From bije_br at yahoo.com.br Fri Feb 1 04:58:32 2008 From: bije_br at yahoo.com.br (Josmar R. da Rocha) Date: Fri, 1 Feb 2008 09:58:32 -0300 (ART) Subject: [Zinc-fans] All-purchasable subset Message-ID: <20004.7885.qm@web55402.mail.re4.yahoo.com> Dear Zinc-fans, I noticed that the subset "all-purchasable" that could be downloaded from Zinc 7 is no longer available in Zinc 8. I'd Like to know if the only way to get this subset would be by downloading each one of the files found in " By vendor /in stock" subsets or is there any other way? Thanks in advance! Josmar Rocha --------------------------------- Abra sua conta no Yahoo! Mail, o ?nico sem limite de espa?o para armazenamento! -------------- next part -------------- An HTML attachment was scrubbed... URL: http://blur.compbio.ucsf.edu/pipermail/zinc-fans/attachments/20080201/209f4e9b/attachment.html From auer at bit.uni-bonn.de Fri Feb 15 03:12:00 2008 From: auer at bit.uni-bonn.de (Jens Auer) Date: Fri, 15 Feb 2008 12:12:00 +0100 Subject: [Zinc-fans] non-unique ZINC ids in Zinc7 Message-ID: <1203073920.4324.2.camel@lsi-08> Hi, we have just found several molecules in the Zinc7 database which are different in structure but have the same ZINC id. The complete list includes ~23000 ids, where most of the time two or three entries correspond the same SMILES string (it also include the ZINC01278699 from the errata which matches more than a hundred SMILES strings). I can send you the list of these ids if you're interested, but it is too large to be posted here on the mailing list. I've attached a samle sd-file with two compounds with the same id but different structure for illustration. Best regards, Jens -- Jens Auer Life Science Informatics B-IT Intl. Center for Information Technology Rheinische Friedrich-Wilhelms-University Bonn Dahlmannstra?e 2 D-53113 Bonn phone: +49 (228) 2699 314 email: auer at bit.uni-bonn.de -------------- next part -------------- ZINC00000308 MOE2007 3D 55 58 0 0 1 0 0 0 0 0999 V2000 7.0050 11.3100 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 11.9320 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 12.0740 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 13.5990 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 10.1300 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 9.6930 0.1580 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0500 10.0170 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 8.1920 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 7.5840 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 6.1840 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 5.4310 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 5.9720 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 7.3810 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 7.9410 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 7.1270 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 5.7420 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 5.1640 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 5.5360 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 6.3280 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 5.7590 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 4.3590 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 3.7470 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.3900 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.5940 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 2.1520 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 3.5500 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 4.1580 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 10.2840 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 11.4750 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 10.2390 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 11.7720 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 13.0160 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 11.5520 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 11.7910 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 11.6390 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 13.8840 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 14.0360 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 13.9640 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 9.6110 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 9.8860 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 8.1780 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 9.0130 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 7.5590 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 5.1170 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.0890 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 7.4030 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 6.3810 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 4.3500 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 1.9220 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.5200 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 1.5230 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 3.5530 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 10.0400 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 11.5930 -1.3380 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8140 12.0510 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 54 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 54 55 1 0 0 0 0 M CHG 1 54 1 M END > ZINC00000308 $$$$ ZINC00000308 MOE2007 3D 41 42 0 0 0 0 0 0 0 0999 V2000 2.4960 4.2870 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 3.5220 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 4.1400 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 5.3400 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 5.9210 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 5.2510 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 7.2460 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 2.0680 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 1.4000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0410 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.6650 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.3570 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -0.7000 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.0570 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.2830 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 0.1820 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.9530 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -0.7280 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.0040 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.6170 