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 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150
|
# Name: NoName
# Creating user name: stiefni2
# Creation time: 22. 05. 2008 15:15
# Modifying user name: stiefni2
# Modification time: 22. 05. 2008 15:15
# Program: corina 3.40 0006 02.08.2006
@<TRIPOS>MOLECULE
NoName
65 64 0 0 0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
1 C1 -0.8631 1.4706 -0.4018 C.3
2 N2 -1.5419 0.2204 -0.7519 N.pl3
3 C3 -1.9832 -0.6941 0.3040 C.3
4 C4 -1.7646 -0.0946 -2.0715 C.cat
5 N5 -1.5048 -1.2950 -2.5078 N.pl3
6 H6 -1.5774 -1.4933 -3.4546 H
7 C7 -1.1030 -2.3449 -1.5683 C.3
8 N8 -2.2615 0.8566 -2.9309 N.pl3
9 C9 -2.4982 2.2217 -2.4549 C.3
10 C10 -2.5542 0.5050 -4.3227 C.3
11 N11 -1.3294 0.0368 -4.9760 N.pl3
12 C12 -0.5585 -1.0609 -4.3868 C.3
13 C13 -0.9034 0.6274 -6.1421 C.cat
14 N14 -1.4679 0.3155 -7.2747 N.pl3
15 H15 -1.1477 0.7099 -8.1011 H
16 C16 -2.5860 -0.6307 -7.2998 C.3
17 N17 0.1181 1.5472 -6.1135 N.pl3
18 C18 0.6787 1.9797 -4.8309 C.3
19 C19 0.6461 2.0947 -7.3655 C.3
20 N20 -3.5624 -0.5574 -4.3563 N.pl3
21 C21 -4.7333 -0.4287 -5.2272 C.3
22 C22 -3.4096 -1.6751 -3.5705 C.cat
23 N23 -3.5309 -1.5832 -2.2759 N.pl3
24 H24 -3.5256 -0.7123 -1.8489 H
25 C25 -3.6752 -2.7953 -1.4659 C.3
26 N26 -3.1290 -2.8898 -4.1501 N.pl3
27 C27 -2.6981 -2.9518 -5.5489 C.3
28 C28 -3.2607 -4.1221 -3.3689 C.3
29 H29 0.1916 1.2709 -0.2129 H
30 H30 -0.9571 2.1781 -1.2256 H
31 H31 -1.3190 1.8930 0.4937 H
32 H32 -3.0438 -0.5373 0.5006 H
33 H33 -1.8212 -1.7235 -0.0157 H
34 H34 -1.4130 -0.5019 1.2129 H
35 H35 -0.7667 -3.2203 -2.1238 H
36 H36 -0.2907 -1.9790 -0.9403 H
37 H37 -1.9526 -2.6164 -0.9418 H
38 H38 -1.6032 2.8229 -2.6157 H
39 H39 -3.3326 2.6583 -3.0038 H
40 H40 -2.7348 2.1997 -1.3912 H
41 H41 -2.9331 1.3822 -4.8470 H
42 H42 -1.0935 -1.9994 -4.5320 H
43 H43 0.4168 -1.1202 -4.8698 H
44 H44 -0.4254 -0.8798 -3.3202 H
45 H45 -2.2271 -1.6245 -7.0321 H
46 H46 -3.3459 -0.3143 -6.5852 H
47 H47 -3.0171 -0.6575 -8.3006 H
48 H48 1.4456 1.2734 -4.5129 H
49 H49 1.1204 2.9698 -4.9429 H
50 H50 -0.1130 2.0175 -4.0827 H
51 H51 -0.1525 2.6048 -7.9043 H
52 H52 1.4448 2.8026 -7.1443 H
53 H53 1.0386 1.2842 -7.9796 H
54 H54 -4.5441 -0.9442 -6.1688 H
55 H55 -5.6005 -0.8723 -4.7380 H
56 H56 -4.9265 0.6260 -5.4229 H
57 H57 -4.6493 -3.2458 -1.6563 H
58 H58 -2.8896 -3.5037 -1.7288 H
59 H59 -3.5940 -2.5383 -0.4097 H
60 H60 -1.6202 -2.7999 -5.6042 H
61 H61 -2.9492 -3.9282 -5.9635 H
62 H62 -3.2045 -2.1736 -6.1199 H
63 H63 -3.9365 -3.9506 -2.5310 H
64 H64 -3.6614 -4.9131 -4.0028 H
65 H65 -2.2823 -4.4194 -2.9915 H
@<TRIPOS>BOND
1 1 2 1
2 1 29 1
3 1 30 1
4 1 31 1
5 2 3 1
6 2 4 ar
7 3 32 1
8 3 33 1
9 3 34 1
10 4 5 ar
11 4 8 ar
12 5 6 1
13 5 7 1
14 7 35 1
15 7 36 1
16 7 37 1
17 8 9 1
18 8 10 1
19 9 38 1
20 9 39 1
21 9 40 1
22 10 11 1
23 10 20 1
24 10 41 1
25 11 12 1
26 11 13 ar
27 12 42 1
28 12 43 1
29 12 44 1
30 13 14 ar
31 13 17 ar
32 14 15 1
33 14 16 1
34 16 45 1
35 16 46 1
36 16 47 1
37 17 18 1
38 17 19 1
39 18 48 1
40 18 49 1
41 18 50 1
42 19 51 1
43 19 52 1
44 19 53 1
45 20 21 1
46 20 22 ar
47 21 54 1
48 21 55 1
49 21 56 1
50 22 23 ar
51 22 26 ar
52 23 24 1
53 23 25 1
54 25 57 1
55 25 58 1
56 25 59 1
57 26 27 1
58 26 28 1
59 27 60 1
60 27 61 1
61 27 62 1
62 28 63 1
63 28 64 1
64 28 65 1
# End of record
|