# Name: # Creating user name: nhuang # Creation time: Tue Aug 2 15:07:50 2005 # Modifying user name: nhuang # Modification time: Tue Aug 2 15:17:10 2005 @MOLECULE **** 67 71 1 0 2 SMALL GASTEIGER @ATOM 1 O35 13.2340 18.0720 3.1270 O.2 1 MOF302 -0.2927 2 C34 12.7390 17.2340 3.8440 C.2 1 MOF302 0.1561 3 C33 11.2390 17.3440 3.9810 C.3 1 MOF302 0.0107 4 C32 13.6020 16.2030 4.4940 C.2 1 MOF302 -0.0194 5 C29 12.9370 15.3980 5.4870 C.2 1 MOF302 -0.0586 6 C26 13.8020 14.3760 6.1990 C.3 1 MOF302 -0.0305 7 C24 11.4400 15.4600 5.8340 C.3 1 MOF302 0.0114 8 C30 10.7020 16.5740 5.0600 C.3 1 MOF302 -0.0352 9 C31 10.8110 14.2030 5.2620 C.3 1 MOF302 -0.0541 10 C19 11.2750 15.6130 7.3360 C.3 1 MOF302 0.0830 11 CL25 12.0860 17.2410 7.6980 Cl 1 MOF302 -0.1143 12 C15 9.8180 15.8550 7.7810 C.3 1 MOF302 0.0759 13 O21 9.0030 14.8540 7.2360 O.3 1 MOF302 -0.3900 14 C14 12.0720 14.5130 8.0690 C.3 1 MOF302 -0.0150 15 C20 13.5980 14.5730 7.7050 C.3 1 MOF302 -0.0445 16 C6 11.8670 14.6450 9.5300 C.3 1 MOF302 -0.0276 17 C9 12.5830 13.7820 10.5930 C.3 1 MOF302 -0.0436 18 C3 11.7920 14.0850 11.8680 C.3 1 MOF302 -0.0063 19 C10 12.6390 14.3450 13.0950 C.3 1 MOF302 -0.0593 20 C2 10.4160 14.8900 9.9930 C.3 1 MOF302 0.0103 21 C7 9.7110 16.0710 9.2470 C.3 1 MOF302 -0.0164 22 C8 9.6950 13.5570 9.7290 C.3 1 MOF302 -0.0561 23 C1 10.6280 15.0140 11.4980 C.3 1 MOF302 0.1460 24 C5 9.3480 14.8840 12.2940 C.2 1 MOF302 0.1807 25 O13 9.1690 14.0120 13.0720 O.2 1 MOF302 -0.2930 26 C12 8.3240 15.9750 12.0960 C.3 1 MOF302 0.0838 27 CL18 6.8450 15.2300 12.6160 Cl 1 MOF302 -0.1173 28 O4 11.1770 16.3570 11.6090 O.3 1 MOF302 -0.2948 29 C11 11.1650 17.1180 12.8040 C.2 1 MOF302 0.3183 30 O17 10.6250 16.6510 13.7740 O.2 1 MOF302 -0.2570 31 C16 11.9000 18.3820 12.7320 C.2 1 MOF302 0.1536 32 C22 12.1440 19.3550 13.6360 C.2 1 MOF302 -0.0234 33 C27 12.8680 20.2630 12.9020 C.2 1 MOF302 -0.0359 34 C28 13.1290 19.8380 11.5980 C.2 1 MOF302 0.0472 35 O23 12.5190 18.6320 11.4710 O.3 1 MOF302 -0.3109 36 H1 10.9759 18.3976 4.1560 H 1 MOF302 0.0345 37 H2 10.7717 16.9904 3.0501 H 1 MOF302 0.0345 38 H3 14.6520 16.0699 4.2375 H 1 MOF302 0.0652 39 H4 13.4979 13.3566 5.9193 H 1 MOF302 0.0310 40 H5 14.8619 14.5327 5.9503 H 1 MOF302 0.0310 41 H6 10.4150 17.3043 5.8309 H 1 MOF302 0.0278 42 H7 9.8045 