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 4.6460 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 5.1360 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 3.6330 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 7.7810 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 7.6650 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.9470 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -0.4740 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 1.8710 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 1.0160 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -0.4910 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 1.2710 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 1.1170 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.0900 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -0.8670 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -1.9280 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.1510 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.6870 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.6850 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -2.1670 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -2.4680 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > ZINC00000308 $$$$ From yolanda.only at yahoo.com.cn Tue Feb 19 23:10:47 2008 From: yolanda.only at yahoo.com.cn (=?gb2312?q?=C4=EE=20=C1=F5?=) Date: Wed, 20 Feb 2008 15:10:47 +0800 (CST) Subject: [Zinc-fans] what does Diversity Information used for? Message-ID: <964555.50368.qm@web15910.mail.cnb.yahoo.com> Dear dock-fans: I'm a new student in zinc.I noticed that the table of the subset by vender has a item called "Diversity Information",but I don't know what it used for.I can't understand the meanings of its 90%,80%,70% and 60% and the numbers followed them.If someone has reference papers about it ,please contact me.I really need some help. Thanks in advance for any answers. Best regards, Yolanda Guo Yolanda Guo Northeast Normal University --------------------------------- ??????????????????? -------------- next part -------------- An HTML attachment was scrubbed... URL: http://blur.compbio.ucsf.edu/pipermail/zinc-fans/attachments/20080220/6aa4de3b/attachment.html From jji at cgl.ucsf.edu Wed Feb 20 07:32:28 2008 From: jji at cgl.ucsf.edu (John J. Irwin) Date: Wed, 20 Feb 2008 07:32:28 -0800 Subject: [Zinc-fans] what does Diversity Information used for? In-Reply-To: <964555.50368.qm@web15910.mail.cnb.yahoo.com> References: <964555.50368.qm@web15910.mail.cnb.yahoo.com> Message-ID: <47BC480C.6060403@cgl.ucsf.edu> Hi Yolanda "90%" is read as follows. Sort the subset by molecular weight. Starting at low molecular weight, take the smallest molecule. Now, for each remaining molecule, accept it if it differs from all previously accepted molecules by at least 90% Tanimoto (on a daylight-like fingerprint scale). Thus every selected molecule is mutually similar by at most 90% in Tanimoto. We call these "Tanimoto 90% representatives" or mnemonically as "T<0.9". They give you some idea of the diversity of the subset. This work will appear in the ZINC-2 paper, which will appear one day. It was explained - briefly and not very well - in http://blur.compbio.ucsf.edu/pipermail/zinc-fans/2007-August.txt John ? ? wrote: > Dear dock-fans: > I'm a new student in zinc.I noticed that the table of the subset by > vender has a item called "Diversity Information",but I don't know what > it used for.I can't understand the meanings of its 90%,80%,70% and 60% > and the numbers followed them.If someone has reference papers about it > ,please contact me.I really need some help. > Thanks in advance for any answers. > Best regards, > Yolanda Guo > > > Yolanda Guo > Northeast Normal University > > ------------------------------------------------------------------------ > ??????????????????? > > > ------------------------------------------------------------------------ > > _______________________________________________ > Zinc-fans mailing list > Zinc-fans at docking.org > http://blur.compbio.ucsf.edu/mailman/listinfo/zinc-fans > From auer at bit.uni-bonn.de Mon Feb 11 02:50:09 2008 From: auer at bit.uni-bonn.de (Jens Auer) Date: Mon, 11 Feb 2008 10:50:09 -0000 Subject: [Zinc-fans] non-unique ZINC ids in Zinc7 Message-ID: <1202726997.9493.14.camel@lsi-08> Hi, we have just found several molecules in the Zinc7 database which are different in structure but have the same ZINC id. I've compiled a list of ids where you find different compounds (acc. to a unique SMILES string computed with MOE) under each id. As an example, I've also attached two compounds with id ZINC00000308 where you can see that they really differ in structure. Best regards, Jens -- Jens Auer Life Science Informatics B-IT Intl. Center for Information Technology Rheinische Friedrich-Wilhelms-University Bonn Dahlmannstra?e 2 D-53113 Bonn phone: +49 (228) 2699 314 email: auer at bit.uni-bonn.de -------------- next part -------------- A non-text attachment was scrubbed... Name: doppelte_ids.txt.bz2 Type: application/x-bzip Size: 39034 bytes Desc: not available Url : http://blur.compbio.ucsf.edu/pipermail/zinc-fans/attachments/20080211/fec82c40/attachment-0001.bin -------------- next part -------------- ZINC00000308 MOE2007 3D 55 58 0 0 1 0 0 0 0 0999 V2000 7.0050 11.3100 -1.5430 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8640 11.9320 -0.7350 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5060 12.0740 -2.7340 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3760 13.5990 -2.7240 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3480 10.1300 -1.3000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1840 9.6930 0.1580 C 0 0 3 0 0 0 0 0 0 0 0 0 5.0500 10.0170 0.7340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0700 8.1920 0.2220 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8500 7.5840 0.2470 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7690 6.1840 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8520 5.4310 0.3440 N 0 0 0 0 0 0 0 0 0 0 0 0 5.0730 5.9720 0.3160 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2210 7.3810 0.2560 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5080 7.9410 0.2330 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5990 7.1270 0.2680 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4550 5.7420 0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2230 5.1640 0.3510 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4360 5.5360 0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 6.3280 0.3010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9570 5.7590 0.3250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0840 4.3590 0.3840 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3490 3.7470 0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4400 2.3900 0.4610 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 1.5940 0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 2.1520 0.4770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0790 3.5500 0.4180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3440 4.1580 0.3930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0020 10.2840 0.7020 O 0 0 0 0 0 0 0 0 0 0 0 0 7.9500 11.4750 -1.0250 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8330 10.2390 -1.6500 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0460 11.7720 -2.5290 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9770 13.0160 -0.7230 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8930 11.5520 0.