@MOLECULE 125314 56 59 1 SMALL USER_CHARGES @ATOM 1 O1 -1.3309 2.3249 -1.8520 O.3 1 noname -0.2487 2 C1 -0.9592 1.3056 -1.0486 C.2 1 noname 0.0326 3 C2 -0.1754 2.9347 -2.4082 C.3 1 noname 0.0440 4 N1 -0.7188 1.5424 0.2951 N.2 1 noname -0.2277 5 C3 -0.8188 0.0087 -1.5837 C.2 1 noname 0.0027 6 C4 -0.3093 0.5692 1.1902 C.2 1 noname 0.0076 7 C5 -0.4074 -0.9981 -0.6775 C.2 1 noname -0.0266 8 C6 -0.1142 -0.7495 0.7075 C.2 1 noname -0.0101 9 N2 0.3602 -1.7365 1.5469 N.3 1 noname 0.0115 10 C7 0.6007 -3.0197 1.1379 C.2 1 noname 0.0553 11 N3 1.5107 -3.1682 0.1106 N.2 1 noname -0.2469 12 C8 -0.2338 -4.1165 1.5359 C.2 1 noname 0.0063 13 C9 1.6071 -4.3100 -0.6360 C.2 1 noname 0.0172 14 C10 -1.2320 -3.9575 2.5433 C.2 1 noname 0.0642 15 C11 -0.0941 -5.3169 0.7669 C.2 1 noname -0.0018 16 C12 0.7797 -5.4126 -0.3391 C.2 1 noname -0.0263 17 N4 -1.0529 -3.0518 3.5598 N.2 1 noname -0.2500 18 C13 -2.4376 -4.7145 2.5662 C.2 1 noname 0.0374 19 C14 0.8250 -6.6229 -1.1543 C.3 1 noname 0.0854 20 C15 -1.9059 -2.8683 4.6183 C.2 1 noname 0.0550 21 N5 -2.9467 -5.6363 1.7416 N.2 1 noname -0.2203 22 C16 -3.2786 -4.5425 3.6573 C.2 1 noname 0.1148 23 O2 -0.4553 -6.8601 -1.7209 O.3 1 noname -0.3877 24 C17 1.8531 -6.4459 -2.2735 C.3 1 noname -0.0079 25 N6 -3.0220 -3.6512 4.6537 N.2 1 noname -0.2291 26 C18 -1.6316 -1.8811 5.6585 C.3 1 noname 0.0663 27 C19 -4.0837 -6.0596 2.3290 C.2 1 noname -0.0476 28 N7 -4.2937 -5.4074 3.4911 N.3 1 noname 0.0020 29 C20 1.9005 -7.7143 -3.1278 C.3 1 noname -0.0574 30 C21 3.2325 -6.1903 -1.6630 C.3 1 noname -0.0574 31 C22 1.4543 -5.2560 -3.1488 C.3 1 noname -0.0574 32 H1 0.4763 3.2786 -1.6050 H 1 noname 0.0535 33 H2 0.3576 2.2097 -3.0233 H 1 noname 0.0535 34 H3 -0.4732 3.7839 -3.0233 H 1 noname 0.0535 35 H4 -1.0164 -0.2027 -2.6346 H 1 noname 0.0667 36 H5 -0.1466 0.8314 2.2356 H 1 noname 0.0857 37 H6 -0.3119 -2.0127 -1.0644 H 1 noname 0.0641 38 H7 0.5414 -1.5070 2.5136 H 1 noname 0.1358 39 H8 2.3292 -4.3407 -1.4519 H 1 noname 0.0843 40 H9 -0.6788 -6.1967 1.0354 H 1 noname 0.0635 41 H10 1.0451 -7.4742 -0.5101 H 1 noname 0.0657 42 H11 -1.0989 -6.9794 -1.0186 H 1 noname 0.2109 43 H12 -1.3862 -2.3926 6.5892 H 1 noname 0.0312 44 H13 -0.7914 -1.2569 5.3545 H 1 noname 0.0312 45 H14 -2.5125 -1.2569 5.8083 H 1 noname 0.0312 46 H15 -4.7434 -6.8250 1.9201 H 1 noname 0.1013 47 H16 -5.0705 -5.5423 4.1224 H 1 noname 0.1552 48 H17 1.9332 -8.5889 -2.4781 H 1 noname 0.0237 49 H18 1.0117 -7.7620 -3.7569 H 1 noname 0.0237 50 H19 2.7904 -7.6955 -3.7569 H 1 noname 0.0237 51 H20 3.1570 -6.2043 -0.5758 H 1 noname 0.0237 52 H21 3.9238 -6.9673 -1.9892 H 1 noname 0.0237 53 H22 3.5996 -5.2171 -1.9892 H 1 noname 0.0237 54 H23 1.1728 -4.4160 -2.5138 H 1 noname 0.0237 55 H24 2.2969 -4.9694 -3.7781 H 1 noname 0.0237 56 H25 0.6092 -5.5350 -3.7781 H 1 noname 0.0237 @BOND 1 1 2 1 2 1 3 1 3 2 4 2 4 2 5 1 5 4 6 1 6 5 7 2 7 6 8 2 8 7 8 1 9 8 9 1 10 9 10 1 11 10 11 2 12 10 12 1 13 11 13 1 14 12 14 1 15 12 15 2 16 13 16 2 17 14 17 2 18 14 18 1 19 15 16 1 20 19 16 1 21 17 20 1 22 18 21 1 23 18 22 2 24 19 23 1 25 19 24 1 26 20 25 2 27 20 26 1 28 21 27 2 29 22 28 1 30 22 25 1 31 24 29 1 32 24 30 1 33 24 31 1 34 27 28 1 35 3 32 1 36 3 33 1 37 3 34 1 38 5 35 1 39 6 36 1 40 7 37 1 41 9 38 1 42 13 39 1 43 15 40 1 44 19 41 1 45 23 42 1 46 26 43 1 47 26 44 1 48 26 45 1 49 27 46 1 50 28 47 1 51 29 48 1 52 29 49 1 53 29 50 1 54 30 51 1 55 30 52 1 56 30 53 1 57 31 54 1 58 31 55 1 59 31 56 1 @SUBSTRUCTURE 1 noname 1