@MOLECULE 72941954 47 48 1 SMALL USER_CHARGES @ATOM 1 N1 3.9524 2.1805 1.0072 N.3 1 noname -0.2983 2 C1 3.6187 1.6291 -0.3050 C.3 1 noname 0.0234 3 C2 2.7948 0.4357 -0.1363 C.2 1 noname -0.0435 4 C3 7.1289 6.7165 -0.9561 C.3 1 noname 0.0234 5 C4 2.5032 -1.7910 0.7313 C.2 1 noname -0.0385 6 C5 3.2876 -0.6549 0.5707 C.2 1 noname -0.0387 7 C6 4.7775 3.3755 0.8383 C.3 1 noname 0.0173 8 C7 1.2259 -1.8367 0.1850 C.2 1 noname -0.0402 9 C8 1.5175 0.3901 -0.6827 C.2 1 noname -0.0479 10 C9 0.7330 -0.7461 -0.5220 C.2 1 noname -0.0449 11 C10 2.7226 2.5334 1.7146 C.3 1 noname -0.0126 12 C11 6.6067 5.9681 -2.1841 C.3 1 noname -0.0491 13 C12 8.6588 6.7017 -0.9622 C.3 1 noname -0.0491 14 C13 6.6327 8.1634 -0.9916 C.3 1 noname -0.0491 15 C14 2.9960 -2.8816 1.4383 C.2 1 noname -0.0473 16 C15 0.4414 -2.9729 0.3456 C.2 1 noname -0.0476 17 C16 5.1039 3.9148 2.1219 C.2 1 noname -0.0488 18 C17 6.6734 6.1080 0.1741 C.1 1 noname -0.0828 19 C18 2.2116 -4.0178 1.5989 C.2 1 noname -0.0569 20 C19 0.9343 -4.0634 1.0526 C.2 1 noname -0.0570 21 C20 5.8522 5.0106 2.2120 C.2 1 noname -0.0478 22 C21 6.2742 5.5745 1.1648 C.1 1 noname -0.0644 23 H1 3.0682 2.3722 -0.8820 H 1 noname 0.0481 24 H2 4.5356 1.3660 -0.8324 H 1 noname 0.0481 25 H3 4.2249 -0.6214 0.9716 H 1 noname 0.0632 26 H4 4.2269 4.1186 0.2613 H 1 noname 0.0475 27 H5 5.6944 3.1124 0.3109 H 1 noname 0.0475 28 H6 1.1558 1.1904 -1.2015 H 1 noname 0.0626 29 H7 -0.2043 -0.7796 -0.9229 H 1 noname 0.0629 30 H8 2.9713 2.9445 2.6930 H 1 noname 0.0394 31 H9 2.1074 1.6424 1.8406 H 1 noname 0.0394 32 H10 2.1720 3.2764 1.1376 H 1 noname 0.0394 33 H11 5.5168 5.9787 -2.1798 H 1 noname 0.0245 34 H12 6.9602 4.9373 -2.1589 H 1 noname 0.0245 35 H13 6.9712 6.4551 -3.0886 H 1 noname 0.0245 36 H14 9.0308 7.2349 -0.0873 H 1 noname 0.0245 37 H15 9.0122 5.6709 -0.9369 H 1 noname 0.0245 38 H16 7.0047 8.6966 -0.1167 H 1 noname 0.0245 39 H17 5.5428 8.1740 -0.9872 H 1 noname 0.0245 40 H18 6.9972 8.6504 -1.8960 H 1 noname 0.0245 41 H19 9.0233 7.1887 -1.8666 H 1 noname 0.0245 42 H20 3.9333 -2.8482 1.8392 H 1 noname 0.0629 43 H21 -0.4959 -3.0063 -0.0553 H 1 noname 0.0629 44 H22 4.7728 3.4725 2.9433 H 1 noname 0.0596 45 H23 2.5733 -4.8181 2.1177 H 1 noname 0.0622 46 H24 0.3586 -4.8972 1.1705 H 1 noname 0.0622 47 H25 6.0781 5.3840 3.1007 H 1 noname 0.0716 @BOND 1 1 2 1 2 1 7 1 3 1 11 1 4 2 3 1 5 2 23 1 6 2 24 1 7 3 6 2 8 3 9 1 9 4 12 1 10 4 13 1 11 4 14 1 12 4 18 1 13 5 6 1 14 5 8 1 15 5 15 2 16 6 25 1 17 7 17 1 18 7 26 1 19 7 27 1 20 8 10 1 21 8 16 2 22 9 10 2 23 9 28 1 24 10 29 1 25 11 30 1 26 11 31 1 27 11 32 1 28 12 33 1 29 12 34 1 30 12 35 1 31 13 36 1 32 13 37 1 33 13 41 1 34 14 38 1 35 14 39 1 36 14 40 1 37 15 19 1 38 15 42 1 39 16 20 1 40 16 43 1 41 17 21 2 42 17 44 1 43 18 22 3 44 19 20 2 45 19 45 1 46 20 46 1 47 21 22 1 48 21 47 1 @SUBSTRUCTURE 1 noname 1