# Name: # Creating user name: nhuang # Creation time: Mon Nov 8 15:03:40 2004 # Modifying user name: nhuang # Modification time: Mon Nov 8 15:07:27 2004 @MOLECULE **** 77 81 1 0 2 SMALL GASTEIGER @ATOM 1 C1 32.8500 33.9990 15.3520 C.2 1 B96391 0.3092 2 O1 31.9630 34.5370 16.0310 O.2 1 B96391 -0.2521 3 N2 34.0770 33.8920 15.8400 N.am 1 B96391 -0.2686 4 C3 34.4030 34.4490 16.9930 C.ar 1 B96391 0.0426 5 C4 35.4970 35.2570 16.9940 C.ar 1 B96391 0.0058 6 C5 35.9010 35.8800 18.1430 C.ar 1 B96391 0.0139 7 C6 35.1810 35.6970 19.2810 C.ar 1 B96391 0.0842 8 C31 36.2220 35.4440 15.8200 C.ar 1 B96391 -0.0522 9 C32 37.3710 36.2710 15.8060 C.ar 1 B96391 -0.0611 10 C33 37.7830 36.8970 16.9510 C.ar 1 B96391 -0.0611 11 C34 37.0550 36.7140 18.1170 C.ar 1 B96391 -0.0515 12 C7 34.0700 34.8730 19.2770 C.ar 1 B96391 -0.0293 13 C8 33.6800 34.2450 18.0870 C.ar 1 B96391 -0.0374 14 N9 32.6030 33.4680 14.1560 N.am 1 B96391 -0.2538 15 C10 31.4490 33.4970 13.4860 C.ar 1 B96391 0.1299 16 C14 30.6230 34.5430 13.3720 C.ar 1 B96391 0.0021 17 C13 29.6480 34.1840 12.5140 C.ar 1 B96391 0.0706 18 N12 29.8430 32.9430 12.0960 N.ar 1 B96391 -0.1691 19 N11 31.0020 32.5220 12.7310 N.ar 1 B96391 -0.2181 20 C15 31.5890 31.3350 12.5550 C.ar 1 B96391 0.0674 21 C17 27.9030 35.6540 13.3180 C.3 1 B96391 -0.0546 22 C18 27.5700 34.2410 11.3750 C.3 1 B96391 -0.0546 23 C19 29.0900 36.1090 11.2190 C.3 1 B96391 -0.0546 24 C16 28.6570 34.9690 12.1470 C.3 1 B96391 0.0063 25 C20 31.7510 30.9020 11.3070 C.ar 1 B96391 -0.0359 26 C21 32.3860 29.7130 11.0460 C.ar 1 B96391 -0.0568 27 C22 32.8550 28.9620 12.0800 C.ar 1 B96391 -0.0503 28 C23 32.6890 29.3990 13.3870 C.ar 1 B96391 -0.0568 29 C24 32.0420 30.6080 13.6170 C.ar 1 B96391 -0.0359 30 C25 33.5550 27.6910 11.7990 C.3 1 B96391 -0.0397 31 O41 35.5610 36.3180 20.3550 O.3 1 B96391 -0.3388 32 C42 34.8700 35.9700 21.5440 C.3 1 B96391 0.0941 33 C43 35.2040 37.0260 22.6080 C.3 1 B96391 -0.0072 34 N44 34.1660 38.0790 22.8130 N.4 1 B96391 0.2401 35 C45 34.0940 38.8980 21.6080 C.3 1 B96391 -0.0077 36 C46 33.8330 40.3930 21.8460 C.3 1 B96391 0.0878 37 O47 34.7250 40.9080 22.8030 O.3 1 B96391 -0.3693 38 C48 34.3530 40.3450 24.0060 C.3 1 B96391 0.0878 39 C49 34.6010 38.8440 23.9970 C.3 1 B96391 -0.0077 40 H1 34.7675 33.3815 15.3275 H 1 B96391 0.1564 41 H2 35.9037 34.9517 14.9082 H 1 B96391 0.0624 42 H3 37.9262 36.4088 14.8852 H 1 B96391 0.0618 43 H4 38.6654 37.5266 16.9466 H 1 B96391 0.0618 44 H5 37.3701 37.2149 19.0252 H 1 B96391 0.0624 45 H6 33.5050 34.7143 20.1884 H 1 B96391 0.0644 46 H7 32.8053 33.6053 18.0603 H 1 B96391 0.0637 47 H8 33.3647 32.9964 13.7117 H 1 B96391 0.1578 48 H9 30.7197 35.4985 13.8747 H 1 B96391 0.0671 49 H10 27.0998 36.2834 12.9073 H 1 