# Name: # Creating user name: nhuang # Creation time: Fri Aug 5 18:18:29 2005 # Modifying user name: nhuang # Modification time: Fri Aug 5 18:21:53 2005 @MOLECULE **** 67 71 1 0 2 SMALL GASTEIGER @ATOM 1 O16 22.0730 35.1300 38.6680 O.2 1 MPZ600 -0.2699 2 C15 20.9950 35.3360 39.2450 C.2 1 MPZ600 0.2483 3 C14 20.2240 36.5780 38.9100 C.ar 1 MPZ600 0.0370 4 C13 20.7990 37.4960 38.0020 C.ar 1 MPZ600 -0.0492 5 C12 20.1570 38.7040 37.6790 C.ar 1 MPZ600 -0.0528 6 C11 18.9810 36.9540 39.5290 C.ar 1 MPZ600 -0.0492 7 C10 18.3360 38.1650 39.1950 C.ar 1 MPZ600 -0.0528 8 C09 18.9200 39.0550 38.2640 C.ar 1 MPZ600 -0.0029 9 C08 18.2320 40.3620 37.8870 C.3 1 MPZ600 -0.0055 10 N07 18.3290 40.5980 36.4350 N.4 1 MPZ600 0.2460 11 C06 17.8550 39.4450 35.6280 C.3 1 MPZ600 0.0098 12 C05 18.1720 39.6900 34.1490 C.3 1 MPZ600 0.0092 13 C04 17.6620 41.8550 36.0030 C.3 1 MPZ600 0.0098 14 C03 17.9250 42.1120 34.5100 C.3 1 MPZ600 0.0092 15 NP2 17.5460 40.9440 33.6630 N.4 1 MPZ600 0.2405 16 C01 17.8660 41.1570 32.2290 C.3 1 MPZ600 -0.0427 17 N17 20.4280 34.5480 40.1960 N.am 1 MPZ600 -0.2814 18 C18 20.9690 33.4100 40.8000 C.ar 1 MPZ600 0.0354 19 C19 22.3270 33.0360 40.9050 C.ar 1 MPZ600 -0.0404 20 C20 22.6940 31.8920 41.6330 C.ar 1 MPZ600 -0.0583 21 C21 21.7040 31.1370 42.2990 C.ar 1 MPZ600 -0.0404 22 C23 20.3450 31.5220 42.2140 C.ar 1 MPZ600 0.0353 23 C22 20.0000 32.6560 41.4790 C.ar 1 MPZ600 -0.0192 24 N24 19.4430 30.7210 42.8950 N.pl3 1 MPZ600 -0.2836 25 C25 18.0710 31.0040 43.0680 C.ar 1 MPZ600 0.2200 26 N26 17.4550 30.1080 43.8240 N.ar 1 MPZ600 -0.2226 27 C27 16.1240 30.2340 44.0800 C.ar 1 MPZ600 0.0332 28 C28 15.4140 31.2760 43.5880 C.ar 1 MPZ600 -0.0174 29 C30 16.0670 32.1800 42.8390 C.ar 1 MPZ600 0.0775 30 N29 17.3940 32.0500 42.5690 N.ar 1 MPZ600 -0.2142 31 C31 15.3830 33.3380 42.2130 C.ar 1 MPZ600 0.0186 32 C32 15.9950 33.9830 41.1340 C.ar 1 MPZ600 -0.0497 33 C36 15.3630 35.0670 40.5210 C.ar 1 MPZ600 -0.0430 34 C35 14.1280 35.4790 40.9920 C.ar 1 MPZ600 0.0276 35 N34 13.5080 34.8720 42.0230 N.ar 1 MPZ600 -0.2626 36 C33 14.1140 33.8210 42.6190 C.ar 1 MPZ600 0.0367 37 H1 21.7544 37.2637 37.5455 H 1 MPZ600 0.0625 38 H2 20.6197 39.3787 36.9679 H 1 MPZ600 0.0622 39 H3 18.5318 36.2964 40.2644 H 1 MPZ600 0.0625 40 H4 17.3868 38.4141 39.6554 H 1 MPZ600 0.0622 41 H5 17.1687 40.3117 38.1642 H 1 MPZ600 0.0867 42 H6 18.7172 41.1982 