@MOLECULE 90479501 52 56 1 SMALL USER_CHARGES @ATOM 1 O1 3.8666 -1.1407 0.5971 O.3 1 noname 0.0000 2 N1 3.0406 3.7027 -1.1942 N.3 1 noname 0.0000 3 N2 0.8478 -0.2463 -0.1616 N.3 1 noname 0.0000 4 C1 2.2170 1.3745 -1.1975 C.3 1 noname 0.0000 5 C2 3.5264 2.2543 -1.1305 C.3 1 noname 0.0000 6 C3 1.5692 0.9464 0.1801 C.3 1 noname 0.0000 7 C4 3.6239 2.0331 1.3605 C.3 1 noname 0.0000 8 C5 4.4655 1.9449 0.0750 C.3 1 noname 0.0000 9 C6 2.5524 0.8585 1.4040 C.3 1 noname 0.0000 10 C7 1.1997 2.2528 -2.0002 C.3 1 noname 0.0000 11 C8 1.7480 3.6823 -2.0158 C.3 1 noname 0.0000 12 C9 3.1231 3.5336 1.4993 C.3 1 noname 0.0000 13 C10 2.7801 4.3292 0.1858 C.3 1 noname 0.0000 14 C11 2.2198 0.0581 -1.8996 C.2 1 noname 0.0000 15 C12 4.0289 4.5692 -1.9455 C.3 1 noname 0.0000 16 C13 1.3328 -0.8146 -1.2707 C.2 1 noname 0.0000 17 C14 3.1740 -0.5474 1.6917 C.3 1 noname 0.0000 18 C15 1.9461 3.7727 2.5130 C.3 1 noname 0.0000 19 C16 2.7149 -0.2702 -3.1893 C.2 1 noname 0.0000 20 C17 0.9443 -2.0288 -1.8623 C.2 1 noname 0.0000 21 C18 2.3032 3.3943 3.9543 C.3 1 noname 0.0000 22 C19 2.2511 -1.4187 -3.8383 C.2 1 noname 0.0000 23 C20 1.3699 -2.3187 -3.1693 C.2 1 noname 0.0000 24 H1 4.0867 2.0250 -2.0342 H 1 noname 0.0000 25 H2 0.8028 1.6650 0.4904 H 1 noname 0.0000 26 H3 4.3046 1.8710 2.1983 H 1 noname 0.0000 27 H4 4.9405 0.9785 -0.0470 H 1 noname 0.0000 28 H5 5.2481 2.7078 0.0995 H 1 noname 0.0000 29 H6 1.9332 1.0063 2.2937 H 1 noname 0.0000 30 H7 0.1842 2.2275 -1.5786 H 1 noname 0.0000 31 H8 1.0866 1.9283 -3.0429 H 1 noname 0.0000 32 H9 0.9470 4.3553 -1.6686 H 1 noname 0.0000 33 H10 1.8717 3.9564 -3.0739 H 1 noname 0.0000 34 H11 3.9869 4.0653 1.9383 H 1 noname 0.0000 35 H12 1.7367 4.6640 0.2375 H 1 noname 0.0000 36 H13 3.3058 5.2944 0.3145 H 1 noname 0.0000 37 H14 3.6681 5.6029 -1.9934 H 1 noname 0.0000 38 H15 4.1741 4.2475 -2.9831 H 1 noname 0.0000 39 H16 5.0156 4.5863 -1.4724 H 1 noname 0.0000 40 H17 -0.0214 -0.4848 0.2138 H 1 noname 0.0000 41 H18 2.3970 -1.2346 1.9842 H 1 noname 0.0000 42 H19 3.8737 -0.4916 2.5250 H 1 noname 0.0000 43 H20 1.0403 3.2477 2.1887 H 1 noname 0.0000 44 H21 1.6730 4.8400 2.5509 H 1 noname 0.0000 45 H22 3.3106 0.3981 -3.6889 H 1 noname 0.0000 46 H23 0.3282 -2.6802 -1.3666 H 1 noname 0.0000 47 H24 1.4459 3.6047 4.6060 H 1 noname 0.0000 48 H25 2.5550 2.3386 4.0270 H 1 noname 0.0000 49 H26 3.1654 3.9884 4.2705 H 1 noname 0.0000 50 H27 2.4920 -1.5910 -4.8158 H 1 noname 0.0000 51 H28 4.7464 -0.6872 0.5747 H 1 noname 0.0000 52 H29 1.0122 -3.1387 -3.6667 H 1 noname 0.0000 @BOND 1 1 17 1 2 1 51 1 3 2 5 1 4 2 11 1 5 2 13 1 6 2 15 1 7 3 6 1 8 3 16 1 9 3 40 1 10 4 5 1 11 4 6 1 12 4 10 1 13 4 14 1 14 5 8 1 15 5 24 1 16 6 9 1 17 6 25 1 18 7 8 1 19 7 9 1 20 7 12 1 21 7 26 1 22 8 27 1 23 8 28 1 24 9 17 1 25 9 29 1 26 10 11 1 27 10 30 1 28 10 31 1 29 11 32 1 30 11 33 1 31 12 13 1 32 12 18 1 33 12 34 1 34 13 35 1 35 13 36 1 36 14 16 1 37 14 19 2 38 15 37 1 39 15 38 1 40 15 39 1 41 16 20 2 42 17 41 1 43 17 42 1 44 18 21 1 45 18 43 1 46 18 44 1 47 19 22 1 48 19 45 1 49 20 23 1 50 20 46 1 51 21 47 1 52 21 48 1 53 21 49 1 54 22 23 2 55 22 50 1 56 23 52 1 @SUBSTRUCTURE 1 noname 1