Hi all,
for the search for
CCC(C)C(C)C(C)C
Please see attached SD-File for the structures "lost" in fingerprint screen.
Best Regards,
Joos
Am 19.12.2011 11:40, schrieb Egon Willighagen:
Hi Joos,
a short, quick reply... I will not have time to look in detail into
the issue in the next two weeks...
On Thu, Dec 8, 2011 at 12:47 PM, Joos Kiener<[email protected]> wrote:
The Question is related to the cdk based project I'm working on which I will
"officially release" once I believe it is usable enough.
That would be the 1.4 series.
I use UIT for Subgraph matching and the ExtendedFingerprinter. I had the
feeling that the fingerprint wasn't especially great at least for the used
dataset (Part of Subset 13 of ZINC) and hence I wanted to try out the
PubchemFingerprinter which I did put now I was getting different amount of
search hits than before. See below tables. I'm now wondering if it is a bug
on my part or in the Fingerprints and/or UIT. How can I determine the
actually correct result? Especially since the reference also disagrees with
UIT.
PubchemFingerprinter:
SMILES Screening Hits Hits
CCC(C)C(C)C(C)C 8599 344
ExtendedFingerprinter
SMILES Screening Hits Hits
CCC(C)C(C)C(C)C 22488 429
No Screening, just UIT:
SMILES Hits
CCC(C)C(C)C(C)C 436
As a Reference the same Searches were done in ChemFinder over the same Data
Set
SMILES Hits Found in ChemFinder
CCC(C)C(C)C(C)C 427
So, one would expect to find 436 with the CDK for each of the three
approaches. The difference with 427 in ChemFinder can have many
reasons (preprocessing, their substructure matching, ...) and am not
eager to hypothesize on why that is different.
It is indeed worrying to see that apparently the PubchemFingerprinter
and ExtendedFingerprinter miss out on a true positives. Can you
identify those structures? Maybe to start with the seven that the
ExtendedFingerprinter doesn't find. Then we can start debugging why
those are not found...
Egon
CDK 1219111645
35 40 0 0 0 0 0 0 0 0999 V2000
-0.3852 1.3985 -0.5538 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.1837 -0.0319 -0.2867 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5496 -0.6847 -1.4040 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.9594 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5092 -1.4767 0.6692 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6536 -0.2331 0.9099 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4910 0.9693 1.2007 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4617 1.6110 0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0586 2.7273 1.0378 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6935 3.1704 2.2928 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7185 2.5306 3.0420 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1114 1.4087 2.4757 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1227 0.5896 2.9923 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.2092 -0.4030 2.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.0414 -1.2658 2.3235 O 0 0 0 0 0 0 0 0 0 0 0 0
1.1851 -2.5630 1.6913 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0753 -3.6690 1.5113 O 0 0 0 0 0 0 0 0 0 0 0 0
3.4037 -3.4162 1.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
4.2750 -4.3878 2.0702 C 0 0 0 0 0 0 0 0 0 0 0 0
5.6266 -4.1182 2.1572 C 0 0 0 0 0 0 0 0 0 0 0 0
6.1259 -2.8811 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2765 -1.9014 1.3129 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9073 -2.1612 1.2218 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9747 -1.1338 0.7332 C 0 0 0 0 0 0 0 0 0 0 0 0
3.3747 -0.0410 0.3910 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -2.4211 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5938 -3.7716 -1.6841 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7186 -4.1952 -2.3669 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6182 -3.2682 -2.8592 C 0 0 0 0 0 0 0 0 0 0 0 0
4.3927 -1.9177 -2.6691 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2657 -1.4940 -1.9900 C 0 0 0 0 0 0 0 0 0 0 0 0
5.8449 -3.7300 -3.6028 C 0 0 0 0 0 0 0 0 0 0 0 0
5.5544 -3.8254 -4.9680 F 0 0 0 0 0 0 0 0 0 0 0 0
6.8811 -2.8101 -3.4097 F 0 0 0 0 0 0 0 0 0 0 0 0
6.2381 -4.9832 -3.1210 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
M END
$$$$
CDK 1219111645
31 35 0 0 0 0 0 0 0 0999 V2000
-4.3121 3.8261 1.3661 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.0898 3.1819 1.8652 N 0 0 0 0 0 0 0 0 0 0 0 0
-3.2345 1.7020 1.8780 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1568 1.2462 2.8943 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2038 2.3573 3.9708 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8228 3.5667 3.2604 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.9099 4.7609 3.3297 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.6275 4.9966 2.8871 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0363 6.2297 3.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.7377 7.2227 3.7645 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.0223 6.9896 4.2093 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6240 5.7513 3.9960 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8914 5.2804 4.3455 N 0 0 0 0 0 0 0 0 0 0 0 0
