@MOLECULE 174723 67 71 1 SMALL USER_CHARGES @ATOM 1 O1 5.3001 2.3618 -4.5534 O.2 1 noname -0.2947 2 C1 5.1620 2.2768 -3.3140 C.2 1 noname 0.0417 3 N1 5.3997 1.1141 -2.6916 N.3 1 noname -0.0736 4 C2 4.7419 3.4442 -2.5444 C.3 1 noname 0.0353 5 C3 5.1835 -0.1044 -3.3674 C.3 1 noname -0.0061 6 C4 5.8658 1.1092 -1.3609 C.3 1 noname -0.0061 7 C5 5.8451 3.7985 -1.4882 C.3 1 noname -0.0287 8 C6 3.2599 3.2578 -2.0818 C.3 1 noname -0.0287 9 C7 5.3852 3.8302 0.0077 C.3 1 noname 0.0067 10 C8 2.9833 3.7435 -0.6318 C.3 1 noname 0.0067 11 N2 4.0594 3.2851 0.2122 N.3 1 noname -0.0578 12 C9 3.8191 2.2820 1.0983 C.2 1 noname 0.0951 13 N3 3.0812 1.2094 0.7273 N.2 1 noname -0.2306 14 N4 4.2630 2.3240 2.3702 N.2 1 noname -0.2373 15 C10 2.8488 0.1897 1.5778 C.2 1 noname 0.0518 16 C11 4.0127 1.3612 3.2830 C.2 1 noname 0.0568 17 N5 2.1484 -0.8755 1.1411 N.2 1 noname -0.2021 18 C12 3.3160 0.1933 2.9139 C.2 1 noname -0.0106 19 N6 4.5260 1.6199 4.4964 N.3 1 noname -0.0852 20 C13 1.9049 -1.9778 1.9354 C.2 1 noname 0.0313 21 C14 3.1187 -0.9016 3.7870 C.2 1 noname -0.0129 22 C15 5.8922 1.1950 4.8695 C.3 1 noname 0.0365 23 C16 3.7172 2.5615 5.2536 C.3 1 noname 0.0284 24 C17 1.1709 -3.0542 1.3553 C.2 1 noname -0.0326 25 C18 2.4025 -2.0098 3.2847 C.2 1 noname -0.0081 26 C19 6.5006 2.1706 5.9265 C.3 1 noname 0.0625 27 C20 6.9587 1.1187 3.7434 C.3 1 noname -0.0469 28 C21 4.6052 3.8245 5.4082 C.3 1 noname 0.0599 29 C22 1.2588 -3.3265 -0.0485 C.2 1 noname 0.0181 30 C23 0.3232 -3.9148 2.1308 C.2 1 noname -0.0191 31 O2 5.9904 3.5426 5.7985 O.3 1 noname -0.3783 32 N7 0.5413 -4.3847 -0.5447 N.2 1 noname -0.2620 33 C24 -0.4064 -5.0115 1.6204 C.2 1 noname -0.0297 34 C25 -0.2479 -5.2006 0.2183 C.2 1 noname 0.0304 35 N8 -0.8945 -6.2135 -0.3747 N.3 1 noname -0.1185 36 H1 4.7060 4.3158 -3.1979 H 1 noname 0.0398 37 H2 5.0418 -0.9033 -2.6396 H 1 noname 0.0399 38 H3 4.2945 -0.0204 -3.9925 H 1 noname 0.0399 39 H4 6.0471 -0.3313 -3.9925 H 1 noname 0.0399 40 H5 5.9848 0.0802 -1.0214 H 1 noname 0.0399 41 H6 6.8265 1.6217 -1.3105 H 1 noname 0.0399 42 H7 5.1466 1.6217 -0.7221 H 1 noname 0.0399 43 H8 6.5726 2.9890 -1.5481 H 1 noname 0.0287 44 H9 6.1468 4.8204 -1.7178 H 1 noname 0.0287 45 H10 2.6622 3.9015 -2.7271 H 1 noname 0.0287 46 H11 3.0834 2.1822 -2.0707 H 1 noname 0.0287 47 H12 6.0425 3.1627 0.5649 H 1 noname 0.0436 48 H13 5.2970 4.8767 0.2993 H 1 noname 0.0436 49 H14 3.0404 4.8320 -0.6195 H 1 noname 0.0436 50 H15 2.0871 3.2407 -0.2682 H 1 noname 0.0436 51 H16 3.5034 -0.8918 4.8068 H 1 noname 0.0632 52 H17 5.6569 0.1855 5.2066 H 1 noname 0.0492 53 H18 2.8603 2.8113 4.6280 H 1 noname 0.0459 54 H19 3.5630 2.1201 6.2382 H 1 noname 0.0459 55 H20 2.2367 -2.8746 3.9271 H 1 noname 0.0645 56 H21 6.1608 1.8357 6.9066 H 1 noname 0.0582 57 H22 7.5674 2.2478 5.7166 H 1 noname 0.0582 58 H23 7.1735 0.0744 3.5166 H 1 noname 0.0247 59 H24 6.5794 1.6140 2.8496 H 1 noname 0.0247 60 H25 7.8718 1.6140 4.0736 H 1 noname 0.0247 61 H26 4.6841 4.2777 4.4200 H 1 noname 0.0580 62 H27 4.1958 4.3981 6.2398 H 1 noname 0.0580 63 H28 1.8660 -2.7340 -0.7329 H 1 noname 0.0847 64 H29 0.2252 -3.7188 3.1986 H 1 noname 0.0631 65 H30 -1.0303 -5.6491 2.2468 H 1 noname 0.0656 66 H31 -1.8754 -6.1246 -0.5981 H 1 noname 0.1257 67 H32 -0.4009 -7.0659 -0.5981 H 1 noname 0.1257 @BOND 1 1 2 2 2 2 3 1 3 2 4 1 4 3 5 1 5 3 6 1 6 4 7 1 7 4 8 1 8 7 9 1 9 8 10 1 10 9 11 1 11 10 11 1 12 11 12 1 13 12 13 2 14 12 14 1 15 13 15 1 16 14 16 2 17 15 17 2 18 15 18 1 19 16 19 1 20 16 18 1 21 17 20 1 22 18 21 2 23 22 19 1 24 19 23 1 25 20 24 1 26 20 25 2 27 21 25 1 28 22 26 1 29 22 27 1 30 23 28 1 31 24 29 2 32 24 30 1 33 26 31 1 34 28 31 1 35 29 32 1 36 30 33 2 37 32 34 2 38 33 34 1 39 34 35 1 40 4 36 1 41 5 37 1 42 5 38 1 43 5 39 1 44 6 40 1 45 6 41 1 46 6 42 1 47 7 43 1 48 7 44 1 49 8 45 1 50 8 46 1 51 9 47 1 52 9 48 1 53 10 49 1 54 10 50 1 55 21 51 1 56 22 52 1 57 23 53 1 58 23 54 1 59 25 55 1 60 26 56 1 61 26 57 1 62 27 58 1 63 27 59 1 64 27 60 1 65 28 61 1 66 28 62 1 67 29 63 1 68 30 64 1 69 33 65 1 70 35 66 1 71 35 67 1 @SUBSTRUCTURE 1 noname 1