38.4117 H 1 MPZ600 0.0867 43 H7 19.3098 40.6978 36.2249 H 1 MPZ600 0.2041 44 H8 18.3657 38.5269 35.9539 H 1 MPZ600 0.0868 45 H9 16.7672 39.3306 35.7444 H 1 MPZ600 0.0868 46 H10 19.2611 39.7721 34.0183 H 1 MPZ600 0.0868 47 H11 17.7843 38.8532 33.5495 H 1 MPZ600 0.0868 48 H12 16.5766 41.7701 36.1600 H 1 MPZ600 0.0868 49 H13 18.0595 42.7018 36.5816 H 1 MPZ600 0.0868 50 H14 18.9975 42.3189 34.3806 H 1 MPZ600 0.0868 51 H15 17.3344 42.9876 34.2027 H 1 MPZ600 0.0868 52 H16 16.5463 40.8447 33.7447 H 1 MPZ600 0.2035 53 H17 17.5649 40.2659 31.6587 H 1 MPZ600 0.0778 54 H18 17.3154 42.0294 31.8474 H 1 MPZ600 0.0778 55 H19 18.9478 41.3127 32.1052 H 1 MPZ600 0.0778 56 H20 19.5135 34.8147 40.5002 H 1 MPZ600 0.1551 57 H21 23.0901 33.6349 40.4212 H 1 MPZ600 0.0636 58 H22 23.7338 31.5898 41.6833 H 1 MPZ600 0.0619 59 H23 21.9849 30.2628 42.8752 H 1 MPZ600 0.0636 60 H24 18.9610 32.9614 41.4313 H 1 MPZ600 0.0655 61 H25 19.8024 29.8487 43.3084 H 1 MPZ600 0.1550 62 H26 15.6248 29.4879 44.6876 H 1 MPZ600 0.0831 63 H27 14.3541 31.3776 43.7915 H 1 MPZ600 0.0654 64 H28 16.9589 33.6421 40.7737 H 1 MPZ600 0.0625 65 H29 15.8326 35.5784 39.6885 H 1 MPZ600 0.0633 66 H30 13.6416 36.3214 40.5135 H 1 MPZ600 0.0829 67 H31 13.6087 33.3274 43.4412 H 1 MPZ600 0.0836 @BOND 1 1 2 2 2 2 17 am 3 2 3 1 4 3 6 ar 5 3 4 ar 6 4 5 ar 7 5 8 ar 8 8 9 1 9 8 7 ar 10 7 6 ar 11 9 10 1 12 10 13 1 13 10 11 1 14 11 12 1 15 12 15 1 16 15 16 1 17 15 14 1 18 14 13 1 19 17 18 1 20 18 23 ar 21 18 19 ar 22 19 20 ar 23 20 21 ar 24 21 22 ar 25 22 24 1 26 22 23 ar 27 24 25 1 28 25 30 ar 29 25 26 ar 30 26 27 ar 31 27 28 ar 32 28 29 ar 33 29 31 ar 34 29 30 ar 35 31 36 ar 36 31 32 ar 37 32 33 ar 38 33 34 ar 39 34 35 ar 40 35 36 ar 41 4 37 1 42 5 38 1 43 6 39 1 44 7 40 1 45 9 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 11 45 1 50 12 46 1 51 12 47 1 52 13 48 1 53 13 49 1 54 14 50 1 55 14 51 1 56 15 52 1 57 16 53 1 58 16 54 1 59 16 55 1 60 17 56 1 61 19 57 1 62 20 58 1 63 21 59 1 64 23 60 1 65 24 61 1 66 27 62 1 67 28 63 1 68 32 64 1 69 33 65 1 70 34 66 1 71 36 67 1 @SUBSTRUCTURE 1 MPZ600 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 36 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 29 30 31 32 33 34 35 36 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 36 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 29 30 31 32 33 34 35 36