@MOLECULE 174701 61 64 1 SMALL USER_CHARGES @ATOM 1 O1 4.6595 4.8705 -1.4223 O.2 1 noname -0.2924 2 C1 4.5793 3.7584 -1.9874 C.2 1 noname 0.0412 3 N1 3.9207 3.6429 -3.1486 N.3 1 noname -0.0852 4 C2 5.2330 2.5291 -1.3531 C.3 1 noname 0.0849 5 N2 4.2475 1.5555 -1.0904 N.3 1 noname -0.0598 6 C3 6.2278 1.9796 -2.2696 C.3 1 noname -0.0408 7 C4 3.3344 2.0599 -0.2492 C.2 1 noname 0.0942 8 N3 3.4758 1.9403 1.0951 N.2 1 noname -0.2314 9 N4 2.2351 2.7087 -0.7118 N.2 1 noname -0.2380 10 C5 2.5602 2.4364 1.9768 C.2 1 noname 0.0510 11 C6 1.2611 3.2557 0.0943 C.2 1 noname 0.0563 12 N5 2.7578 2.2603 3.3217 N.2 1 noname -0.2040 13 C7 1.3909 3.1388 1.5095 C.2 1 noname -0.0120 14 N6 0.2614 3.9489 -0.5527 N.3 1 noname -0.0853 15 C8 1.8900 2.7371 4.2729 C.2 1 noname 0.0301 16 C9 0.4946 3.6536 2.4893 C.2 1 noname -0.0135 17 C10 -1.0486 3.3701 -0.7928 C.3 1 noname 0.0365 18 C11 0.5895 5.2609 -1.0416 C.3 1 noname 0.0284 19 C12 2.1457 2.5155 5.6210 C.2 1 noname -0.0382 20 C13 0.7345 3.4545 3.8797 C.2 1 noname -0.0099 21 C14 -1.5644 3.6710 -2.2437 C.3 1 noname 0.0625 22 C15 -2.0453 3.9230 0.2278 C.3 1 noname -0.0469 23 C16 0.3889 5.2887 -2.5820 C.3 1 noname 0.0599 24 C17 2.8345 1.3759 6.0196 C.2 1 noname -0.0113 25 C18 1.7126 3.4336 6.5706 C.2 1 noname -0.0221 26 O2 -0.6454 4.3904 -3.1234 O.3 1 noname -0.3783 27 C19 3.0902 1.1543 7.3678 C.2 1 noname -0.0052 28 C20 1.9683 3.2120 7.9188 C.2 1 noname -0.0188 29 C21 2.6571 2.0724 8.3174 C.2 1 noname 0.0214 30 C22 3.8138 -0.0427 7.7865 C.3 1 noname 0.0708 31 O3 2.9055 1.8572 9.6268 O.3 1 noname -0.2736 32 O4 5.0024 0.3358 8.4649 O.3 1 noname -0.3914 33 C23 1.8339 1.1202 10.1970 C.3 1 noname 0.0423 34 H1 2.9117 3.5994 -3.1548 H 1 noname 0.1271 35 H2 4.4334 3.5994 -4.0178 H 1 noname 0.1271 36 H3 5.7109 2.7469 -0.3980 H 1 noname 0.0563 37 H4 4.2014 0.6160 -1.4582 H 1 noname 0.1320 38 H5 7.0401 1.5309 -1.6977 H 1 noname 0.0251 39 H6 5.7627 1.2197 -2.8976 H 1 noname 0.0251 40 H7 6.6234 2.7778 -2.8976 H 1 noname 0.0251 41 H8 -0.3880 4.2082 2.1704 H 1 noname 0.0632 42 H9 -0.8972 2.3000 -0.6509 H 1 noname 0.0492 43 H10 -0.1416 5.9322 -0.5910 H 1 noname 0.0459 44 H11 1.6513 5.3932 -0.8343 H 1 noname 0.0459 45 H12 0.0462 3.8441 4.6296 H 1 noname 0.0645 46 H13 -1.6953 2.7073 -2.7358 H 1 noname 0.0582 47 H14 -2.4111 4.3497 -2.1406 H 1 noname 0.0582 48 H15 -1.6826 3.7217 1.2358 H 1 noname 0.0247 49 H16 -2.1501 4.9988 0.0874 H 1 noname 0.0247 50 H17 -3.0135 3.4423 0.0874 H 1 noname 0.0247 51 H18 0.0294 6.2882 -2.8267 H 1 noname 0.0580 52 H19 1.3173 4.9213 -3.0191 H 1 noname 0.0580 53 H20 3.1741 0.6560 5.2750 H 1 noname 0.0634 54 H21 1.1724 4.3272 6.2581 H 1 noname 0.0630 55 H22 1.6287 3.9319 8.6635 H 1 noname 0.0650 56 H23 3.1926 -0.5557 8.5208 H 1 noname 0.0615 57 H24 4.1300 -0.5622 6.8820 H 1 noname 0.0615 58 H25 4.8582 0.2899 9.4129 H 1 noname 0.2105 59 H26 1.8997 1.1655 11.2840 H 1 noname 0.0535 60 H27 0.8855 1.5481 9.8723 H 1 noname 0.0535 61 H28 1.8941 0.0815 9.8723 H 1 noname 0.0535 @BOND 1 1 2 2 2 2 3 1 3 4 2 1 4 4 5 1 5 4 6 1 6 5 7 1 7 7 8 2 8 7 9 1 9 8 10 1 10 9 11 2 11 10 12 2 12 10 13 1 13 11 14 1 14 11 13 1 15 12 15 1 16 13 16 2 17 17 14 1 18 14 18 1 19 15 19 1 20 15 20 2 21 16 20 1 22 17 21 1 23 17 22 1 24 18 23 1 25 19 24 2 26 19 25 1 27 21 26 1 28 23 26 1 29 24 27 1 30 25 28 2 31 27 29 2 32 27 30 1 33 28 29 1 34 29 31 1 35 30 32 1 36 31 33 1 37 3 34 1 38 3 35 1 39 4 36 1 40 5 37 1 41 6 38 1 42 6 39 1 43 6 40 1 44 16 41 1 45 17 42 1 46 18 43 1 47 18 44 1 48 20 45 1 49 21 46 1 50 21 47 1 51 22 48 1 52 22 49 1 53 22 50 1 54 23 51 1 55 23 52 1 56 24 53 1 57 25 54 1 58 28 55 1 59 30 56 1 60 30 57 1 61 32 58 1 62 33 59 1 63 33 60 1 64 33 61 1 @SUBSTRUCTURE 1 noname 1