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 11.7910 -3.2700 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6380 11.6390 -3.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4840 13.8840 -2.1650 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2560 14.0360 -2.2520 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2950 13.9640 -3.7480 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1980 9.6110 -1.7410 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4440 9.8860 -1.8560 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9480 8.1780 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6330 9.0130 0.1880 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5880 7.5590 0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3360 5.1170 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1300 4.0890 0.3970 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3660 7.4030 0.2560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8400 6.3810 0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2440 4.3500 0.3820 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 1.9220 0.4760 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3960 0.5200 0.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8230 1.5230 0.5050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2390 3.5530 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1900 10.0400 0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5580 11.5930 -1.3380 N 0 3 0 0 0 0 0 0 0 0 0 0 3.8140 12.0510 -0.7990 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 1 31 1 0 0 0 0 2 32 1 0 0 0 0 2 33 1 0 0 0 0 2 54 1 0 0 0 0 3 4 1 0 0 0 0 3 34 1 0 0 0 0 3 35 1 0 0 0 0 3 54 1 0 0 0 0 4 36 1 0 0 0 0 4 37 1 0 0 0 0 4 38 1 0 0 0 0 5 6 1 0 0 0 0 5 39 1 0 0 0 0 5 40 1 0 0 0 0 5 54 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 28 1 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 41 1 0 0 0 0 10 11 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 12 13 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 15 16 2 0 0 0 0 15 43 1 0 0 0 0 16 17 1 0 0 0 0 16 44 1 0 0 0 0 17 45 1 0 0 0 0 18 19 1 0 0 0 0 18 27 2 0 0 0 0 19 20 2 0 0 0 0 19 46 1 0 0 0 0 20 21 1 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 23 2 0 0 0 0 22 48 1 0 0 0 0 23 24 1 0 0 0 0 23 49 1 0 0 0 0 24 25 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 25 51 1 0 0 0 0 26 27 1 0 0 0 0 27 52 1 0 0 0 0 28 53 1 0 0 0 0 54 55 1 0 0 0 0 M CHG 1 54 1 M END > ZINC00000308 $$$$ ZINC00000308 MOE2007 3D 41 42 0 0 0 0 0 0 0 0999 V2000 2.4960 4.2870 0.4940 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1980 3.5220 0.4960 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0830 4.1400 0.7170 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0820 5.3400 0.9250 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1120 5.9210 1.1480 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1250 5.2510 1.1370 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1820 7.2460 1.3840 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1990 2.0680 0.2440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4020 1.4000 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4000 0.0410 -0.2300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2060 -0.6650 -0.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0020 -0.0050 0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0040 1.3570 0.2460 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1660 -0.7000 0.0090 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3720 0.0570 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7000 0.2830 1.6250 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2450 0.1820 1.6920 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5580 -0.9530 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5520 -0.7280 -0.4620 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 -2.0040 -0.4610 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4790 -2.6170 -0.6980 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7050 4.6460 -0.5140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4180 5.1360 1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3040 3.6330 0.8220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3730 7.7810 1.3930 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0420 7.6650 1.5450 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3330 1.9470 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3310 -0.4740 -0.4150 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9360 1.8710 0.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2650 1.0160 -0.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2400 -0.4910 2.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3680 1.2710 1.9440 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7070 1.1170 1.3760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5740 -0.0900 2.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5810 -0.8670 0.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3980 -1.9280 1.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0190 -0.1510 -1.2600 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2060 -1.6870 -0.8490 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3400 -3.6850 -0.8680 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9420 -2.1670 -1.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -2.4680 0.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 1 24 1 0 0 0 0 2 3 2 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 2 0 0 0 0 9 10 2 0 0 0 0 9 27 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 2 0 0 0 0 11 20 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 15 16 1 0 0 0 0 15 19 1 0 0 0 0 15 30 1 0 0 0 0 16 17 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 17 18 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 18 19 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 M END > ZINC00000308 $$$$