@MOLECULE 119025898 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -0.9377 3.6107 -0.7386 O.2 1 noname -0.2815 2 N1 1.2684 0.0578 -0.1670 N.3 1 noname 0.0147 3 N2 1.4856 1.3347 -0.1324 N.2 1 noname -0.2508 4 C1 2.3528 -0.8534 -0.3075 C.3 1 noname -0.0224 5 C2 2.8755 -1.2416 1.0770 C.3 1 noname -0.0354 6 C3 4.0411 -2.2210 0.9260 C.3 1 noname -0.0520 7 C4 -0.0605 -0.1886 -0.0686 C.2 1 noname -0.0450 8 C5 -0.7225 1.0277 -0.0220 C.2 1 noname 0.0191 9 C6 0.3064 1.9700 -0.0475 C.2 1 noname 0.0637 10 C7 4.5638 -2.6092 2.3105 C.3 1 noname -0.0561 11 C8 -0.8340 -1.3628 -0.0008 C.2 1 noname -0.0325 12 C9 -2.1407 1.1298 0.0217 C.2 1 noname -0.0234 13 C10 0.0814 3.3416 -0.0890 C.2 1 noname 0.1419 14 C11 0.9402 4.3964 0.4956 C.3 1 noname 0.0377 15 C12 5.7295 -3.5886 2.1594 C.3 1 noname -0.0654 16 C13 -2.2425 -1.2914 0.0570 C.2 1 noname -0.0488 17 C14 -2.9055 -0.0499 0.0463 C.2 1 noname -0.0510 18 C15 0.5720 5.8374 0.4763 C.2 1 noname -0.0516 19 C16 1.5045 6.7609 1.0429 C.2 1 noname -0.0551 20 C17 -0.6499 6.3621 -0.0611 C.2 1 noname -0.0551 21 C18 1.2256 8.1492 1.0579 C.2 1 noname -0.0600 22 C19 -0.9031 7.7469 -0.0380 C.2 1 noname -0.0600 23 C20 0.0191 8.6550 0.5146 C.2 1 noname -0.0615 24 H1 2.0113 -1.7467 -0.8305 H 1 noname 0.0490 25 H2 3.1523 -0.3814 -0.8785 H 1 noname 0.0490 26 H3 2.0760 -1.7136 1.6480 H 1 noname 0.0283 27 H4 3.2170 -0.3483 1.6000 H 1 noname 0.0283 28 H5 3.6997 -3.1143 0.4029 H 1 noname 0.0267 29 H6 4.8407 -1.7490 0.3550 H 1 noname 0.0267 30 H7 3.7643 -3.0812 2.8815 H 1 noname 0.0264 31 H8 4.9053 -1.7159 2.8335 H 1 noname 0.0264 32 H9 -0.3593 -2.2582 0.0205 H 1 noname 0.0643 33 H10 -2.6505 2.0199 0.0282 H 1 noname 0.0630 34 H11 1.2314 4.1093 1.5060 H 1 noname 0.0400 35 H12 1.9278 4.3037 0.0437 H 1 noname 0.0400 36 H13 6.1019 -3.8652 3.1458 H 1 noname 0.0230 37 H14 5.3880 -4.4819 1.6364 H 1 noname 0.0230 38 H15 6.5290 -3.1166 1.5884 H 1 noname 0.0230 39 H16 -2.7930 -2.1510 0.1125 H 1 noname 0.0623 40 H17 -3.9370 0.0092 0.0658 H 1 noname 0.0622 41 H18 2.3969 6.4947 1.4578 H 1 noname 0.0625 42 H19 -1.3894 5.8014 -0.4740 H 1 noname 0.0625 43 H20 1.9028 8.7939 1.4656 H 1 noname 0.0622 44 H21 -1.7755 8.1002 -0.4310 H 1 noname 0.0622 45 H22 -0.1770 9.6560 0.5237 H 1 noname 0.0622 @BOND 1 1 13 2 2 2 3 1 3 2 4 1 4 2 7 1 5 3 9 2 6 4 5 1 7 4 24 1 8 4 25 1 9 5 6 1 10 5 26 1 11 5 27 1 12 6 10 1 13 6 28 1 14 6 29 1 15 7 8 1 16 7 11 2 17 8 9 1 18 8 12 2 19 9 13 1 20 10 15 1 21 10 30 1 22 10 31 1 23 11 16 1 24 11 32 1 25 12 17 1 26 12 33 1 27 13 14 1 28 14 18 1 29 14 34 1 30 14 35 1 31 15 36 1 32 15 37 1 33 15 38 1 34 16 17 2 35 16 39 1 36 17 40 1 37 18 19 2 38 18 20 1 39 19 21 1 40 19 41 1 41 20 22 2 42 20 42 1 43 21 23 2 44 21 43 1 45 22 23 1 46 22 44 1 47 23 45 1 @SUBSTRUCTURE 1 noname 1