@MOLECULE hsp90nt1uy6 52 54 1 0 1 SMALL GASTEIGER @ATOM 1 C19 8.2560 10.1870 23.0600 C.3 1 PU31224 0.0431 2 O3 8.0950 11.3890 23.8530 O.3 1 PU31224 -0.3452 3 C5 6.8220 11.8930 24.0150 C.ar 1 PU31224 0.1085 4 C6 5.6590 11.2860 23.4960 C.ar 1 PU31224 -0.0254 5 C4 6.6540 13.0700 24.8410 C.ar 1 PU31224 0.1357 6 O1 7.7140 13.7150 25.3760 O.3 1 PU31224 -0.3430 7 C7 8.0410 15.0020 24.8170 C.3 1 PU31224 0.0432 8 C3 5.3100 13.5540 25.1120 C.ar 1 PU31224 0.1085 9 O2 5.2900 14.7170 25.8570 O.3 1 PU31224 -0.3452 10 C8 4.1560 15.5370 25.9070 C.3 1 PU31224 0.0431 11 C2 4.1860 12.8870 24.5880 C.ar 1 PU31224 -0.0254 12 C1 4.3830 11.7460 23.7770 C.ar 1 PU31224 -0.0353 13 C9 3.2090 11.0270 23.1370 C.3 1 PU31224 0.0289 14 C10 1.9940 10.7670 23.9920 C.2 1 PU31224 0.1082 15 N1 0.8030 11.3050 23.7050 N.2 1 PU31224 -0.2297 16 C11 0.0520 10.9000 24.7540 C.ar 1 PU31224 0.1419 17 C13 -1.3510 11.0400 25.1150 C.ar 1 PU31224 0.1347 18 N5 -2.1950 11.7260 24.3210 N.3 1 PU31224 -0.2849 19 C12 0.8580 10.0890 25.6590 C.ar 1 PU31224 0.1568 20 N4 0.3420 9.5640 26.7850 N.ar 1 PU31224 -0.2181 21 C14 -0.9570 9.7930 27.0860 C.ar 1 PU31224 0.1200 22 N3 -1.7780 10.5150 26.2810 N.ar 1 PU31224 -0.2221 23 N2 2.0680 10.0630 25.1400 N.pl3 1 PU31224 -0.2714 24 C15 3.1820 9.3050 25.7100 C.3 1 PU31224 0.0197 25 C16 2.9290 7.8460 25.3350 C.3 1 PU31224 -0.0370 26 C17 4.0350 7.2060 24.5160 C.3 1 PU31224 -0.0545 27 C18 4.0540 5.7230 24.9060 C.3 1 PU31224 -0.0652 28 H1 9.3223 9.9187 23.0288 H 1 PU31224 0.0529 29 H2 7.6917 9.3594 23.5145 H 1 PU31224 0.0529 30 H3 7.9011 10.3641 22.0341 H 1 PU31224 0.0529 31 H4 5.7687 10.4227 22.8497 H 1 PU31224 0.0647 32 H5 8.9171 15.4089 25.3432 H 1 PU31224 0.0529 33 H6 8.2817 14.8968 23.7489 H 1 PU31224 0.0529 34 H7 7.1942 15.6924 24.9444 H 1 PU31224 0.0529 35 H8 4.3665 16.4002 26.5556 H 1 PU31224 0.0529 36 H9 3.9100 15.8989 24.8978 H 1 PU31224 0.0529 37 H10 3.3056 14.9762 26.3220 H 1 PU31224 0.0529 38 H11 3.1850 13.2430 24.8032 H 1 PU31224 0.0647 39 H12 2.8719 11.6309 22.2817 H 1 PU31224 0.0390 40 H13 3.5663 10.0474 22.7869 H 1 PU31224 0.0390 41 H14 -3.1810 11.7131 24.7616 H 1 PU31224 0.1254 42 H15 -1.8641 12.7499 24.2294 H 1 PU31224 0.1254 43 H16 -1.3581 9.3839 28.0062 H 1 PU31224 0.1048 44 H17 4.1388 9.6388 25.2822 H 1 PU31224 0.0468 45 H18 3.2038 9.4096 26.8048 H 1 PU31224 0.0468 46 H19 2.8184 7.2607 26.2597 H 1 PU31224 0.0280 47 H20 2.0030 7.7917 24.7437 H 1 PU31224 0.0280 48 H21 3.8265 7.3037 23.4404 H 1 PU31224 0.0263 49 H22 5.0067 7.6639 24.7527 H 1 PU31224 0.0263 50 H23 4.8441 5.2128 24.3355 H 1 PU31224 0.0230 51 H24 4.2651 5.6204 25.9806 H 1 PU31224 0.0230 52 H25 3.0849 5.2602 24.6683 H 1 PU31224 0.0230 @BOND 1 1 2 1 2 2 3 1 3 3 5 ar 4 3 4 ar 5 4 12 ar 6 12 13 1 7 12 11 ar 8 11 8 ar 9 8 9 1 10 8 5 ar 11 5 6 1 12 6 7 1 13 9 10 1 14 13 14 1 15 14 23 1 16 14 15 2 17 15 16 1 18 16 19 ar 19 16 17 ar 20 17 22 ar 21 17 18 1 22 22 21 ar 23 21 20 ar 24 20 19 ar 25 19 23 1 26 23 24 1 27 24 25 1 28 25 26 1 29 26 27 1 30 1 28 1 31 1 29 1 32 1 30 1 33 4 31 1 34 7 32 1 35 7 33 1 36 7 34 1 37 10 35 1 38 10 36 1 39 10 37 1 40 11 38 1 41 13 39 1 42 13 40 1 43 18 41 1 44 18 42 1 45 21 43 1 46 24 44 1 47 24 45 1 48 25 46 1 49 25 47 1 50 26 48 1 51 26 49 1 52 27 50 1 53 27 51 1 54 27 52 1 @SUBSTRUCTURE 1 PU31224 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 27 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