diff test-data/pbf_ev_output1.sdf @ 0:fbfac03ce8c3 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"
author bgruening
date Tue, 21 Jul 2020 05:24:19 -0400
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/test-data/pbf_ev_output1.sdf	Tue Jul 21 05:24:19 2020 -0400
@@ -0,0 +1,3237 @@
+
+     RDKit          3D
+
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+M  END
+>  <mr_id>  (1) 
+4358263
+
+>  <SMI>  (1) 
+Oc1cccc(c1)c2nc(N3CCOCC3)c4oc5ncccc5c4n2
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+>  <distance>  (1) 
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+>  <angle_0>  (1) 
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+$$$$
+
+     RDKit          3D
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+M  END
+>  <mr_id>  (2) 
+8573
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+>  <SMI>  (2) 
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+>  <angle_2>  (2) 
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+$$$$
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+M  END
+>  <mr_id>  (3) 
+4027
+
+>  <SMI>  (3) 
+Clc1ccc(Nc2nnc(Cc3ccncc3)c4ccccc24)cc1
+
+>  <distance>  (3) 
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+>  <angle_0>  (3) 
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+$$$$
+
+     RDKit          3D
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+M  END
+>  <mr_id>  (4) 
+600
+
+>  <SMI>  (4) 
+CC[C@H](CO)Nc1nc(NCc2ccccc2)c3ncn(C(C)C)c3n1
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+>  <distance>  (4) 
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+>  <angle_0>  (4) 
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+>  <angle_1>  (4) 
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+$$$$
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+M  END
+>  <mr_id>  (5) 
+8393
+
+>  <SMI>  (5) 
+Oc1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
+
+>  <distance>  (5) 
+0.36276949330950536
+
+>  <angle_0>  (5) 
+0.26236198151468437
+
+>  <angle_1>  (5) 
+1.9554578756462346
+
+$$$$
+
+     RDKit          3D
+
+ 27 30  0  0  0  0  0  0  0  0999 V2000
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+ 21 27  1  0
+M  END
+>  <mr_id>  (6) 
+3250
+
+>  <SMI>  (6) 
+CS(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccncc3)c4ccc(F)cc4
+
+>  <distance>  (6) 
+0.44015387715844556
+
+>  <angle_0>  (6) 
+0.51200428702747158
+
+>  <angle_1>  (6) 
+0.2869075908823483
+
+$$$$
+
+     RDKit          3D
+
+ 29 33  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (7) 
+4347423
+
+>  <SMI>  (7) 
+NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4
+
+>  <distance>  (7) 
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+
+>  <angle_0>  (7) 
+0.59507861077382895
+
+$$$$
+
+     RDKit          3D
+
+ 32 34  0  0  0  0  0  0  0  0999 V2000
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+  5 32  1  0
+M  END
+>  <mr_id>  (8) 
+4255941
+
+>  <SMI>  (8) 
+CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(c3)C(F)(F)F)cc2)ccn1
+
+>  <distance>  (8) 
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+
+>  <angle_0>  (8) 
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+
+>  <angle_1>  (8) 
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+
+>  <angle_2>  (8) 
+18.424772272528678
+
+$$$$
+
+     RDKit          3D
+
+ 35 42  0  0  1  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (9) 
+66
+
+>  <SMI>  (9) 
+CN[C@@H]1C[C@H]2O[C@@](C)([C@@H]1OC)n3c4ccccc4c5c6CNC(=O)c6c7c8ccccc8n2c7c35
+
+>  <distance>  (9) 
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+>  <angle_0>  (9) 
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+>  <angle_1>  (9) 
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+>  <angle_2>  (9) 
+43.116370193228995
+
+$$$$
+
+     RDKit          3D
+
+ 32 35  0  0  1  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (10) 
+4362206
+
+>  <SMI>  (10) 
+Cc1[nH]c(/C=C/2\C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NC[C@H](O)CN4CCOCC4
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+>  <distance>  (10) 
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+>  <angle_3>  (10) 
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+$$$$
+
+     RDKit          3D
+
+ 33 37  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (11) 
+4270681
+
+>  <SMI>  (11) 
+CN1CCN(CC1)c2cc(Nc3cc(C)n[nH]3)nc(Sc4ccc(NC(=O)C5CC5)cc4)n2
+
+>  <distance>  (11) 
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+>  <angle_1>  (11) 
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+
+$$$$
+
+     RDKit          3D
+
+ 28 31  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (12) 
+13932
+
+>  <SMI>  (12) 
+Fc1ccc(Sc2ccc3c(c4c(Cl)cccc4Cl)c(=O)ncn3n2)c(F)c1
+
+>  <distance>  (12) 
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+>  <angle_3>  (12) 
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+
+$$$$
+
+     RDKit          3D
