@MOLECULE 76961481 44 46 1 SMALL USER_CHARGES @ATOM 1 O1 2.5134 1.0165 -1.6215 O.2 1 noname -0.2676 2 N1 1.1192 0.0861 0.0343 N.3 1 noname -0.1152 3 N2 -0.2538 6.9831 -0.1570 N.3 1 noname -0.3197 4 C1 0.3711 2.0280 -1.1464 C.3 1 noname 0.0685 5 C2 0.9305 3.4228 -0.7418 C.3 1 noname -0.0341 6 C3 -0.6490 1.4592 -0.1964 C.2 1 noname -0.0176 7 C4 1.4414 1.0190 -0.9483 C.2 1 noname 0.1481 8 C5 -0.1512 0.3269 0.4679 C.2 1 noname -0.0090 9 C6 -0.0996 1.9673 -2.6196 C.3 1 noname -0.0471 10 C7 -0.0616 4.5982 -0.6518 C.3 1 noname -0.0393 11 C8 -1.9505 1.9043 0.1200 C.2 1 noname -0.0437 12 C9 0.6876 5.8678 -0.2424 C.3 1 noname -0.0051 13 C10 -0.9387 -0.3704 1.4213 C.2 1 noname -0.0281 14 C11 1.9563 -0.9160 0.5013 C.2 1 noname -0.0178 15 C12 -2.7565 1.1705 1.0181 C.2 1 noname -0.0560 16 C13 -2.2584 0.0097 1.6393 C.2 1 noname -0.0520 17 C14 3.3661 -0.6856 0.5965 C.2 1 noname -0.0302 18 C15 1.4474 -2.1933 0.8904 C.2 1 noname -0.0302 19 C16 4.2250 -1.6860 1.1190 C.2 1 noname -0.0527 20 C17 2.2887 -3.1344 1.5336 C.2 1 noname -0.0527 21 C18 0.4621 8.1963 0.2342 C.3 1 noname -0.0164 22 C19 3.6736 -2.8887 1.6387 C.2 1 noname -0.0580 23 H1 1.4776 3.3365 0.1970 H 1 noname 0.0281 24 H2 1.6699 3.7160 -1.4871 H 1 noname 0.0281 25 H3 -0.4785 0.9691 -2.8391 H 1 noname 0.0244 26 H4 -0.8913 2.6995 -2.7785 H 1 noname 0.0244 27 H5 0.7394 2.1905 -3.2786 H 1 noname 0.0244 28 H6 -0.8264 4.3720 0.0912 H 1 noname 0.0280 29 H7 -0.5324 4.7513 -1.6229 H 1 noname 0.0280 30 H8 -2.3368 2.7487 -0.2866 H 1 noname 0.0626 31 H9 1.1585 5.7146 0.7287 H 1 noname 0.0427 32 H10 1.4524 6.0940 -0.9854 H 1 noname 0.0427 33 H11 -0.5963 -1.1432 1.9748 H 1 noname 0.0639 34 H12 -3.7072 1.4775 1.2716 H 1 noname 0.0622 35 H13 -2.8586 -0.5512 2.2631 H 1 noname 0.0623 36 H14 -0.9709 6.7711 0.5396 H 1 noname 0.1218 37 H15 3.7936 0.1887 0.2707 H 1 noname 0.0639 38 H16 0.4811 -2.4589 0.6810 H 1 noname 0.0639 39 H17 5.2350 -1.5430 1.1218 H 1 noname 0.0623 40 H18 1.8925 -3.9907 1.9212 H 1 noname 0.0623 41 H19 -0.2398 9.0278 0.2979 H 1 noname 0.0391 42 H20 0.9329 8.0431 1.2053 H 1 noname 0.0391 43 H21 1.2269 8.4224 -0.5088 H 1 noname 0.0391 44 H22 4.2801 -3.5747 2.0881 H 1 noname 0.0622 @BOND 1 1 7 2 2 2 7 1 3 2 8 1 4 2 14 1 5 3 12 1 6 3 21 1 7 3 36 1 8 4 5 1 9 4 6 1 10 4 7 1 11 4 9 1 12 5 10 1 13 5 23 1 14 5 24 1 15 6 8 1 16 6 11 2 17 8 13 2 18 9 25 1 19 9 26 1 20 9 27 1 21 10 12 1 22 10 28 1 23 10 29 1 24 11 15 1 25 11 30 1 26 12 31 1 27 12 32 1 28 13 16 1 29 13 33 1 30 14 17 2 31 14 18 1 32 15 16 2 33 15 34 1 34 16 35 1 35 17 19 1 36 17 37 1 37 18 20 2 38 18 38 1 39 19 22 2 40 19 39 1 41 20 22 1 42 20 40 1 43 21 41 1 44 21 42 1 45 21 43 1 46 22 44 1 @SUBSTRUCTURE 1 noname 1