@MOLECULE 72941755 45 47 1 SMALL USER_CHARGES @ATOM 1 N1 -0.3712 -0.1843 1.5619 N.3 1 noname -0.0204 2 N2 0.9163 -3.5056 1.2575 N.3 1 noname -0.3194 3 C1 -0.9249 -0.9135 2.6757 C.3 1 noname 0.0119 4 C2 -1.2099 -2.3971 2.2988 C.3 1 noname -0.0181 5 C3 -1.2665 0.4025 0.7327 C.2 1 noname -0.0348 6 C4 0.9513 -0.3654 1.2685 C.2 1 noname -0.0348 7 C5 0.5913 -1.2175 -1.1627 C.3 1 noname 0.0119 8 C6 -0.9090 -1.4293 -1.0021 C.3 1 noname 0.0119 9 C7 -1.5467 -0.1821 -0.5338 C.2 1 noname -0.0555 10 C8 1.3998 -0.9666 0.0561 C.2 1 noname -0.0555 11 C9 0.0453 -3.3090 2.4012 C.3 1 noname -0.0013 12 C10 -2.0511 -3.1507 3.3186 C.3 1 noname -0.0600 13 C11 1.9101 -0.0839 2.2740 C.2 1 noname -0.0607 14 C12 -1.9592 1.5609 1.1547 C.2 1 noname -0.0607 15 C13 2.7357 -1.4207 -0.0164 C.2 1 noname -0.0660 16 C14 -2.4688 0.4430 -1.3797 C.2 1 noname -0.0660 17 C15 3.2592 -0.4270 2.1297 C.2 1 noname -0.0704 18 C16 -2.9051 2.1521 0.3027 C.2 1 noname -0.0704 19 C17 3.6667 -1.1146 0.9806 C.2 1 noname -0.0857 20 C18 -3.1377 1.6025 -0.9683 C.2 1 noname -0.0857 21 C19 2.0110 -4.4015 1.6268 C.3 1 noname -0.0164 22 H1 -1.8503 -0.4364 2.9984 H 1 noname 0.0442 23 H2 -0.2093 -0.9582 3.4967 H 1 noname 0.0442 24 H3 -1.7637 -2.4583 1.3504 H 1 noname 0.0326 25 H4 -1.3395 -1.7198 -1.9604 H 1 noname 0.0320 26 H5 -1.0208 -2.1748 -0.2148 H 1 noname 0.0320 27 H6 0.7706 -0.4234 -1.8875 H 1 noname 0.0320 28 H7 1.0323 -2.1070 -1.6127 H 1 noname 0.0320 29 H8 -0.2418 -4.2778 2.8100 H 1 noname 0.0431 30 H9 0.6640 -2.9042 3.2021 H 1 noname 0.0431 31 H10 -2.2022 -4.1753 2.9789 H 1 noname 0.0234 32 H11 -3.0171 -2.6579 3.4280 H 1 noname 0.0234 33 H12 -1.5364 -3.1587 4.2794 H 1 noname 0.0234 34 H13 -1.8004 1.9691 2.0816 H 1 noname 0.0639 35 H14 1.6168 0.2796 3.1765 H 1 noname 0.0639 36 H15 -2.6522 0.0651 -2.3083 H 1 noname 0.0626 37 H16 3.0467 -2.0332 -0.7670 H 1 noname 0.0626 38 H17 0.3825 -3.9183 0.4898 H 1 noname 0.1219 39 H18 3.9131 -0.2735 2.8937 H 1 noname 0.0623 40 H19 -3.4264 2.9724 0.6091 H 1 noname 0.0623 41 H20 4.6140 -1.4691 0.9138 H 1 noname 0.0622 42 H21 -3.7956 2.0380 -1.6051 H 1 noname 0.0622 43 H22 2.6652 -4.5492 0.7676 H 1 noname 0.0391 44 H23 1.6036 -5.3619 1.9426 H 1 noname 0.0391 45 H24 2.5802 -3.9613 2.4455 H 1 noname 0.0391 @BOND 1 1 3 1 2 1 5 1 3 1 6 1 4 2 11 1 5 2 21 1 6 2 38 1 7 3 4 1 8 3 22 1 9 3 23 1 10 4 11 1 11 4 12 1 12 4 24 1 13 5 9 1 14 5 14 2 15 6 10 1 16 6 13 2 17 7 8 1 18 7 10 1 19 7 27 1 20 7 28 1 21 8 9 1 22 8 25 1 23 8 26 1 24 9 16 2 25 10 15 2 26 11 29 1 27 11 30 1 28 12 31 1 29 12 32 1 30 12 33 1 31 13 17 1 32 13 35 1 33 14 18 1 34 14 34 1 35 15 19 1 36 15 37 1 37 16 20 1 38 16 36 1 39 17 19 2 40 17 39 1 41 18 20 2 42 18 40 1 43 19 41 1 44 20 42 1 45 21 43 1 46 21 44 1 47 21 45 1 @SUBSTRUCTURE 1 noname 1