+
+ 30 33  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (13) 
+13669
+
+>  <SMI>  (13) 
+COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4
+
+>  <distance>  (13) 
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+>  <angle_2>  (13) 
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+>  <angle_3>  (13) 
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+
+$$$$
+
+     RDKit          3D
+
+ 28 31  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (14) 
+4343227
+
+>  <SMI>  (14) 
+Cc1ccc(F)c(NC(=O)Nc2ccc(cc2)c3cccc4[nH]nc(N)c34)c1
+
+>  <distance>  (14) 
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+>  <angle_1>  (14) 
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+>  <angle_2>  (14) 
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+
+$$$$
+
+     RDKit          3D
+
+ 28 31  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (15) 
+4309480
+
+>  <SMI>  (15) 
+CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21
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+$$$$
+
+     RDKit          3D
+
+ 38 41  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (16) 
+4210240
+
+>  <SMI>  (16) 
+CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4cc(NC)ncn4)cc3)cc2C(F)(F)F)CC1
+
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+>  <angle_2>  (16) 
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+
+$$$$
+
+     RDKit          3D
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+ 37 40  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (17) 
+4345887
+
+>  <SMI>  (17) 
+CCN(CCO)CCCOc1ccc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2c1
+
+>  <distance>  (17) 
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+>  <angle_0>  (17) 
+3.8223282038632682
+
+>  <angle_1>  (17) 
+51.323343558914836
+
+$$$$
+
+     RDKit          3D
+
+ 39 43  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (18) 
+7815
+
+>  <SMI>  (18) 
+Cc1ccc(cc1)n2nc(cc2NC(=O)Nc3ccc(OCCN4CCOCC4)c5ccccc35)C(C)(C)C
+
+>  <distance>  (18) 
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+>  <angle_0>  (18) 
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+
+>  <angle_1>  (18) 
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+
+$$$$
+
+     RDKit          3D
+
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+M  END
+>  <mr_id>  (19) 
+4209966
+
+>  <SMI>  (19) 
+CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1
+
+>  <distance>  (19) 
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+
+>  <angle_0>  (19) 
+29.931911357367035
+
+$$$$
+
+     RDKit          3D
+
+ 29 33  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (20) 
+4362207
+
+>  <SMI>  (20) 
+CN1CCN(CC1)c2ccc3nc([nH]c3c2)c4c(N)c5c(F)cccc5[nH]c4=O
+
+>  <distance>  (20) 
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+>  <angle_1>  (20) 
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+>  <angle_2>  (20) 
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+
+$$$$
+
+     RDKit          3D
+
+ 37 41  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (21) 
+4349584
+
+>  <SMI>  (21) 
+Cn1c(Nc2ccc(cc2)C(F)(F)F)nc3cc(Oc4ccnc(c4)c5ncc([nH]5)C(F)(F)F)ccc13
+
+>  <distance>  (21) 
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+>  <angle_0>  (21) 
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+>  <angle_1>  (21) 
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+
+>  <angle_2>  (21) 
+22.217799231570989
+
+$$$$
+
+     RDKit          3D
+
+ 34 37  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (22) 
+902
+
+>  <SMI>  (22) 
+Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl
+
+>  <distance>  (22) 
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+>  <angle_0>  (22) 
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+>  <angle_1>  (22) 
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+>  <angle_2>  (22) 
+22.389206561666931
+
+$$$$
+
+     RDKit          3D
+
+ 23 25  0  0  1  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (23) 
+4362208
+
+>  <SMI>  (23) 
+C[C@@H]1CCN(C[C@@H]1N(C)c2ncnc3[nH]ccc23)C(=O)CC#N
+
+>  <distance>  (23) 
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+>  <angle_0>  (23) 
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+>  <angle_1>  (23) 
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+
+>  <angle_2>  (23) 
+23.55627977377614
+
+$$$$
+
+     RDKit          3D
+
+ 33 36  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (24) 
+4272835
+
+>  <SMI>  (24) 
+Cc1cccc(Cl)c1NC(=O)c2cnc(Nc3cc(nc(C)n3)N4CCN(CCO)CC4)s2
+
+>  <distance>  (24) 
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+>  <angle_0>  (24) 
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+>  <angle_1>  (24) 
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+>  <angle_2>  (24) 
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+>  <angle_3>  (24) 
+37.756017475760018
+
+$$$$
+
+     RDKit          3D
