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asad/Query

Created July 24, 2009 01:19
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Raw
Query
3292
Marvin 07240902122D
82 87 0 0 0 0 999 V2000
7.0737 -0.4431 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.3592 -2.2845 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
5.3176 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.5429 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.9077 -1.7174 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.1032 -0.4133 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9037 0.4265 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6144 -0.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.7540 -0.7057 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8418 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
4.2200 -3.8145 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.5002 -5.4974 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.9213 -5.6467 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
0.0915 -2.5510 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.8298 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.6044 -0.1272 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.9747 -0.4442 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9.2476 -1.7929 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
8.6201 -2.3857 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.3056 -2.9012 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10.6754 -3.6812 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.5329 -0.7754 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
11.9084 -0.0383 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
15.0538 -0.2409 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.7054 0.9741 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.0471 -2.5019 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
12.2071 -2.8805 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
14.8179 -4.0429 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
13.8481 -2.7080 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
16.1601 -1.0282 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
17.1300 -2.3631 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
6.3592 -0.8556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
5.9467 -0.1411 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
6.7717 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.6447 -1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
4.9302 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2158 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1295 -2.0886 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4621 -0.9325 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2906 -0.1256 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.9101 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0896 -1.4594 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
3.3226 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9870 -3.0138 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
3.3995 -3.7282 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8475 -4.3413 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0938 -4.0058 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3401 -4.3413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2539 -5.1618 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.6727 -3.8564 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
0.7589 -3.0359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5126 -2.7004 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.1800 -3.1853 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7881 -0.8556 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
7.3756 -1.5701 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
8.2006 -0.1411 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
8.5026 -1.2681 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9.2171 -0.8556 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.9315 -1.2681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.6852 -0.9325 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.0178 -2.0886 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.4047 -2.6406 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10.8248 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.1603 -3.0138 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
11.2373 -1.5456 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.0577 -1.4594 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
12.3933 -0.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.2138 -0.6195 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.5493 0.1342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.0644 0.8016 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
14.3698 0.2204 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
13.6987 -1.2869 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.3631 -2.0406 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5427 -2.1268 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5192 -1.2007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.8547 -0.4470 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.9739 -3.2030 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.1535 -3.2892 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6685 -2.6218 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.0041 -1.8681 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.8246 -1.7819 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.3095 -2.4493 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
