@MOLECULE BM6200 55 58 1 0 1 SMALL GASTEIGER @ATOM 1 O1 52.1990 42.0000 24.6470 O.co2 1 BM6200 -0.5446 2 O2 50.7520 42.5090 26.2300 O.co2 1 BM6200 -0.5446 3 O3 50.5450 35.7470 27.9210 O.3 1 BM6200 -0.3388 4 O4 48.7110 36.1880 26.7710 O.3 1 BM6200 -0.3388 5 C1 51.4550 41.6610 25.5190 C.2 1 BM6200 0.0717 6 C2 51.2110 40.2510 25.8590 C.ar 1 BM6200 -0.0027 7 C3 51.5610 39.2950 24.9130 C.ar 1 BM6200 -0.0525 8 C4 51.3030 37.9400 25.1960 C.ar 1 BM6200 -0.0525 9 C5 50.6410 37.5380 26.3730 C.ar 1 BM6200 0.0160 10 C6 50.3950 38.5080 27.3700 C.ar 1 BM6200 -0.0525 11 C7 50.6450 39.8690 27.0920 C.ar 1 BM6200 -0.0525 12 C8 50.1300 36.1390 26.6510 C.3 1 BM6200 0.2240 13 C9 50.5740 35.0890 25.6530 C.ar 1 BM6200 0.0162 14 C10 51.6240 34.1930 25.9790 C.ar 1 BM6200 -0.0529 15 C11 51.9530 33.1500 25.0860 C.ar 1 BM6200 -0.0573 16 C12 51.3050 33.0200 23.8460 C.ar 1 BM6200 -0.0380 17 C13 50.3430 34.0060 23.4540 C.ar 1 BM6200 -0.0376 18 C14 49.9580 34.9810 24.4010 C.ar 1 BM6200 -0.0492 19 C15 49.6620 34.0180 22.0930 C.3 1 BM6200 -0.0095 20 C16 50.2850 33.0280 21.0900 C.3 1 BM6200 -0.0431 21 C17 50.8460 31.7360 21.6700 C.3 1 BM6200 -0.0431 22 C18 51.6600 31.8380 22.9510 C.3 1 BM6200 -0.0096 23 C19 49.5310 35.0890 28.6300 C.3 1 BM6200 0.0751 24 C20 48.2750 35.2890 27.7780 C.3 1 BM6200 0.0751 25 C21 49.7980 35.3710 21.3880 C.3 1 BM6200 -0.0558 26 C22 48.1480 33.7520 22.3020 C.3 1 BM6200 -0.0558 27 C23 51.3570 30.5120 23.6730 C.3 1 BM6200 -0.0558 28 C24 53.1690 31.9130 22.6000 C.3 1 BM6200 -0.0558 29 H1 52.0230 39.5864 23.9767 H 1 BM6200 0.0624 30 H2 51.6230 37.1842 24.4878 H 1 BM6200 0.0622 31 H3 50.0171 38.2094 28.3411 H 1 BM6200 0.0622 32 H4 50.4005 40.6241 27.8303 H 1 BM6200 0.0624 33 H5 52.1705 34.3082 26.9080 H 1 BM6200 0.0622 34 H6 52.7202 32.4358 25.3623 H 1 BM6200 0.0621 35 H7 49.1586 35.6686 24.1495 H 1 BM6200 0.0625 36 H8 49.5096 32.7461 20.3626 H 1 BM6200 0.0274 37 H9 51.1131 33.5384 20.5765 H 1 BM6200 0.0274 38 H10 49.9993 31.0668 21.8826 H 1 BM6200 0.0274 39 H11 51.5009 31.2828 20.9113 H 1 BM6200 0.0274 40 H12 49.4095 35.5426 29.6247 H 1 BM6200 0.0584 41 H13 49.7728 34.0208 28.7319 H 1 BM6200 0.0584 42 H14 47.4659 35.7253 28.3821 H 1 BM6200 0.0584 43 H15 47.9466 34.3320 27.3464 H 1 BM6200 0.0584 44 H16 49.3754 36.1552 22.0334 H 1 BM6200 0.0238 45 H17 50.8594 35.5927 21.2032 H 1 BM6200 0.0238 46 H18 49.2470 35.3551 20.4362 H 1 BM6200 0.0238 47 H19 47.7524 34.4820 23.0235 H 1 BM6200 0.0238 48 H20 47.6121 33.8648 21.3480 H 1 BM6200 0.0238 49 H21 47.9967 32.7376 22.6995 H 1 BM6200 0.0238 50 H22 51.9074 30.4887 24.6251 H 1 BM6200 0.0238 51 H23 50.2795 30.4355 23.8803 H 1 BM6200 0.0238 52 H24 51.6805 29.6641 23.0515 H 1 BM6200 0.0238 53 H25 53.3702 32.8642 22.0854 H 1 BM6200 0.0238 54 H26 53.7707 31.8692 23.5198 H 1 BM6200 0.0238 55 H27 53.4410 31.0810 21.9339 H 1 BM6200 0.0238 @BOND 1 1 5 ar 2 5 2 ar 3 5 6 1 4 6 11 ar 5 6 7 ar 6 7 8 ar 7 8 9 ar 8 9 12 1 9 9 10 ar 10 10 11 ar 11 12 3 1 12 12 4 1 13 12 13 1 14 13 18 ar 15 13 14 ar 16 14 15 ar 17 15 16 ar 18 16 22 1 19 16 17 ar 20 17 19 1 21 17 18 ar 22 19 26 1 23 19 25 1 24 19 20 1 25 20 21 1 26 21 22 1 27 22 28 1 28 22 27 1 29 4 24 1 30 24 23 1 31 23 3 1 32 7 29 1 33 8 30 1 34 10 31 1 35 11 32 1 36 14 33 1 37 15 34 1 38 18 35 1 39 20 36 1 40 20 37 1 41 21 38 1 42 21 39 1 43 23 40 1 44 23 41 1 45 24 42 1 46 24 43 1 47 25 44 1 48 25 45 1 49 25 46 1 50 26 47 1 51 26 48 1 52 26 49 1 53 27 50 1 54 27 51 1 55 27 52 1 56 28 53 1 57 28 54 1 58 28 55 1 @SUBSTRUCTURE 1 BM6200 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 28 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 \ 20 21 22 23 24 25 26 27 28