@MOLECULE DB01462 57 59 1 SMALL USER_CHARGES @ATOM 1 O1 -4.3069 -3.3441 1.0837 O.2 1 noname -0.1445 2 N1 -4.0784 -2.2121 0.9302 N.2 1 noname -0.0130 3 O2 -5.0225 -1.3701 0.9335 O.3 1 noname -0.1445 4 C1 -2.8485 -1.8126 0.7547 C.2 1 noname 0.0504 5 C2 -2.4696 -0.5109 1.1953 C.2 1 noname 0.0684 6 C3 -1.9064 -2.6961 0.1212 C.2 1 noname 0.0339 7 C4 -1.1017 -0.1520 1.0001 C.2 1 noname 0.0313 8 C5 -0.5410 -2.3282 -0.0595 C.2 1 noname -0.0095 9 N2 -0.4645 1.0086 1.2509 N.2 1 noname -0.2130 10 C6 -0.1663 -1.0344 0.4232 C.2 1 noname -0.0377 11 C7 0.8244 0.8344 0.8877 C.2 1 noname -0.0317 12 N3 1.0263 -0.4118 0.4053 N.3 1 noname -0.0303 13 C8 1.8613 1.8559 1.0011 C.3 1 noname 0.0625 14 C9 2.2515 -0.9552 -0.0326 C.3 1 noname -0.0434 15 C10 1.9093 2.6394 -0.2299 C.2 1 noname -0.0630 16 C11 2.9620 -1.6256 1.1450 C.3 1 noname 0.0144 17 C12 2.8250 3.6773 -0.3580 C.2 1 noname -0.0441 18 C13 1.0393 2.3474 -1.2740 C.2 1 noname -0.0441 19 N4 4.2324 -2.1890 0.6909 N.3 1 noname -0.3022 20 C14 2.8707 4.4232 -1.5300 C.2 1 noname -0.0292 21 C15 1.0850 3.0933 -2.4460 C.2 1 noname -0.0292 22 C16 4.9113 -2.8295 1.8162 C.3 1 noname -0.0046 23 C17 5.0759 -1.1210 0.1568 C.3 1 noname -0.0046 24 C18 2.0007 4.1312 -2.5740 C.2 1 noname 0.0008 25 C19 4.0285 -3.9472 2.3752 C.3 1 noname -0.0524 26 C20 6.4054 -1.7106 -0.3184 C.3 1 noname -0.0524 27 O3 2.0451 4.8556 -3.7123 O.3 1 noname -0.2755 28 C21 1.1638 5.9636 -3.6029 C.3 1 noname 0.0505 29 C22 1.2141 6.7846 -4.8930 C.3 1 noname -0.0410 30 H1 -3.1850 0.1710 1.6551 H 1 noname 0.0670 31 H2 -2.2370 -3.6728 -0.2323 H 1 noname 0.0647 32 H3 0.1745 -2.9967 -0.5384 H 1 noname 0.0644 33 H4 1.5486 2.5351 1.7943 H 1 noname 0.0395 34 H5 2.8134 1.3308 1.0772 H 1 noname 0.0395 35 H6 1.9833 -1.7285 -0.7524 H 1 noname 0.0486 36 H7 2.8497 -0.1005 -0.3484 H 1 noname 0.0486 37 H8 3.2187 -0.8453 1.8615 H 1 noname 0.0447 38 H9 2.3523 -2.4733 1.4575 H 1 noname 0.0447 39 H10 3.5072 3.9063 0.4607 H 1 noname 0.0626 40 H11 0.3213 1.5335 -1.1736 H 1 noname 0.0626 41 H12 3.5888 5.2371 -1.6304 H 1 noname 0.0650 42 H13 0.4028 2.8643 -3.2647 H 1 noname 0.0650 43 H14 5.8064 -3.2936 1.4020 H 1 noname 0.0427 44 H15 5.0012 -2.0646 2.5875 H 1 noname 0.0427 45 H16 4.5546 -0.7368 -0.7200 H 1 noname 0.0427 46 H17 5.2908 -0.4598 0.9963 H 1 noname 0.0427 47 H18 4.0516 -3.9179 3.4646 H 1 noname 0.0243 48 H19 3.0041 -3.8082 2.0297 H 1 noname 0.0243 49 H20 4.4009 -4.9115 2.0297 H 1 noname 0.0243 50 H21 7.0129 -1.9800 0.5456 H 1 noname 0.0243 51 H22 6.2144 -2.5995 -0.9197 H 1 noname 0.0243 52 H23 6.9360 -0.9724 -0.9197 H 1 noname 0.0243 53 H24 0.1659 5.5338 -3.5149 H 1 noname 0.0568 54 H25 1.5662 6.5767 -2.7966 H 1 noname 0.0568 55 H26 1.2475 6.1124 -5.7504 H 1 noname 0.0254 56 H27 0.3260 7.4131 -4.9585 H 1 noname 0.0254 57 H28 2.1046 7.4131 -4.8892 H 1 noname 0.0254 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 4 5 2 5 4 6 1 6 5 7 1 7 6 8 2 8 7 9 1 9 7 10 2 10 8 10 1 11 9 11 2 12 10 12 1 13 11 13 1 14 11 12 1 15 12 14 1 16 13 15 1 17 14 16 1 18 15 17 2 19 15 18 1 20 16 19 1 21 17 20 1 22 18 21 2 23 19 22 1 24 19 23 1 25 20 24 2 26 21 24 1 27 22 25 1 28 23 26 1 29 24 27 1 30 27 28 1 31 28 29 1 32 5 30 1 33 6 31 1 34 8 32 1 35 13 33 1 36 13 34 1 37 14 35 1 38 14 36 1 39 16 37 1 40 16 38 1 41 17 39 1 42 18 40 1 43 20 41 1 44 21 42 1 45 22 43 1 46 22 44 1 47 23 45 1 48 23 46 1 49 25 47 1 50 25 48 1 51 25 49 1 52 26 50 1 53 26 51 1 54 26 52 1 55 28 53 1 56 28 54 1 57 29 55 1 58 29 56 1 59 29 57 1 @SUBSTRUCTURE 1 noname 1