0.0959 H 1 noname 0.0580 49 H14 0.9747 -6.5242 0.2982 H 1 noname 0.0580 50 H15 -1.4014 -3.7886 1.5214 H 1 noname 0.0580 51 H16 -2.5925 -5.2530 1.4871 H 1 noname 0.0580 52 H17 0.3150 -3.5655 -5.1937 H 1 noname 0.0569 53 H18 0.2117 -4.9240 -3.8867 H 1 noname 0.0569 54 H19 -2.0737 0.0731 -6.6885 H 1 noname 0.0570 55 H20 -0.9220 -1.2688 -7.3498 H 1 noname 0.0570 56 H21 -1.3708 -6.0930 -5.1922 H 1 noname 0.0254 57 H22 -1.5697 -4.7346 -6.3252 H 1 noname 0.0254 58 H23 -0.0615 -5.6800 -6.3252 H 1 noname 0.0254 59 H24 -3.6618 -2.0830 -6.6457 H 1 noname 0.0254 60 H25 -3.5717 -0.9923 -8.0494 H 1 noname 0.0254 61 H26 -2.6584 -2.5201 -8.0494 H 1 noname 0.0254 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 4 6 1 7 5 7 1 8 7 8 2 9 7 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 2 15 13 15 2 16 14 15 1 17 15 16 1 18 16 17 2 19 16 18 1 20 17 19 1 21 18 20 2 22 19 21 1 23 19 22 2 24 20 23 1 25 20 22 1 26 21 24 1 27 21 25 1 28 22 26 1 29 23 27 2 30 23 28 1 31 24 29 1 32 25 30 1 33 26 31 1 34 28 32 1 35 29 33 1 36 30 33 1 37 31 34 1 38 32 35 1 39 3 36 1 40 5 37 1 41 6 38 1 42 9 39 1 43 11 40 1 44 12 41 1 45 13 42 1 46 14 43 1 47 24 44 1 48 24 45 1 49 25 46 1 50 25 47 1 51 29 48 1 52 29 49 1 53 30 50 1 54 30 51 1 55 31 52 1 56 31 53 1 57 32 54 1 58 32 55 1 59 34 56 1 60 34 57 1 61 34 58 1 62 35 59 1 63 35 60 1 64 35 61 1 @SUBSTRUCTURE 1 noname 1