16.0832 4.6557 H 1 MOF302 0.0278 43 H8 10.9810 14.1800 4.1755 H 1 MOF302 0.0239 44 H9 11.2719 13.3132 5.7155 H 1 MOF302 0.0239 45 H10 9.7281 14.2041 5.4551 H 1 MOF302 0.0239 46 H11 9.4827 16.7920 7.3125 H 1 MOF302 0.0611 47 H12 8.1056 15.0027 7.5098 H 1 MOF302 0.2099 48 H13 11.6750 13.5407 7.7421 H 1 MOF302 0.0322 49 H14 14.1212 13.7765 8.2544 H 1 MOF302 0.0272 50 H15 13.9915 15.5557 8.0041 H 1 MOF302 0.0272 51 H16 12.3514 15.6170 9.7048 H 1 MOF302 0.0310 52 H17 12.5234 12.7114 10.3478 H 1 MOF302 0.0272 53 H18 13.6347 14.0816 10.7116 H 1 MOF302 0.0272 54 H19 11.3012 13.1376 12.1351 H 1 MOF302 0.0331 55 H20 13.4098 13.5638 13.1702 H 1 MOF302 0.0233 56 H21 13.1300 15.3257 13.0109 H 1 MOF302 0.0233 57 H22 12.0108 14.3162 13.9974 H 1 MOF302 0.0233 58 H23 10.2050 17.0141 9.5235 H 1 MOF302 0.0297 59 H24 8.6525 16.1007 9.5448 H 1 MOF302 0.0297 60 H25 8.6431 13.6518 10.0365 H 1 MOF302 0.0236 61 H26 9.7342 13.3153 8.6566 H 1 MOF302 0.0236 62 H27 10.1676 12.7530 10.3122 H 1 MOF302 0.0236 63 H28 8.5503 16.8540 12.7174 H 1 MOF302 0.0509 64 H29 8.2538 16.2710 11.0390 H 1 MOF302 0.0509 65 H30 11.8433 19.4068 14.6814 H 1 MOF302 0.0646 66 H31 13.2050 21.2198 13.2982 H 1 MOF302 0.0638 67 H32 13.7040 20.3657 10.8385 H 1 MOF302 0.0890 @BOND 1 1 2 2 2 2 4 1 3 2 3 1 4 3 8 1 5 8 7 1 6 7 10 1 7 7 9 1 8 7 5 1 9 5 6 1 10 5 4 2 11 6 15 1 12 15 14 1 13 14 16 1 14 14 10 1 15 10 12 1 16 10 11 1 17 12 21 1 18 12 13 1 19 21 20 1 20 20 23 1 21 20 22 1 22 20 16 1 23 16 17 1 24 17 18 1 25 18 23 1 26 18 19 1 27 23 28 1 28 23 24 1 29 24 26 1 30 24 25 2 31 26 27 1 32 28 29 1 33 29 31 1 34 29 30 2 35 31 35 1 36 31 32 2 37 32 33 1 38 33 34 2 39 34 35 1 40 3 36 1 41 3 37 1 42 4 38 1 43 6 39 1 44 6 40 1 45 8 41 1 46 8 42 1 47 9 43 1 48 9 44 1 49 9 45 1 50 12 46 1 51 13 47 1 52 14 48 1 53 15 49 1 54 15 50 1 55 16 51 1 56 17 52 1 57 17 53 1 58 18 54 1 59 19 55 1 60 19 56 1 61 19 57 1 62 21 58 1 63 21 59 1 64 22 60 1 65 22 61 1 66 22 62 1 67 26 63 1 68 26 64 1 69 32 65 1 70 33 66 1 71 34 67 1 @SUBSTRUCTURE 1 MOF302 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 33 1 2 3 4 5 6 7 8 9 10 12 13 14 15 16 17 18 19 20 \ 21 22 23 24 25 26 28 29 30 31 32 33 34 35 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 35 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