-4.0871 4.0082 3.9514 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.0886 3.3450 4.1197 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7245 6.5564 2.4964 Br 0 0 0 0 0 0 0 0 0 0 0 0
-3.0688 1.9297 5.1284 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.0359 1.2251 4.9344 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7387 2.3687 6.4978 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5434 1.9696 7.5657 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.2196 2.3900 8.8458 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.1034 3.1945 9.0153 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3486 3.5529 7.9088 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.6741 3.1367 6.7053 N 0 0 0 0 0 0 0 0 0 0 0 0
-2.5176 -0.0899 3.4909 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.4734 -0.8824 2.8831 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8007 -2.1104 3.4267 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1797 -2.5412 4.5855 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.2273 -1.7451 5.1964 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.8968 -0.5199 4.6488 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.5950 -4.0805 5.2724 Cl 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 25 1 0 0 0 0
5 6 1 0 0 0 0
5 17 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
9 16 1 0 0 0 0
10 11 2 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
14 15 2 0 0 0 0
17 18 2 0 0 0 0
17 19 1 0 0 0 0
19 24 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
23 24 1 0 0 0 0
25 30 2 0 0 0 0
25 26 1 0 0 0 0
26 27 2 0 0 0 0
27 28 1 0 0 0 0
28 29 2 0 0 0 0
28 31 1 0 0 0 0
29 30 1 0 0 0 0
M END
$$$$
CDK 1219111645
35 40 0 0 0 0 0 0 0 0999 V2000
-0.1220 1.4606 -0.1740 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0516 -0.0044 -0.0915 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.4126 -0.6000 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -1.9973 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0232 -1.7209 1.6140 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6420 -0.4316 1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1065 -0.6145 0.9067 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8041 -1.4493 0.0604 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1918 -1.3679 0.0956 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8390 -0.4901 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1449 0.3527 1.7951 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7512 0.2819 1.7689 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8211 0.9969 2.5030 N 0 0 0 0 0 0 0 0 0 0 0 0
0.5545 0.6432 2.1966 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4598 1.1007 2.6791 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.5833 -1.5614 3.0256 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4914 -1.3539 3.9435 O 0 0 0 0 0 0 0 0 0 0 0 0
1.5380 -2.2116 3.9317 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3427 -2.3345 5.0573 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4179 -3.1996 5.0487 C 0 0 0 0 0 0 0 0 0 0 0 0
3.7108 -3.9550 3.9238 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9235 -3.8527 2.7968 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8318 -2.9833 2.7961 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9636 -2.8646 1.6092 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0383 -3.6419 0.6810 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 -2.4972 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1745 -1.6201 2.0471 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.3052 -2.0787 2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6532 -3.4142 2.6192 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.8708 -4.2912 1.8914 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.7425 -3.8318 1.2381 C 0 0 0 0 0 0 0 0 0 0 0 0
-5.8853 -3.9143 3.3284 C 0 0 0 0 0 0 0 0 0 0 0 0
-6.9874 -3.8187 2.4720 F 0 0 0 0 0 0 0 0 0 0 0 0
-5.6990 -5.2498 3.7013 F 0 0 0 0 0 0 0 0 0 0 0 0
-6.1132 -3.1388 4.4702 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
29 32 1 0 0 0 0
30 31 1 0 0 0 0
32 33 1 0 0 0 0
32 34 1 0 0 0 0
32 35 1 0 0 0 0
M END
$$$$
CDK 1219111645
32 37 0 0 0 0 0 0 0 0999 V2000
