@MOLECULE DB01433 57 58 1 SMALL USER_CHARGES @ATOM 1 O1 -0.1985 -5.2086 0.6416 O.2 1 noname -0.2550 2 C1 -0.2040 -4.4679 -0.3652 C.2 1 noname 0.1396 3 O2 -1.1022 -3.4646 -0.4603 O.3 1 noname -0.2047 4 C2 0.7610 -4.6879 -1.4386 C.3 1 noname 0.0220 5 C3 -1.1084 -2.6232 -1.6041 C.3 1 noname 0.0808 6 C4 -1.6034 -1.2302 -1.2098 C.3 1 noname 0.0485 7 C5 -2.0384 -3.2132 -2.6662 C.3 1 noname -0.0277 8 C6 -0.7160 -0.6672 -0.1963 C.2 1 noname -0.0492 9 C7 -1.6098 -0.3650 -2.3859 C.2 1 noname -0.0492 10 C8 -3.0216 -1.3338 -0.6452 C.3 1 noname -0.0214 11 C9 -1.5434 -4.6062 -3.0605 C.3 1 noname -0.0628 12 C10 -1.2153 0.2220 0.7481 C.2 1 noname -0.0535 13 C11 0.6282 -1.0204 -0.1759 C.2 1 noname -0.0535 14 C12 -2.3870 -0.6978 -3.4892 C.2 1 noname -0.0535 15 C13 -0.8386 0.7913 -2.4022 C.2 1 noname -0.0535 16 C14 -3.0149 -2.2404 0.5873 C.3 1 noname 0.0074 17 C15 -0.3705 0.7580 1.7130 C.2 1 noname -0.0596 18 C16 1.4731 -0.4844 0.7890 C.2 1 noname -0.0596 19 C17 -2.3931 0.1259 -4.6089 C.2 1 noname -0.0596 20 C18 -0.8447 1.6150 -3.5219 C.2 1 noname -0.0596 21 N1 -4.3701 -2.3394 1.1268 N.3 1 noname -0.3066 22 C19 -2.0850 -1.6504 1.6493 C.3 1 noname -0.0495 23 C20 0.9737 0.4048 1.7335 C.2 1 noname -0.0614 24 C21 -1.6219 1.2823 -4.6252 C.2 1 noname -0.0614 25 C22 -5.2587 -2.9031 0.1119 C.3 1 noname -0.0133 26 C23 -4.3637 -3.2057 2.3045 C.3 1 noname -0.0133 27 H1 0.8977 -5.7586 -1.5905 H 1 noname 0.0336 28 H2 0.3911 -4.2347 -2.3583 H 1 noname 0.0336 29 H3 1.7147 -4.2347 -1.1682 H 1 noname 0.0336 30 H4 -0.0754 -2.5952 -1.9507 H 1 noname 0.0622 31 H5 -3.0112 -3.3471 -2.1932 H 1 noname 0.0291 32 H6 -1.9446 -2.5838 -3.5512 H 1 noname 0.0291 33 H7 -3.2968 -0.3368 -0.3009 H 1 noname 0.0296 34 H8 -3.6255 -1.8353 -1.4014 H 1 noname 0.0296 35 H9 -1.3372 -5.1865 -2.1611 H 1 noname 0.0231 36 H10 -2.3088 -5.1102 -3.6506 H 1 noname 0.0231 37 H11 -0.6316 -4.5142 -3.6506 H 1 noname 0.0231 38 H12 -2.2694 0.4991 0.7321 H 1 noname 0.0625 39 H13 1.0198 -1.7178 -0.9165 H 1 noname 0.0625 40 H14 -2.9917 -1.6045 -3.4764 H 1 noname 0.0625 41 H15 -0.2291 1.0522 -1.5370 H 1 noname 0.0625 42 H16 -2.7028 -3.2501 0.3205 H 1 noname 0.0464 43 H17 -0.7621 1.4554 2.4537 H 1 noname 0.0622 44 H18 2.5272 -0.7614 0.8050 H 1 noname 0.0622 45 H19 -3.0026 -0.1350 -5.4741 H 1 noname 0.0622 46 H20 -0.2400 2.5218 -3.5347 H 1 noname 0.0622 47 H21 -2.4665 -1.8925 2.6413 H 1 noname 0.0246 48 H22 -1.0862 -2.0707 1.5317 H 1 noname 0.0246 49 H23 -2.0397 -0.5677 1.5317 H 1 noname 0.0246 50 H24 1.6362 0.8251 2.4901 H 1 noname 0.0622 51 H25 -1.6267 1.9282 -5.5032 H 1 noname 0.0622 52 H26 -6.0819 -3.4254 0.5994 H 1 noname 0.0394 53 H27 -5.6551 -2.1006 -0.5102 H 1 noname 0.0394 54 H28 -4.7016 -3.6037 -0.5102 H 1 noname 0.0394 55 H29 -4.3654 -4.2488 1.9882 H 1 noname 0.0394 56 H30 -3.4705 -3.0071 2.8968 H 1 noname 0.0394 57 H31 -5.2504 -3.0071 2.9064 H 1 noname 0.0394 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 5 6 1 6 5 7 1 7 6 8 1 8 6 9 1 9 6 10 1 10 7 11 1 11 8 12 2 12 8 13 1 13 9 14 2 14 9 15 1 15 10 16 1 16 12 17 1 17 13 18 2 18 14 19 1 19 15 20 2 20 16 21 1 21 16 22 1 22 17 23 2 23 18 23 1 24 19 24 2 25 20 24 1 26 21 25 1 27 21 26 1 28 4 27 1 29 4 28 1 30 4 29 1 31 5 30 1 32 7 31 1 33 7 32 1 34 10 33 1 35 10 34 1 36 11 35 1 37 11 36 1 38 11 37 1 39 12 38 1 40 13 39 1 41 14 40 1 42 15 41 1 43 16 42 1 44 17 43 1 45 18 44 1 46 19 45 1 47 20 46 1 48 22 47 1 49 22 48 1 50 22 49 1 51 23 50 1 52 24 51 1 53 25 52 1 54 25 53 1 55 25 54 1 56 26 55 1 57 26 56 1 58 26 57 1 @SUBSTRUCTURE 1 noname 1