@MOLECULE DB07123 45 47 1 SMALL USER_CHARGES @ATOM 1 O1 -1.5566 -0.0067 -1.6745 O.2 1 noname -0.2952 2 C1 -0.8562 -0.5165 -0.7733 C.2 1 noname 0.0127 3 N1 -1.4541 -1.3090 0.2969 N.3 1 noname -0.0681 4 C2 0.5915 -0.3441 -0.7480 C.2 1 noname -0.0213 5 C3 -2.8792 -1.5981 0.0688 C.3 1 noname 0.0064 6 C4 -1.1515 -1.1650 1.7475 C.3 1 noname 0.0064 7 C5 1.5658 -1.2401 -0.1615 C.2 1 noname -0.0197 8 C6 0.9493 0.9041 -1.3369 C.2 1 noname -0.0197 9 C7 -2.9796 -3.1284 0.3539 C.3 1 noname -0.0367 10 C8 -1.1348 -2.6637 2.2393 C.3 1 noname -0.0367 11 C9 2.9316 -0.8233 -0.1290 C.2 1 noname -0.0519 12 C10 2.3130 1.3105 -1.3105 C.2 1 noname -0.0519 13 C11 -2.2417 -3.6190 1.6488 C.3 1 noname -0.0349 14 C12 3.2753 0.4488 -0.6978 C.2 1 noname -0.0416 15 C13 -1.6402 -5.0036 1.3994 C.3 1 noname 0.0071 16 C14 4.6687 0.8819 -0.6485 C.3 1 noname 0.0007 17 C15 -2.7052 -5.9430 1.0607 C.2 1 noname -0.0577 18 C16 -2.3998 -7.2718 0.7901 C.2 1 noname -0.0649 19 C17 -4.0246 -5.5087 1.0088 C.2 1 noname -0.0649 20 C18 -3.4137 -8.1662 0.4677 C.2 1 noname -0.0634 21 C19 -5.0385 -6.4031 0.6863 C.2 1 noname -0.0634 22 C20 -4.7331 -7.7319 0.4157 C.2 1 noname -0.0694 23 H1 -3.4440 -1.0583 0.8289 H 1 noname 0.0435 24 H2 -3.0797 -1.4207 -0.9878 H 1 noname 0.0435 25 H3 -0.1467 -0.7508 1.8316 H 1 noname 0.0435 26 H4 -1.9942 -0.6482 2.2068 H 1 noname 0.0435 27 H5 1.2769 -2.2084 0.2471 H 1 noname 0.0630 28 H6 0.1925 1.5374 -1.8000 H 1 noname 0.0630 29 H7 -4.0381 -3.3217 0.5279 H 1 noname 0.0283 30 H8 -2.4668 -3.6120 -0.4776 H 1 noname 0.0283 31 H9 -0.1879 -3.0703 1.8842 H 1 noname 0.0283 32 H10 -1.3404 -2.6156 3.3087 H 1 noname 0.0283 33 H11 3.6936 -1.4609 0.3192 H 1 noname 0.0625 34 H12 2.6140 2.2614 -1.7501 H 1 noname 0.0625 35 H13 -3.0183 -3.6682 2.4120 H 1 noname 0.0307 36 H14 -1.0091 -4.9337 0.5135 H 1 noname 0.0318 37 H15 -1.2196 -5.3543 2.3419 H 1 noname 0.0318 38 H16 4.9824 0.9794 0.3909 H 1 noname 0.0279 39 H17 5.2962 0.1450 -1.1497 H 1 noname 0.0279 40 H18 4.7679 1.8448 -1.1497 H 1 noname 0.0279 41 H19 -1.3652 -7.6124 0.8309 H 1 noname 0.0625 42 H20 -4.2641 -4.4667 1.2210 H 1 noname 0.0625 43 H21 -3.1742 -9.2082 0.2555 H 1 noname 0.0622 44 H22 -6.0731 -6.0625 0.6456 H 1 noname 0.0622 45 H23 -5.5282 -8.4333 0.1629 H 1 noname 0.0622 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 2 7 4 8 1 8 5 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 9 13 1 13 10 13 1 14 11 14 2 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 1 19 17 18 2 20 17 19 1 21 18 20 1 22 19 21 2 23 20 22 2 24 21 22 1 25 5 23 1 26 5 24 1 27 6 25 1 28 6 26 1 29 7 27 1 30 8 28 1 31 9 29 1 32 9 30 1 33 10 31 1 34 10 32 1 35 11 33 1 36 12 34 1 37 13 35 1 38 15 36 1 39 15 37 1 40 16 38 1 41 16 39 1 42 16 40 1 43 18 41 1 44 19 42 1 45 20 43 1 46 21 44 1 47 22 45 1 @SUBSTRUCTURE 1 noname 1