# Name: # Creating user name: nhuang # Creation time: Thu Mar 17 17:46:11 2005 # Modifying user name: nhuang # Modification time: Thu Mar 17 17:52:03 2005 @MOLECULE **** 59 60 1 0 2 SMALL GASTEIGER @ATOM 1 O1 40.2910 33.7430 45.1200 O.2 1 LPR702 -0.2739 2 O2 43.3690 36.2010 48.2690 O.co2 1 LPR702 -0.5482 3 O3 41.9390 37.2830 47.0690 O.co2 1 LPR702 -0.5482 4 O4 38.8430 33.3680 41.8670 O.co2 1 LPR702 -0.5479 5 O5 40.7030 32.2720 42.3260 O.co2 1 LPR702 -0.5479 6 N1 41.8970 34.0630 47.2660 N.3 1 LPR702 -0.2978 7 N2 41.8100 34.5330 43.5990 N.am 1 LPR702 -0.2920 8 N3 43.3290 27.7740 44.0870 N.4 1 LPR702 0.2185 9 C1 41.5020 34.0520 44.8400 C.2 1 LPR702 0.2331 10 C2 42.6120 33.8520 45.9430 C.3 1 LPR702 0.0854 11 C3 42.2590 36.2670 47.6540 C.2 1 LPR702 0.0587 12 C4 41.3150 35.0650 47.6820 C.3 1 LPR702 0.0482 13 C5 40.7150 34.6850 42.5590 C.3 1 LPR702 0.0655 14 C6 41.5050 35.2370 41.3530 C.3 1 LPR702 -0.0276 15 C7 42.8260 35.3690 41.6800 C.3 1 LPR702 -0.0351 16 C8 43.1380 34.9560 43.0620 C.3 1 LPR702 0.0154 17 C9 40.0810 33.2840 42.2240 C.2 1 LPR702 0.0622 18 C10 43.2520 32.4730 45.7840 C.3 1 LPR702 -0.0288 19 C11 42.4840 31.2480 45.5360 C.3 1 LPR702 -0.0464 20 C12 43.2960 30.0620 44.8420 C.3 1 LPR702 -0.0126 21 C13 42.4870 28.8950 44.6290 C.3 1 LPR702 -0.0354 22 C14 40.5860 35.3650 48.9320 C.3 1 LPR702 -0.0283 23 C15 39.4080 36.2990 49.1630 C.3 1 LPR702 -0.0259 24 C16 38.8470 36.4010 50.5490 C.ar 1 LPR702 -0.0473 25 C17 38.5660 35.2060 51.3310 C.ar 1 LPR702 -0.0586 26 C18 38.0160 35.3190 52.6560 C.ar 1 LPR702 -0.0615 27 C19 37.7370 36.6270 53.2180 C.ar 1 LPR702 -0.0617 28 C20 38.0140 37.8220 52.4430 C.ar 1 LPR702 -0.0615 29 C21 38.5680 37.7100 51.1120 C.ar 1 LPR702 -0.0586 30 H1 41.1391 33.2943 47.2956 H 1 LPR702 0.1232 31 H2 42.7453 26.9647 43.9440 H 1 LPR702 0.1994 32 H3 43.7360 28.0450 43.2056 H 1 LPR702 0.1994 33 H4 44.0567 27.5417 44.7446 H 1 LPR702 0.1994 34 H5 43.4084 34.6023 45.8302 H 1 LPR702 0.0556 35 H6 40.5575 35.2222 46.9001 H 1 LPR702 0.0522 36 H7 39.9217 35.3734 42.8857 H 1 LPR702 0.0562 37 H8 41.0912 36.2185 41.0786 H 1 LPR702 0.0287 38 H9 41.3997 34.5370 40.5111 H 1 LPR702 0.0287 39 H10 43.0994 36.4272 41.5563 H 1 LPR702 0.0281 40 H11 43.4088 34.7473 40.9844 H 1 LPR702 0.0281 41 H12 43.5494 35.8020 43.6321 H 1 LPR702 0.0465 42 H13 43.8539 34.1209 43.0609 H 1 LPR702 0.0465 43 H14 43.9505 32.5532 44.9381 H 1 LPR702 0.0285 44 H15 43.8087 32.2827 46.7134 H 1 LPR702 0.0285 45 H16 42.1114 30.8715 46.5000 H 1 LPR702 0.0268 46 H17 41.6382 31.4965 44.8782 H 1 LPR702 0.0268 47 H18 43.6674 30.4041 43.8648 H 1 LPR702 0.0317 48 H19 44.1414 29.7795 45.4866 H 1 LPR702 0.0317 49 H20 42.0427 28.5736 45.5825 H 1 LPR702 0.0813 50 H21 41.6927 29.1228 43.9030 H 1 LPR702 0.0813 51 H22 40.2168 34.3893 49.2808 H 1 LPR702 0.0287 52 H23 41.3563 35.7425 49.6206 H 1 LPR702 0.0287 53 H24 39.7248 37.3124 48.8756 H 1 LPR702 0.0314 54 H25 38.5854 35.9649 48.5136 H 1 LPR702 0.0314 55 H26 38.7718 34.2270 50.9136 H 1 LPR702 0.0620 56 H27 37.8100 34.4259 53.2347 H 1 LPR702 0.0618 57 H28 37.3220 36.7115 54.2159 H 1 LPR702 0.0618 58 H29 37.8054 38.7997 52.8622 H 1 LPR702 0.0618 59 H30 38.7751 38.6036 50.5344 H 1 LPR702 0.0620 @BOND 1 1 9 2 2 9 7 am 3 9 10 1 4 10 6 1 5 10 18 1 6 18 19 1 7 19 20 1 8 20 21 1 9 21 8 1 10 6 12 1 11 12 22 1 12 12 11 1 13 11 2 ar 14 11 3 ar 15 22 23 1 16 23 24 1 17 24 29 ar 18 24 25 ar 19 25 26 ar 20 26 27 ar 21 27 28 ar 22 28 29 ar 23 7 13 1 24 7 16 1 25 16 15 1 26 15 14 1 27 14 13 1 28 13 17 1 29 17 4 ar 30 17 5 ar 31 6 30 1 32 8 31 1 33 8 32 1 34 8 33 1 35 10 34 1 36 12 35 1 37 13 36 1 38 14 37 1 39 14 38 1 40 15 39 1 41 15 40 1 42 16 41 1 43 16 42 1 44 18 43 1 45 18 44 1 46 19 45 1 47 19 46 1 48 20 47 1 49 20 48 1 50 21 49 1 51 21 50 1 52 22 51 1 53 22 52 1 54 23 53 1 55 23 54 1 56 25 55 1 57 26 56 1 58 27 57 1 59 28 58 1 60 29 59 1 @SUBSTRUCTURE 1 LPR702 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 29 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 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 29 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