@MOLECULE 172310 48 50 1 SMALL USER_CHARGES @ATOM 1 N1 -5.6052 2.1997 -1.1976 N.2 1 noname -0.2744 2 C1 -6.3174 2.3531 -0.0228 C.2 1 noname 0.0140 3 C2 -4.2559 1.9353 -1.2504 C.2 1 noname 0.0136 4 N2 -7.6261 2.6356 -0.0790 N.3 1 noname -0.1210 5 C3 -5.6881 2.2169 1.2414 C.2 1 noname -0.0443 6 C4 -3.5588 1.8382 -0.0160 C.2 1 noname -0.0362 7 C5 -3.5670 1.7612 -2.5257 C.3 1 noname 0.0383 8 C6 -4.2886 1.9439 1.2103 C.2 1 noname -0.0279 9 C7 -2.2753 1.7166 -0.0031 C.1 1 noname -0.0302 10 C8 -1.1039 1.4761 0.0013 C.1 1 noname -0.0194 11 C9 0.1234 1.0465 0.0000 C.2 1 noname 0.0133 12 C10 0.5262 -0.3645 -0.0008 C.2 1 noname -0.0053 13 C11 1.0623 2.1128 -0.0013 C.2 1 noname 0.0215 14 C12 -0.4134 -1.5262 -0.0005 C.2 1 noname -0.0266 15 C13 1.9570 -0.6126 -0.0011 C.2 1 noname -0.0216 16 N3 2.3829 1.7624 -0.0016 N.2 1 noname -0.2595 17 C14 0.6382 3.5098 -0.0023 C.3 1 noname 0.0440 18 C15 0.0394 -2.9049 -0.0003 C.2 1 noname -0.0306 19 C16 -1.8456 -1.3100 -0.0003 C.2 1 noname -0.0306 20 C17 2.8606 0.4755 -0.0013 C.2 1 noname -0.0094 21 C18 1.1796 4.2063 -1.2524 C.3 1 noname -0.0597 22 C19 -0.8967 -3.9911 0.0000 C.2 1 noname -0.0008 23 C20 -2.7686 -2.3804 0.0000 C.2 1 noname -0.0008 24 N4 -2.2325 -3.6462 0.0002 N.2 1 noname -0.2703 25 C21 -0.4604 -5.3844 0.0002 C.3 1 noname 0.0316 26 C22 -4.2110 -2.1543 0.0002 C.3 1 noname 0.0316 27 H1 -7.9347 3.5970 -0.1002 H 1 noname 0.1257 28 H2 -8.3038 1.8870 -0.1002 H 1 noname 0.1257 29 H3 -6.2429 2.3156 2.1745 H 1 noname 0.0656 30 H4 -3.4538 0.6975 -2.7353 H 1 noname 0.0296 31 H5 -4.1494 2.2280 -3.3200 H 1 noname 0.0296 32 H6 -2.5833 2.2280 -2.4741 H 1 noname 0.0296 33 H7 -3.7597 1.8116 2.1541 H 1 noname 0.0637 34 H8 2.3569 -1.6266 -0.0010 H 1 noname 0.0645 35 H9 -0.4489 3.4930 -0.0796 H 1 noname 0.0329 36 H10 1.1160 3.9688 0.8632 H 1 noname 0.0329 37 H11 1.1060 -3.1295 -0.0004 H 1 noname 0.0648 38 H12 -2.2466 -0.2964 -0.0004 H 1 noname 0.0648 39 H13 3.9395 0.3204 -0.0013 H 1 noname 0.0839 40 H14 1.4941 3.4566 -1.9785 H 1 noname 0.0234 41 H15 0.3986 4.8292 -1.6884 H 1 noname 0.0234 42 H16 2.0319 4.8292 -0.9809 H 1 noname 0.0234 43 H17 -0.3519 -5.7310 1.0279 H 1 noname 0.0295 44 H18 -1.2011 -5.9971 -0.5136 H 1 noname 0.0295 45 H19 0.4975 -5.4652 -0.5136 H 1 noname 0.0295 46 H20 -4.5698 -2.0980 1.0279 H 1 noname 0.0295 47 H21 -4.4322 -1.2188 -0.5136 H 1 noname 0.0295 48 H22 -4.7078 -2.9773 -0.5136 H 1 noname 0.0295 @BOND 1 1 2 2 2 1 3 1 3 2 4 1 4 2 5 1 5 3 6 2 6 3 7 1 7 5 8 2 8 6 9 1 9 6 8 1 10 9 10 3 11 10 11 1 12 11 12 2 13 11 13 1 14 12 14 1 15 12 15 1 16 13 16 2 17 13 17 1 18 14 18 2 19 14 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 18 22 1 24 19 23 2 25 22 24 2 26 22 25 1 27 23 26 1 28 23 24 1 29 4 27 1 30 4 28 1 31 5 29 1 32 7 30 1 33 7 31 1 34 7 32 1 35 8 33 1 36 15 34 1 37 17 35 1 38 17 36 1 39 18 37 1 40 19 38 1 41 20 39 1 42 21 40 1 43 21 41 1 44 21 42 1 45 25 43 1 46 25 44 1 47 25 45 1 48 26 46 1 49 26 47 1 50 26 48 1 @SUBSTRUCTURE 1 noname 1