0.2346 1.4118 0.4589 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1291 -0.0356 0.2309 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9025 -0.4434 -0.9724 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.9594 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3575 -2.0509 0.7755 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7130 -0.7913 1.3540 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6958 0.0348 2.1177 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8722 0.6443 1.7379 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5602 1.3538 2.7162 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0843 1.4420 4.0085 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9023 0.8319 4.3984 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2018 0.1164 3.4261 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0115 -0.5812 3.5354 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3524 -1.1476 2.3649 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3453 -1.8144 2.1631 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6827 -3.3052 1.3243 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3759 -4.4653 0.8533 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6959 -4.5596 1.1462 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2910 -5.7988 1.3246 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6372 -5.8815 1.6211 C 0 0 0 0 0 0 0 0 0 0 0 0
5.4055 -4.7340 1.7427 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8331 -3.4922 1.5693 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4722 -3.3954 1.2707 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8312 -2.0842 1.0863 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4715 -1.0584 1.1815 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -2.4211 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5261 -1.6660 -1.4546 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6510 -2.0897 -2.1370 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6193 -3.2688 -2.8583 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4628 -4.0243 -2.8974 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3382 -3.6033 -2.2103 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7576 -4.6403 -2.2576 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
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9 10 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
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14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
M END
$$$$
CDK 1219111645
32 37 0 0 0 0 0 0 0 0999 V2000
0.2714 1.3954 0.5296 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1476 -0.0447 0.2668 N 0 0 0 0 0 0 0 0 0 0 0 0
0.9259 -0.4354 -0.9389 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1425 -1.9594 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3425 -2.0894 0.7748 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7106 -0.8345 1.3769 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6981 -0.0406 2.1682 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8863 0.5607 1.8130 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5755 1.2374 2.8135 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0892 1.3023 4.1034 C 0 0 0 0 0 0 0 0 0 0 0 0
1.8954 0.7002 4.4686 C 0 0 0 0 0 0 0 0 0 0 0 0
1.1936 0.0176 3.4739 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.0073 -0.6653 3.5566 N 0 0 0 0 0 0 0 0 0 0 0 0
-0.3687 -1.1991 2.3700 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.3690 -1.8467 2.1442 O 0 0 0 0 0 0 0 0 0 0 0 0
0.6453 -3.3464 1.2882 C 0 0 0 0 0 0 0 0 0 0 0 0
1.3263 -4.5050 0.7962 O 0 0 0 0 0 0 0 0 0 0 0 0
2.6421 -4.6249 1.0981 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2181 -5.8763 1.2526 C 0 0 0 0 0 0 0 0 0 0 0 0
4.5604 -5.9851 1.5587 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3435 -4.8518 1.7137 C 0 0 0 0 0 0 0 0 0 0 0 0
4.7903 -3.5983 1.5645 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4336 -3.4751 1.2565 C 0 0 0 0 0 0 0 0 0 0 0 0
2.8128 -2.1510 1.0974 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4666 -1.1369 1.2221 O 0 0 0 0 0 0 0 0 0 0 0 0
2.3688 -2.4211 -1.4931 C 0 0 0 0 0 0 0 0 0 0 0 0
3.5260 -1.6663 -1.4547 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6509 -2.0895 -2.1374 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6199 -3.2683 -2.8594 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4644 -4.0248 -2.8989 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3384 -3.6044 -2.2110 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2094 -4.3457 -2.2451 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
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11 12 1 0 0 0 0
12 13 1 0 0 0 0
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16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
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21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
M END
$$$$
CDK 1219111645
32 37 0 0 0 0 0 0 0 0999 V2000
0.5469 1.2708 0.8559 C 0 0 0 0 0 0 0 0 0 0 0 0
