# Name: 1 # Creating user name: bharatam # Creation time: Sat Apr 18 15:09:44 2009 # Modifying user name: bharatam # Modification time: Sat Apr 18 15:10:16 2009 @MOLECULE 1 51 52 1 0 0 SMALL FORMAL_CHARGES @ATOM 1 C 22.5548 2.2994 59.4280 C.2 1 M_40CORECTED1 0.0000 2 C2 19.9672 3.7538 58.9981 C.3 1 M_40CORECTED1 0.0000 3 C3 21.3645 4.4099 58.8271 C.3 1 M_40CORECTED1 0.0000 4 C4 22.4319 3.7659 59.7564 C.3 1 M_40CORECTED1 0.0000 5 O 22.8810 1.9131 58.3153 O.2 1 M_40CORECTED1 0.0000 6 N6 23.7586 4.3638 59.6103 N.am 1 M_40CORECTED1 0.0000 7 C7 24.3485 4.9603 60.6747 C.2 1 M_40CORECTED1 0.0000 8 O8 23.6830 5.4995 61.5450 O.2 1 M_40CORECTED1 0.0000 9 H1 19.2344 4.2386 58.3350 H 1 M_40CORECTED1 0.0000 10 C10 25.8567 4.9933 60.8331 C.ar 1 M_40CORECTED1 0.0000 11 C11 26.5636 3.9893 61.5056 C.ar 1 M_40CORECTED1 0.0000 12 C12 27.9586 4.0254 61.5923 C.ar 1 M_40CORECTED1 0.0000 13 C13 28.6723 5.0949 61.0378 C.ar 1 M_40CORECTED1 0.0000 14 C14 27.9668 6.1138 60.3896 C.ar 1 M_40CORECTED1 0.0000 15 C15 26.5735 6.0681 60.2960 C.ar 1 M_40CORECTED1 0.0000 16 N16 30.0251 5.1691 61.1250 N.pl3 1 M_40CORECTED1 0.0000 17 H2 19.6257 3.8762 60.0386 H 1 M_40CORECTED1 0.0000 18 H3 21.2956 5.4891 59.0403 H 1 M_40CORECTED1 0.0000 19 H4 21.6836 4.2870 57.7783 H 1 M_40CORECTED1 0.0000 20 C20 30.3476 5.0562 58.2803 C.ar 1 M_40CORECTED1 0.0000 21 C21 31.2148 4.3385 59.1114 C.ar 1 M_40CORECTED1 0.0000 22 H5 22.0875 3.8770 60.7987 H 1 M_40CORECTED1 0.0000 23 N23 30.6998 5.3435 57.0119 N.ar 1 M_40CORECTED1 0.0000 24 C24 31.8992 4.9661 56.5255 C.ar 1 M_40CORECTED1 0.0000 25 N25 32.7399 4.2411 57.2911 N.ar 1 M_40CORECTED1 0.0000 26 C26 32.4159 3.8821 58.5509 C.ar 1 M_40CORECTED1 0.0000 27 C27 30.6709 6.2916 61.8030 C.3 1 M_40CORECTED1 0.0000 28 C28 30.8511 4.0887 60.5847 C.3 1 M_40CORECTED1 0.0000 29 N29 32.2588 5.3143 55.2695 N.pl3 1 M_40CORECTED1 0.0000 30 N30 33.2813 3.0855 59.2226 N.pl3 1 M_40CORECTED1 0.0000 31 Cl31 28.7800 2.7160 62.4197 Cl 1 M_40CORECTED1 0.0000 32 O 22.2781 1.4686 60.4383 O.3 1 M_40CORECTED1 0.0000 33 C 19.9876 2.2802 58.6772 C.2 1 M_40CORECTED1 0.0000 34 O 21.0072 1.7047 58.3262 O.2 1 M_40CORECTED1 0.0000 35 O 18.8108 1.6577 58.8061 O.3 1 M_40CORECTED1 0.0000 36 H6 24.2106 4.3035 58.7213 H 1 M_40CORECTED1 0.0000 37 H7 26.0413 3.1699 61.9843 H 1 M_40CORECTED1 0.0000 38 H8 28.5008 6.9486 59.9477 H 1 M_40CORECTED1 0.0000 39 H9 26.0524 6.8770 59.7941 H 1 M_40CORECTED1 0.0000 40 H10 29.3832 5.3947 58.6416 H 1 M_40CORECTED1 0.0000 41 H11 31.2567 5.9656 62.6766 H 1 M_40CORECTED1 0.0000 42 H12 29.9120 7.0187 62.1284 H 1 M_40CORECTED1 0.0000 43 H13 31.3570 6.7930 61.1036 H 1 M_40CORECTED1 0.0000 44 H14 30.2846 3.1524 60.7028 H 1 M_40CORECTED1 0.0000 45 H15 31.7848 3.9819 61.1579 H 1 M_40CORECTED1 0.0000 46 H16 31.6192 5.8695 54.6822 H 1 M_40CORECTED1 0.0000 47 H17 33.1748 5.0274 54.8941 H 1 M_40CORECTED1 0.0000 48 H18 34.1361 2.7504 58.7536 H 1 M_40CORECTED1 0.0000 49 H19 33.0898 2.7783 60.1855 H 1 M_40CORECTED1 0.0000 50 H20 22.0402 1.9224 61.2398 H 1 M_40CORECTED1 0.0000 51 H21 18.1106 2.2376 59.0868 H 1 M_40CORECTED1 0.0000 @BOND 1 1 5 2 2 2 3 1 3 3 4 1 4 1 32 1 5 4 6 1 6 6 7 am 7 7 8 2 8 7 10 1 9 21 20 ar 10 10 11 ar 11 11 12 ar 12 12 13 ar 13 14 13 ar 14 15 14 ar 15 10 15 ar 16 13 16 1 17 16 28 1 18 28 21 1 19 2 9 1 20 2 17 1 21 3 18 1 22 3 19 1 23 4 22 1 24 20 23 ar 25 23 24 ar 26 25 24 ar 27 26 25 ar 28 21 26 ar 29 16 27 1 30 6 36 1 31 24 29 1 32 26 30 1 33 12 31 1 34 4 1 1 35 33 34 2 36 33 35 1 37 2 33 1 38 11 37 1 39 14 38 1 40 15 39 1 41 20 40 1 42 27 41 1 43 27 42 1 44 27 43 1 45 28 44 1 46 28 45 1 47 29 46 1 48 29 47 1 49 30 48 1 50 30 49 1 51 32 50 1 52 35 51 1 @SUBSTRUCTURE 1 M_40CORECTED1 1 PERM 0 **** **** 0 ROOT