Mercurial > repos > marpiech > norwich_tools_docking
diff test-data/rdock/sorted.sd @ 2:bd50f811878f draft
planemo upload
| author | marpiech |
|---|---|
| date | Mon, 29 Aug 2016 08:10:31 -0400 |
| parents | |
| children |
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--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/rdock/sorted.sd Mon Aug 29 08:10:31 2016 -0400 @@ -0,0 +1,25917 @@ +1NEM.B + rDOCK(R) 3D +libRbt.so/2013.1/901 2013/11/27 + 67 70 0 0 0 0 0 0 0 0999 V2000 + 3.3692 -2.0866 -2.0612 O 0 0 0 0 0 0 + 3.5175 -3.0354 -2.1717 H 0 0 0 0 0 0 + 3.0585 -1.8094 -0.6942 C 0 0 0 0 0 0 + 2.6180 -0.3648 -0.4618 C 0 0 0 0 0 0 + 1.3178 -0.1421 -0.9999 O 0 0 0 0 0 0 + 2.4588 0.0226 0.9997 C 0 0 0 0 0 0 + 3.7710 0.1240 1.5575 O 0 0 0 0 0 0 + 1.6983 1.3229 0.8189 C 0 0 0 0 0 0 + 2.5174 2.3547 0.2588 O 0 0 0 0 0 0 + 2.7376 2.1308 -0.6560 H 0 0 0 0 0 0 + 0.6643 0.8520 -0.2106 C 0 0 0 0 0 0 + 3.8484 0.1578 2.9540 C 0 0 0 0 0 0 + 3.1968 1.4497 3.4658 C 0 0 0 0 0 0 + 3.7945 2.6276 2.7836 N 0 3 0 0 0 0 + 4.7786 2.6783 3.0003 H 0 0 0 0 0 0 + 3.6744 2.5356 1.7856 H 0 0 0 0 0 0 + 3.3359 3.4687 3.1015 H 0 0 0 0 0 0 + 3.3192 1.5556 4.9894 C 0 0 0 0 0 0 + 2.4724 0.5938 5.6046 O 0 0 0 0 0 0 + 1.5805 0.6685 5.2386 H 0 0 0 0 0 0 + 4.7648 1.3336 5.4448 C 0 0 0 0 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