0.2915 -0.1116 0.4298 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1532 -0.4472 0.5461 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -1.9973 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1085 -2.3081 1.4289 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9951 -1.0714 1.3003 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3475 -1.4106 0.7642 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7449 -1.9878 -0.4227 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1108 -2.1687 -0.6106 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 -1.7869 0.3499 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6336 -1.2057 1.5458 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2654 -1.0174 1.7467 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6039 -0.4682 2.8312 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2651 -0.4588 2.6554 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4373 -0.0388 3.4360 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2496 -2.5786 2.8885 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9343 -2.9109 3.6154 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7520 -3.8741 3.1308 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6213 -4.5372 3.9877 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4654 -5.5133 3.4984 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4597 -5.8457 2.1527 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6025 -5.2040 1.2845 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7424 -4.2177 1.7694 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8042 -3.5250 0.8658 C 0 0 0 0 0 0 0 0 0 0 0 0
0.6029 -3.9109 -0.2664 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 -2.4972 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8155 -1.8853 2.4849 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9463 -2.3434 3.1345 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6540 -3.4138 2.6195 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2309 -4.0261 1.4551 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1021 -3.5646 0.8018 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5268 -4.3975 -0.7954 Br 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
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9 10 1 0 0 0 0
10 11 2 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
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
M END
$$$$
CDK 1219111645
32 37 0 0 0 0 0 0 0 0999 V2000
0.5701 1.2562 0.8860 C 0 0 0 0 0 0 0 0 0 0 0 0
0.3034 -0.1194 0.4449 N 0 0 0 0 0 0 0 0 0 0 0 0
-1.1430 -0.4466 0.5642 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.1590 -1.9973 0.6117 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1102 -2.3262 1.4191 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0045 -1.0940 1.3008 C 0 0 0 0 0 0 0 0 0 0 0 0
2.3520 -1.4360 0.7542 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7399 -2.0018 -0.4412 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1037 -2.1897 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0252 -1.8253 0.3228 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6432 -1.2556 1.5272 C 0 0 0 0 0 0 0 0 0 0 0 0
3.2772 -1.0605 1.7369 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6245 -0.5197 2.8309 N 0 0 0 0 0 0 0 0 0 0 0 0
1.2851 -0.4992 2.6617 C 0 0 0 0 0 0 0 0 0 0 0 0
0.4638 -0.0829 3.4511 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.2428 -2.6114 2.8771 C 0 0 0 0 0 0 0 0 0 0 0 0
0.9422 -2.9601 3.5944 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7511 -3.9231 3.0946 C 0 0 0 0 0 0 0 0 0 0 0 0
2.6199 -4.6020 3.9395 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4550 -5.5779 3.4348 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4408 -5.8945 2.0853 C 0 0 0 0 0 0 0 0 0 0 0 0
2.5838 -5.2368 1.2289 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7327 -4.2505 1.7294 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7950 -3.5410 0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5858 -3.9122 -0.2972 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.3916 -2.4972 1.3201 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.8156 -1.8855 2.4848 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.9461 -2.3438 3.1347 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.6542 -3.4145 2.6207 C 0 0 0 0 0 0 0 0 0 0 0 0
-4.2325 -4.0272 1.4562 C 0 0 0 0 0 0 0 0 0 0 0 0
-3.1029 -3.5656 0.8014 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6923 -4.1610 -0.3397 F 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 6 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
4 26 1 0 0 0 0
5 24 1 0 0 0 0
5 6 1 0 0 0 0
5 16 1 0 0 0 0
6 14 1 0 0 0 0
6 7 1 0 0 0 0
7 12 2 0 0 0 0
7 8 1 0 0 0 0
8 9 2 0 0 0 0
9 10 1 0 0 0 0
10 11 2 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
14 15 2 0 0 0 0
16 17 1 0 0 0 0
17 18 1 0 0 0 0
18 23 2 0 0 0 0
18 19 1 0 0 0 0
19 20 2 0 0 0 0
20 21 1 0 0 0 0
21 22 2 0 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 2 0 0 0 0
26 31 2 0 0 0 0
26 27 1 0 0 0 0
27 28 2 0 0 0 0
28 29 1 0 0 0 0
29 30 2 0 0 0 0
30 31 1 0 0 0 0
31 32 1 0 0 0 0
M END
$$$$
------------------------------------------------------------------------------
Learn Windows Azure Live! Tuesday, Dec 13, 2011
Microsoft is holding a special Learn Windows Azure training event for
developers. It will provide a great way to learn Windows Azure and what it
provides. You can attend the event by watching it streamed LIVE online.
Learn more at http://p.sf.net/sfu/ms-windowsazure
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