@MOLECULE 119518 39 43 1 SMALL USER_CHARGES @ATOM 1 O1 1.3179 -0.1404 0.0163 O.3 1 noname -0.3544 2 C1 1.7398 1.1460 -0.1199 C.2 1 noname 0.1318 3 C2 -0.0260 -0.1092 0.1260 C.2 1 noname 0.0282 4 N1 0.6876 1.9903 -0.0983 N.2 1 noname -0.2007 5 N2 3.0189 1.5211 -0.2563 N.3 1 noname -0.0643 6 C3 -0.4085 1.2382 0.0499 C.2 1 noname 0.0443 7 C4 -0.9412 -1.1821 0.2863 C.2 1 noname 0.0027 8 C5 -1.7678 1.6150 0.1218 C.2 1 noname 0.0124 9 C6 -2.3029 -0.7840 0.3523 C.2 1 noname -0.0248 10 C7 -2.7694 0.5887 0.2699 C.2 1 noname -0.0195 11 C8 -4.1988 0.9486 0.3218 C.2 1 noname -0.0223 12 C9 -5.1984 -0.0701 0.4926 C.2 1 noname -0.0644 13 C10 -4.6848 2.3017 0.1807 C.2 1 noname 0.0094 14 N3 -6.5262 0.2710 0.4987 N.3 1 noname -0.0965 15 C11 -6.0503 2.6830 0.2131 C.2 1 noname 0.0086 16 C12 -6.9195 1.5744 0.3903 C.2 1 noname 0.0056 17 C13 -7.6374 -0.5141 0.5697 C.2 1 noname -0.0679 18 N4 -8.2478 1.6497 0.4688 N.2 1 noname -0.2258 19 C14 -7.7688 -1.9381 0.4350 C.2 1 noname 0.0196 20 C15 -8.7060 0.3939 0.5976 C.2 1 noname 0.0262 21 C16 -8.8693 -2.7642 0.6996 C.2 1 noname 0.0337 22 C17 -6.8719 -2.7931 -0.2058 C.2 1 noname -0.0626 23 N5 -8.5841 -3.9978 0.2546 N.2 1 noname -0.2925 24 N6 -7.4051 -4.0089 -0.2830 N.3 1 noname -0.0211 25 C18 -6.7840 -5.1354 -0.8602 C.3 1 noname -0.0366 26 H1 3.7472 0.8232 -0.3077 H 1 noname 0.1278 27 H2 3.2548 2.5019 -0.3077 H 1 noname 0.1278 28 H3 -0.6252 -2.2231 0.3531 H 1 noname 0.0651 29 H4 -2.0367 2.6698 0.0646 H 1 noname 0.0652 30 H5 -3.0356 -1.5818 0.4737 H 1 noname 0.0630 31 H6 -4.9444 -1.1224 0.6202 H 1 noname 0.0802 32 H7 -3.9598 3.1029 0.0376 H 1 noname 0.0630 33 H8 -6.3933 3.7128 0.1130 H 1 noname 0.0659 34 H9 -9.7635 0.1530 0.7060 H 1 noname 0.0860 35 H10 -9.8079 -2.4882 1.1803 H 1 noname 0.0863 36 H11 -5.8846 -2.5439 -0.5949 H 1 noname 0.0816 37 H12 -6.4207 -5.7941 -0.0713 H 1 noname 0.0453 38 H13 -7.5048 -5.6713 -1.4777 H 1 noname 0.0453 39 H14 -5.9461 -4.8118 -1.4777 H 1 noname 0.0453 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 3 6 2 6 3 7 1 7 4 6 1 8 6 8 1 9 7 9 2 10 8 10 2 11 9 10 1 12 10 11 1 13 11 12 2 14 11 13 1 15 12 14 1 16 13 15 2 17 14 16 1 18 14 17 1 19 15 16 1 20 16 18 2 21 17 19 1 22 17 20 2 23 18 20 1 24 19 21 1 25 19 22 2 26 21 23 2 27 22 24 1 28 23 24 1 29 24 25 1 30 5 26 1 31 5 27 1 32 7 28 1 33 8 29 1 34 9 30 1 35 12 31 1 36 13 32 1 37 15 33 1 38 20 34 1 39 21 35 1 40 22 36 1 41 25 37 1 42 25 38 1 43 25 39 1 @SUBSTRUCTURE 1 noname 1