diff test-data/CID_3037.sdf @ 0:0f3e5c69251e draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/rdkit commit 20df7e562341cd30e89a14d6bde9054956fadc06"
author bgruening
date Tue, 10 Mar 2020 12:57:24 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/CID_3037.sdf	Tue Mar 10 12:57:24 2020 -0400
@@ -0,0 +1,220 @@
+3037
+  -OEChem-08231108593D
+
+ 27 28  0     0  0  0  0  0  0999 V2000
+   -4.8550    1.3401    0.2120 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    4.8529   -1.3406    0.2121 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1809   -2.1668   -0.3789 O   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1788    2.1664   -0.3787 O   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0011   -0.0002    1.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2222   -0.2738    0.6597 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2377    0.2772    0.6480 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -1.2586   -1.3462   -0.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
+    1.2565    1.3457   -0.2314 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.3343    0.5568    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3322   -0.5574    0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4069   -1.5879   -0.9855 C   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4048    1.5875   -0.9852 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.4827    0.3152    0.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.4807   -0.3156    0.0435 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -3.5190   -0.7571   -0.8481 C   0  0  0  0  0  0  0  0  0  0  0  0
+    3.5170    0.7568   -0.8478 C   0  0  0  0  0  0  0  0  0  0  0  0
+   -0.1548    0.8649    2.1342 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.1601   -0.8435    2.1593 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.3089    1.3938    1.4913 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.3053   -1.3909    1.4943 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -2.4415   -2.4213   -1.6818 H   0  0  0  0  0  0  0  0  0  0  0  0
+    2.4469    2.4191   -1.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
+   -4.4070   -0.9574   -1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
+    4.4050    0.9570   -1.4418 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.2961   -2.2262    0.4641 H   0  0  0  0  0  0  0  0  0  0  0  0
+    0.3872    2.8487   -1.0397 H   0  0  0  0  0  0  0  0  0  0  0  0
+  1 14  1  0  0  0  0
+  2 15  1  0  0  0  0
+  3  8  1  0  0  0  0
+  3 26  1  0  0  0  0
+  4  9  1  0  0  0  0
+  4 27  1  0  0  0  0
+  5  6  1  0  0  0  0
+  5  7  1  0  0  0  0
+  5 18  1  0  0  0  0
+  5 19  1  0  0  0  0
+  6  8  2  0  0  0  0
+  6 10  1  0  0  0  0
+  7  9  2  0  0  0  0
+  7 11  1  0  0  0  0
+  8 12  1  0  0  0  0
+  9 13  1  0  0  0  0
+ 10 14  2  0  0  0  0
+ 10 20  1  0  0  0  0
+ 11 15  2  0  0  0  0
+ 11 21  1  0  0  0  0
+ 12 16  2  0  0  0  0
+ 12 22  1  0  0  0  0
+ 13 17  2  0  0  0  0
+ 13 23  1  0  0  0  0
+ 14 16  1  0  0  0  0
+ 15 17  1  0  0  0  0
+ 16 24  1  0  0  0  0
+ 17 25  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3037
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+8
+10
+12
+1
+7
+5
+11
+3
+6
+9
+4
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+25
+1 -0.18
+10 -0.15
+11 -0.15
+12 -0.15
+13 -0.15
+14 0.18
+15 0.18
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+2 -0.18
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+23 0.15
+24 0.15
+25 0.15
+26 0.45
+27 0.45
+3 -0.53
+4 -0.53
+5 0.29
+6 -0.14
+7 -0.14
+8 0.08
+9 0.08
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+4
+1 3 donor
+1 4 donor
+6 6 8 10 12 14 16 rings
+6 7 9 11 13 15 17 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+17
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+5
+
+> <PUBCHEM_CONFORMER_ID>
+00000BDD00000008
+
+> <PUBCHEM_MMFF94_ENERGY>
+44.6858
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+20.297
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10062212 137 18261117369936506423
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+25 1 17561083592297532664
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+74978 22 18266740181857992718
+7832392 63 18340206284835898173
+81228 2 15720767252053392762
+9981440 41 17403743242177431832
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+341.85
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+1.9
+1.1
+0.02
+0
+-1.15
+1.94
+-0.01
+0
+-0.39
+-4.15
+0.01
+0
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+722.787
+
+> <PUBCHEM_SHAPE_VOLUME>
+193
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+255
+
+$$$$
+