+
+ 33 35  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (25) 
+2423880
+
+>  <SMI>  (25) 
+CCOc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
+
+>  <distance>  (25) 
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+>  <angle_0>  (25) 
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+>  <angle_1>  (25) 
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+>  <angle_2>  (25) 
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+>  <angle_3>  (25) 
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+
+>  <angle_4>  (25) 
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+
+$$$$
+
+     RDKit          3D
+
+ 29 31  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (26) 
+2050
+
+>  <SMI>  (26) 
+COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC
+
+>  <distance>  (26) 
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+>  <angle_1>  (26) 
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+>  <angle_2>  (26) 
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+
+$$$$
+
+     RDKit          3D
+
+ 28 31  0  0  1  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (27) 
+3645
+
+>  <SMI>  (27) 
+CN1CC[C@@H]([C@H](O)C1)c2c(O)cc(O)c3c(=O)cc(oc23)c4ccccc4Cl
+
+>  <distance>  (27) 
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+
+$$$$
+
+     RDKit          3D
+
+ 31 34  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (28) 
+7006
+
+>  <SMI>  (28) 
+COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4
+
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+$$$$
+
+     RDKit          3D
+
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+M  END
+>  <mr_id>  (29) 
+4362210
+
+>  <SMI>  (29) 
+COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1
+
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+
+$$$$
+
+     RDKit          3D
+
+ 31 34  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (30) 
+4303161
+
+>  <SMI>  (30) 
+CN(c1ccc2c(C)n(C)nc2c1)c3ccnc(Nc4ccc(C)c(c4)S(=O)(=O)N)n3
+
+>  <distance>  (30) 
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+>  <angle_0>  (30) 
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+>  <angle_1>  (30) 
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+>  <angle_3>  (30) 
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+>  <angle_4>  (30) 
+35.417730953135283
+
+$$$$
+
+     RDKit          3D
+
+ 37 41  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (31) 
+2087
+
+>  <SMI>  (31) 
+CN1CCN(Cc2ccc(cc2)C(=O)Nc3ccc(C)c(Nc4nccc(n4)c5cccnc5)c3)CC1
+
+>  <distance>  (31) 
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+>  <angle_0>  (31) 
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+>  <angle_1>  (31) 
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+
+$$$$
+
+     RDKit          3D
+
+ 27 29  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (32) 
+4197090
+
+>  <SMI>  (32) 
+Nc1nc(Nc2ccc(cc2)S(=O)(=O)N)nn1C(=O)c3c(F)cccc3F
+
+>  <distance>  (32) 
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+>  <angle_3>  (32) 
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+
+$$$$
+
+     RDKit          3D
+
+ 40 44  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (33) 
+2424686
+
+>  <SMI>  (33) 
+CS(=O)(=O)CCNCc1ccc(o1)c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2
+
+>  <distance>  (33) 
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+
+>  <angle_1>  (33) 
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+>  <angle_2>  (33) 
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+
+$$$$
+
+     RDKit          3D
+
+ 35 40  0  0  1  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (34) 
+67
+
+>  <SMI>  (34) 
+CN(C)C[C@@H]1CCn2cc(C3=C(C(=O)NC3=O)c4cn(CCO1)c5ccccc45)c6ccccc26
+
+>  <distance>  (34) 
+0.9067968957539202
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+>  <angle_0>  (34) 
+12.919661613527804
+
+$$$$
+
+     RDKit          3D
+
+ 41 45  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (35) 
+4291116
+
+>  <SMI>  (35) 
+COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5
+
+>  <distance>  (35) 
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+>  <angle_0>  (35) 
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+
+>  <angle_1>  (35) 
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+
+$$$$
+
+     RDKit          3D
+
+ 34 38  0  0  0  0  0  0  0  0999 V2000
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+M  END
+>  <mr_id>  (36) 
+4297285
+
+>  <SMI>  (36) 
+OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1
+
+>  <distance>  (36) 
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+>  <angle_0>  (36) 
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+>  <angle_1>  (36) 
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+
+>  <angle_2>  (36) 
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+>  <angle_3>  (36) 
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+
+$$$$