@MOLECULE 101586660 42 44 1 SMALL USER_CHARGES @ATOM 1 O1 -6.8140 5.1843 -0.2335 O.2 1 noname -0.2514 2 O2 0.3448 8.6079 -2.4820 O.3 1 noname -0.2254 3 O3 -0.2684 9.7448 -0.9450 O.2 1 noname -0.2565 4 N1 -6.5591 2.8759 -0.4869 N.3 1 noname -0.0783 5 N2 -5.7068 2.1375 -1.0513 N.2 1 noname -0.1888 6 N3 -4.0514 4.7624 -0.8344 N.2 1 noname -0.1663 7 N4 -3.3479 5.6169 -1.3127 N.2 1 noname -0.1783 8 N5 0.1963 8.7051 -1.2142 N.2 1 noname -0.2075 9 C1 -5.0607 4.2043 -1.5317 C.3 1 noname 0.1854 10 C2 -4.8195 2.8054 -1.6567 C.2 1 noname 0.0648 11 C3 -6.2406 4.1714 -0.6907 C.2 1 noname 0.1835 12 C4 -7.6074 2.3719 0.1980 C.2 1 noname -0.0080 13 C5 -3.7135 2.2130 -2.3649 C.3 1 noname -0.0221 14 C6 -7.5117 1.1180 0.8396 C.2 1 noname -0.0188 15 C7 -8.8291 3.0917 0.2568 C.2 1 noname -0.0188 16 C8 -2.3676 6.1246 -0.6294 C.2 1 noname 0.0123 17 C9 -0.1981 7.3311 0.6987 C.2 1 noname 0.0013 18 C10 -0.5400 7.7478 -0.6259 C.2 1 noname 0.0255 19 C11 -1.6518 7.1504 -1.2657 C.2 1 noname 0.0394 20 C12 -2.0173 5.7144 0.6733 C.2 1 noname -0.0120 21 C13 -0.9506 6.3168 1.3384 C.2 1 noname -0.0371 22 C14 -8.6092 0.6013 1.5491 C.2 1 noname -0.0492 23 C15 -9.9148 2.5823 0.9688 C.2 1 noname -0.0492 24 C16 -9.8111 1.3389 1.6156 C.2 1 noname -0.0513 25 C17 0.9197 7.9251 1.4719 C.3 1 noname 0.0140 26 H1 -5.2549 4.6801 -2.4934 H 1 noname 0.0735 27 H2 -3.7451 2.5317 -3.4054 H 1 noname 0.0293 28 H3 -3.7573 1.1232 -2.3268 H 1 noname 0.0293 29 H4 -2.7714 2.5351 -1.9198 H 1 noname 0.0293 30 H5 -6.6435 0.5700 0.8045 H 1 noname 0.0640 31 H6 -8.9410 3.9823 -0.2249 H 1 noname 0.0640 32 H7 -1.9187 7.4700 -2.2098 H 1 noname 0.0679 33 H8 -2.5610 4.9864 1.1339 H 1 noname 0.0646 34 H9 -0.7466 5.9948 2.2879 H 1 noname 0.0627 35 H10 -8.5346 -0.3016 2.0196 H 1 noname 0.0623 36 H11 -10.7807 3.1267 1.0081 H 1 noname 0.0623 37 H12 -10.6080 0.9715 2.1299 H 1 noname 0.0622 38 H13 0.5287 8.3855 2.3854 H 1 noname 0.0281 39 H14 1.4551 8.7072 0.9382 H 1 noname 0.0281 40 H15 1.6477 7.1438 1.7141 H 1 noname 0.0281 41 H16 -0.4629 8.1784 -2.8102 H 1 noname 0.2597 42 H17 1.0499 8.6679 -0.8507 H 1 noname 0.2775 @BOND 1 1 11 2 2 2 8 1 3 2 41 1 4 3 8 2 5 4 5 1 6 4 11 1 7 4 12 1 8 5 10 2 9 6 7 2 10 6 9 1 11 7 16 1 12 8 18 1 13 8 42 1 14 9 10 1 15 9 11 1 16 9 26 1 17 10 13 1 18 12 14 2 19 12 15 1 20 13 27 1 21 13 28 1 22 13 29 1 23 14 22 1 24 14 30 1 25 15 23 2 26 15 31 1 27 16 19 2 28 16 20 1 29 17 18 2 30 17 21 1 31 17 25 1 32 18 19 1 33 19 32 1 34 20 21 2 35 20 33 1 36 21 34 1 37 22 24 2 38 22 35 1 39 23 24 1 40 23 36 1 41 24 37 1 42 25 38 1 43 25 39 1 44 25 40 1 @SUBSTRUCTURE 1 noname 1