@MOLECULE DB01616 48 49 1 SMALL USER_CHARGES @ATOM 1 N1 -3.9743 -2.1507 1.6998 N.3 1 noname -0.3035 2 C1 -3.3088 -1.4060 0.6321 C.3 1 noname -0.0015 3 C2 -5.3970 -2.2809 1.3896 C.3 1 noname -0.0015 4 C3 -3.8148 -1.4358 2.9651 C.3 1 noname -0.0046 5 C4 -1.8199 -1.2697 0.9568 C.3 1 noname -0.0363 6 C5 -6.0934 -3.0603 2.5070 C.3 1 noname -0.0363 7 C6 -4.4405 -0.0446 2.8472 C.3 1 noname -0.0524 8 C7 -1.1235 -0.4904 -0.1606 C.3 1 noname 0.0060 9 C8 -7.5824 -3.1965 2.1823 C.3 1 noname 0.0060 10 C9 0.2973 -0.3604 0.1492 C.2 1 noname -0.0579 11 C10 -8.2469 -3.9402 3.2486 C.2 1 noname -0.0579 12 C11 1.1947 -1.3292 -0.2845 C.2 1 noname -0.0651 13 C12 0.7526 0.7323 0.8778 C.2 1 noname -0.0651 14 C13 -9.6121 -4.1911 3.1744 C.2 1 noname -0.0651 15 C14 -7.5144 -4.3973 4.3379 C.2 1 noname -0.0651 16 C15 2.5474 -1.2055 0.0104 C.2 1 noname -0.0635 17 C16 2.1053 0.8560 1.1728 C.2 1 noname -0.0635 18 C17 -10.2447 -4.8992 4.1896 C.2 1 noname -0.0635 19 C18 -8.1471 -5.1054 5.3531 C.2 1 noname -0.0635 20 C19 3.0027 -0.1128 0.7391 C.2 1 noname -0.0695 21 C20 -9.5122 -5.3563 5.2789 C.2 1 noname -0.0695 22 H1 -3.3952 -2.0224 -0.2627 H 1 noname 0.0430 23 H2 -3.7419 -0.4058 0.6488 H 1 noname 0.0430 24 H3 -5.7994 -1.2679 1.3952 H 1 noname 0.0430 25 H4 -5.4528 -2.8845 0.4837 H 1 noname 0.0430 26 H5 -4.3929 -1.9950 3.7008 H 1 noname 0.0427 27 H6 -2.7416 -1.3032 3.1018 H 1 noname 0.0427 28 H7 -1.7488 -0.6598 1.8574 H 1 noname 0.0283 29 H8 -1.4021 -2.2764 0.9459 H 1 noname 0.0283 30 H9 -5.6756 -4.0669 2.4961 H 1 noname 0.0283 31 H10 -6.0223 -2.4504 3.4076 H 1 noname 0.0283 32 H11 -4.6215 0.3580 3.8438 H 1 noname 0.0243 33 H12 -3.7611 0.6147 2.3069 H 1 noname 0.0243 34 H13 -5.3845 -0.1153 2.3069 H 1 noname 0.0243 35 H14 -1.1788 -1.0938 -1.0667 H 1 noname 0.0316 36 H15 -1.5254 0.5228 -0.1552 H 1 noname 0.0316 37 H16 -8.0158 -2.1965 2.1992 H 1 noname 0.0316 38 H17 -7.6692 -3.8131 1.2877 H 1 noname 0.0316 39 H18 0.8377 -2.1861 -0.8559 H 1 noname 0.0625 40 H19 0.0489 1.4920 1.2179 H 1 noname 0.0625 41 H20 -10.1864 -3.8327 2.3202 H 1 noname 0.0625 42 H21 -6.4439 -4.2005 4.3961 H 1 noname 0.0625 43 H22 3.2511 -1.9652 -0.3296 H 1 noname 0.0622 44 H23 2.4623 1.7129 1.7442 H 1 noname 0.0622 45 H24 -11.3152 -5.0959 4.1314 H 1 noname 0.0622 46 H25 -7.5727 -5.4638 6.2073 H 1 noname 0.0622 47 H26 4.0634 -0.0158 0.9704 H 1 noname 0.0622 48 H27 -10.0084 -5.9115 6.0749 H 1 noname 0.0622 @BOND 1 1 2 1 2 1 3 1 3 1 4 1 4 2 5 1 5 3 6 1 6 4 7 1 7 5 8 1 8 6 9 1 9 8 10 1 10 9 11 1 11 10 12 2 12 10 13 1 13 11 14 2 14 11 15 1 15 12 16 1 16 13 17 2 17 14 18 1 18 15 19 2 19 16 20 2 20 17 20 1 21 18 21 2 22 19 21 1 23 2 22 1 24 2 23 1 25 3 24 1 26 3 25 1 27 4 26 1 28 4 27 1 29 5 28 1 30 5 29 1 31 6 30 1 32 6 31 1 33 7 32 1 34 7 33 1 35 7 34 1 36 8 35 1 37 8 36 1 38 9 37 1 39 9 38 1 40 12 39 1 41 13 40 1 42 14 41 1 43 15 42 1 44 16 43 1 45 17 44 1 46 18 45 1 47 19 46 1 48 20 47 1 49 21 48 1 @SUBSTRUCTURE 1 noname 1