B96391 0.0239 50 H11 27.4599 34.8918 13.9757 H 1 B96391 0.0239 51 H12 28.5963 36.2869 13.8913 H 1 B96391 0.0239 52 H13 28.0252 33.7229 10.5181 H 1 B96391 0.0239 53 H14 27.0818 33.4991 12.0240 H 1 B96391 0.0239 54 H15 26.8265 34.9618 11.0040 H 1 B96391 0.0239 55 H16 29.8839 36.6898 11.7115 H 1 B96391 0.0239 56 H17 29.4795 35.6977 10.2761 H 1 B96391 0.0239 57 H18 28.2359 36.7714 11.0147 H 1 B96391 0.0239 58 H19 31.3754 31.4979 10.4830 H 1 B96391 0.0639 59 H20 32.5130 29.3747 10.0240 H 1 B96391 0.0621 60 H21 33.0583 28.8064 14.2162 H 1 B96391 0.0621 61 H22 31.8990 30.9691 14.6291 H 1 B96391 0.0639 62 H23 33.5796 27.5286 10.7113 H 1 B96391 0.0278 63 H24 34.5867 27.7394 12.1773 H 1 B96391 0.0278 64 H25 33.0202 26.8553 12.2739 H 1 B96391 0.0278 65 H26 33.7846 35.9646 21.3654 H 1 B96391 0.0619 66 H27 35.1967 34.9812 21.8982 H 1 B96391 0.0619 67 H28 35.3472 36.5140 23.5709 H 1 B96391 0.0837 68 H29 36.1334 37.5342 22.3116 H 1 B96391 0.0837 69 H30 35.0510 38.8121 21.0726 H 1 B96391 0.0837 70 H31 33.2764 38.5173 20.9783 H 1 B96391 0.0837 71 H32 33.9725 40.9447 20.9047 H 1 B96391 0.0613 72 H33 32.8058 40.5326 22.2138 H 1 B96391 0.0613 73 H34 34.9429 40.7927 24.8193 H 1 B96391 0.0613 74 H35 33.2812 40.5220 24.1788 H 1 B96391 0.0613 75 H36 34.0781 38.4315 24.8724 H 1 B96391 0.0837 76 H37 35.6862 38.7018 24.1069 H 1 B96391 0.0837 77 H38 33.2599 37.6687 22.9763 H 1 B96391 0.2036 @BOND 1 1 14 am 2 1 3 am 3 1 2 2 4 3 4 1 5 4 13 ar 6 4 5 ar 7 5 8 ar 8 5 6 ar 9 6 11 ar 10 6 7 ar 11 7 31 1 12 7 12 ar 13 12 13 ar 14 31 32 1 15 32 33 1 16 33 34 1 17 34 39 1 18 34 35 1 19 35 36 1 20 36 37 1 21 37 38 1 22 38 39 1 23 11 10 ar 24 10 9 ar 25 9 8 ar 26 14 15 1 27 15 19 ar 28 15 16 ar 29 16 17 ar 30 17 24 1 31 17 18 ar 32 18 19 ar 33 19 20 ar 34 20 29 ar 35 20 25 ar 36 25 26 ar 37 26 27 ar 38 27 30 1 39 27 28 ar 40 28 29 ar 41 24 21 1 42 24 22 1 43 24 23 1 44 3 40 1 45 8 41 1 46 9 42 1 47 10 43 1 48 11 44 1 49 12 45 1 50 13 46 1 51 14 47 1 52 16 48 1 53 21 49 1 54 21 50 1 55 21 51 1 56 22 52 1 57 22 53 1 58 22 54 1 59 23 55 1 60 23 56 1 61 23 57 1 62 25 58 1 63 26 59 1 64 28 60 1 65 29 61 1 66 30 62 1 67 30 63 1 68 30 64 1 69 32 65 1 70 32 66 1 71 33 67 1 72 33 68 1 73 35 69 1 74 35 70 1 75 36 71 1 76 36 72 1 77 38 73 1 78 38 74 1 79 39 75 1 80 39 76 1 81 34 77 1 @SUBSTRUCTURE 1 B96391 1 GROUP 0 A **** 0 ROOT @SET UNK_ATOMS STATIC ATOMS AMSOM **** Atom types guessed for these atoms 39 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 37 \ 38 39 LAB$A_TYPE STATIC ATOMS LABELGROUP SYSTEM 77 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 37 \ 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 \ 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 \ 74 75 76 77