32 33 2 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
32 1 1 0 0 0 0
34 2 1 0 0 0 0
35 36 1 0 0 0 0
36 37 1 0 0 0 0
36 3 1 0 0 0 0
36 4 1 0 0 0 0
37 38 1 0 0 0 0
37 39 1 0 0 0 0
37 5 1 0 0 0 0
38 43 1 0 0 0 0
39 40 1 0 0 0 0
39 41 1 0 0 0 0
39 6 1 0 0 0 0
40 7 1 0 0 0 0
41 42 1 0 0 0 0
41 43 1 0 0 0 0
41 8 1 0 0 0 0
42 9 1 0 0 0 0
43 44 1 0 0 0 0
43 10 1 0 0 0 0
44 45 1 0 0 0 0
44 53 1 0 0 0 0
45 46 2 0 0 0 0
45 11 1 0 0 0 0
46 47 1 0 0 0 0
47 48 1 0 0 0 0
47 53 2 0 0 0 0
48 49 1 0 0 0 0
48 50 2 0 0 0 0
49 12 1 0 0 0 0
49 13 1 0 0 0 0
50 51 1 0 0 0 0
51 52 2 0 0 0 0
51 14 1 0 0 0 0
52 53 1 0 0 0 0
1 54 1 0 0 0 0
54 55 2 0 0 0 0
54 56 1 0 0 0 0
54 57 1 0 0 0 0
57 58 1 0 0 0 0
58 59 1 0 0 0 0
58 15 1 0 0 0 0
58 16 1 0 0 0 0
59 60 1 0 0 0 0
59 61 1 0 0 0 0
59 17 1 0 0 0 0
60 65 1 0 0 0 0
61 62 1 0 0 0 0
61 63 1 0 0 0 0
61 18 1 0 0 0 0
62 19 1 0 0 0 0
63 64 1 0 0 0 0
63 65 1 0 0 0 0
63 20 1 0 0 0 0
64 21 1 0 0 0 0
65 66 1 0 0 0 0
65 22 1 0 0 0 0
66 67 1 0 0 0 0
66 74 2 0 0 0 0
67 68 2 0 0 0 0
67 23 1 0 0 0 0
68 69 1 0 0 0 0
68 72 1 0 0 0 0
69 70 2 0 0 0 0
69 71 1 0 0 0 0
71 24 1 0 0 0 0
71 25 1 0 0 0 0
72 73 2 0 0 0 0
72 75 1 0 0 0 0
73 74 1 0 0 0 0
73 26 1 0 0 0 0
74 27 1 0 0 0 0
75 76 2 0 0 0 0
75 80 1 0 0 0 0
77 78 2 0 0 0 0
77 82 1 0 0 0 0
78 79 1 0 0 0 0
78 28 1 0 0 0 0
79 80 2 0 0 0 0
79 29 1 0 0 0 0
80 81 1 0 0 0 0
81 82 2 0 0 0 0
81 30 1 0 0 0 0
82 31 1 0 0 0 0
M CHG 2 56 -1 66 1
M END
$$$$
Raw
Target
Marvin 07240902122D
44 48 0 0 1 0 999 V2000
15.5447 -12.5053 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
16.4132 -12.5053 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
16.6737 -11.7237 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
15.9789 -11.2026 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2842 -11.7237 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
15.0671 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
16.8908 -13.2000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
17.4553 -11.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5026 -10.4645 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0
18.2803 -11.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1487 -11.4632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
19.9737 -11.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7987 -11.4632 0.0000 P 0 0 0 0 0 0 0 0 0 0 0 0
21.6237 -11.4632 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1487 -10.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7987 -10.6382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
19.1487 -12.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
20.7987 -12.2882 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
15.2408 -10.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2408 -9.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.5026 -8.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7645 -9.2053 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.7645 -10.0303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.9355 -8.7711 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
16.6737 -9.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
15.9355 -7.9461 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
23.3605 -11.8539 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
23.6211 -12.6355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.4895 -12.6355 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
24.7066 -11.8539 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
24.0553 -11.3329 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
22.4921 -11.4632 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.4882 -10.5947 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.1434 -13.3303 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
24.9671 -13.2868 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
26.0092 -9.9000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
25.5316 -9.2053 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.7066 -9.4658 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.7066 -10.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
24.0118 -9.0316 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.2303 -9.4658 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
23.2303 -10.2908 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
23.9684 -10.7250 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
24.0118 -8.2066 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
3 4 1 0 0 0 0
4 5 1 0 0 0 0
1 5 1 0 0 0 0
1 6 1 1 0 0 0
2 7 1 1 0 0 0
3 8 1 6 0 0 0
5 9 1 6 0 0 0
8 10 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
13 14 1 0 0 0 0
11 15 2 0 0 0 0
13 16 2 0 0 0 0
11 17 1 0 0 0 0
13 18 1 0 0 0 0
9 19 2 0 0 0 0
19 20 1 0 0 0 0
20 21 2 0 0 0 0
21 22 1 0 0 0 0
22 23 2 0 0 0 0
9 23 1 0 0 0 0
20 24 1 0 0 0 0
24 25 1 0 0 0 0
24 26 2 0 0 0 0
27 28 1 0 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
27 31 1 0 0 0 0
27 32 1 1 0 0 0
14 32 1 0 0 0 0
30 33 1 1 0 0 0
28 34 1 6 0 0 0
29 35 1 6 0 0 0
33 36 1 0 0 0 0
36 37 2 0 0 0 0
37 38 1 0 0 0 0
38 39 1 0 0 0 0
33 39 1 0 0 0 0
38 40 2 0 0 0 0
40 41 1 0 0 0 0
41 42 2 0 0 0 0
42 43 1 0 0 0 0
39 43 2 0 0 0 0
40 44 1 0 0 0 0
M CHG 1 9 1
M END
$$$$
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