annotate test-data/pbf_ev_output1.sdf @ 0:ad2b25cca758 draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/im-pipelines commit 598dd288a384481b7602a0f6322c5081dc8da5d9"

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>  <mr_id>  (1) 
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>  <SMI>  (1) 
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>  <distance>  (1) 
0.18727589657179827

>  <angle_0>  (1) 
0.3065745189323571

$$$$

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>  <mr_id>  (2) 
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>  <SMI>  (2) 
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>  <distance>  (2) 
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>  <angle_0>  (2) 
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>  <angle_1>  (2) 
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>  <angle_2>  (2) 
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$$$$

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>  <mr_id>  (3) 
4027

>  <SMI>  (3) 
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>  <distance>  (3) 
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>  <angle_0>  (3) 
2.2531450545707035

$$$$

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>  <mr_id>  (4) 
600

>  <SMI>  (4) 
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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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   -4.8208    3.6652   -1.6262 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7298    1.5560   -1.6027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.7662   -1.2759 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  2  7  1  0
  5  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  8 12  1  0
 11 13  1  0
 13 14  2  0
 14 15  1  0
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 17 18  2  0
 13 18  1  0
 10 19  1  0
 19 20  2  0
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 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 19 25  1  0
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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    6.8649   -1.5320    0.5778 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2609   -2.4556   -1.1294 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2244   -2.3911    0.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9780   -1.8429    0.2999 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
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 13 15  1  0
 15 16  2  0
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 21 22  2  0
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 23 24  2  0
 24 25  1  0
 24 26  1  0
 26 27  2  0
 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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    6.9275   -1.7559    0.4097 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5502   -1.2766    0.2729 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5039   -2.1554    0.4712 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6393   -1.8923    2.3107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9340   -1.3738    1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6081   -0.9604    1.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  4  9  1  0
  7 10  1  0
 10 11  2  0
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 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 24 28  1  0
 28 29  2  0
 21 29  1  0
M  END
>  <mr_id>  (7) 
4347423

>  <SMI>  (7) 
NC(=O)c1ccc(cc1)c2nc(c([nH]2)c3ccccn3)c4ccc5OCOc5c4

>  <distance>  (7) 
0.44548408535115602

>  <angle_0>  (7) 
0.59507861077382895

$$$$

     RDKit          3D

 32 34  0  0  0  0  0  0  0  0999 V2000
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   -7.1460    0.1950    0.9651 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.6890    0.7537    2.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
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  6  7  1  0
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  8  9  1  0
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 12 28  1  0
 28 29  2  0
  9 29  1  0
  7 30  2  0
 30 31  1  0
 31 32  2  0
  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) 
0.64068220573524282

>  <angle_0>  (8) 
19.860582309979854

>  <angle_1>  (8) 
11.426028668471863

>  <angle_2>  (8) 
18.424772272528678

$$$$

     RDKit          3D

 35 42  0  0  1  0  0  0  0  0999 V2000
    4.4913    1.1417    2.6957 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  3  2  1  1
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 22 23  1  0
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 25 26  1  0
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 28 29  1  0
 29 30  2  0
 30 31  1  0
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 32 33  1  0
  5 33  1  0
 33 34  1  0
 26 34  2  0
 34 35  1  0
 12 35  1  0
 19 35  2  0
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) 
0.62470616013291624

>  <angle_0>  (9) 
78.987353930070725

>  <angle_1>  (9) 
35.42044829275806

>  <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

>  <distance>  (10) 
0.49804240734904653

>  <angle_0>  (10) 
25.91938884814833

>  <angle_1>  (10) 
2.2290500570575404

>  <angle_2>  (10) 
39.060711814106561

>  <angle_3>  (10) 
35.611473305570861

$$$$

     RDKit          3D

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  2  3  1  0
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  5  6  1  0
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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) 
0.80472147455427601

>  <angle_0>  (11) 
44.27232290027743

>  <angle_1>  (11) 
31.380692486203891

$$$$

     RDKit          3D

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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) 
0.36709051662498132

>  <angle_0>  (12) 
0.026293595667783838

>  <angle_1>  (12) 
61.267179410586607

>  <angle_2>  (12) 
58.240443968469599

>  <angle_3>  (12) 
0.0096288941123059621

$$$$

     RDKit          3D

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M  END
>  <mr_id>  (13) 
13669

>  <SMI>  (13) 
COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC4CCN(C)CC4

>  <distance>  (13) 
0.17066276246947323

>  <angle_0>  (13) 
5.4170053269775131

>  <angle_1>  (13) 
2.4967090719408764

>  <angle_2>  (13) 
5.4093642609558881

>  <angle_3>  (13) 
72.826054751973302

$$$$

     RDKit          3D

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    4.3872    1.1492    0.4996 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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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) 
0.51920716265309841

>  <angle_0>  (14) 
21.545141533927886

>  <angle_1>  (14) 
21.192440058012373

>  <angle_2>  (14) 
20.336466210973715

$$$$

     RDKit          3D

 28 31  0  0  0  0  0  0  0  0999 V2000
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    5.0269   -0.1084    0.5680 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 28  1  0
M  END
>  <mr_id>  (15) 
4309480

>  <SMI>  (15) 
CC1(C)CNc2cc(NC(=O)c3cccnc3NCc4ccncc4)ccc21

>  <distance>  (15) 
0.58218233257564955

>  <angle_0>  (15) 
61.899512816329789

>  <angle_1>  (15) 
15.760274654858145

$$$$

     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

>  <distance>  (16) 
0.66650507379576762

>  <angle_0>  (16) 
18.072995399199147

>  <angle_1>  (16) 
4.3817073928959456

>  <angle_2>  (16) 
32.3858051930263

$$$$

     RDKit          3D

 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) 
0.93253810615431909

>  <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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   -8.6729   -0.6457    0.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
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  4  5  2  0
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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) 
0.60355986203865297

>  <angle_0>  (18) 
16.117188879990671

>  <angle_1>  (18) 
11.703219493945408

$$$$

     RDKit          3D

 25 27  0  0  0  0  0  0  0  0999 V2000
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   -0.6000   -0.9933    0.3278 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4913   -0.3793    0.2056 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
 10 11  1  0
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 12 13  1  0
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M  END
>  <mr_id>  (19) 
4209966

>  <SMI>  (19) 
CC(C)(C)c1cnc(CSc2cnc(NC(=O)C3CCNCC3)s2)o1

>  <distance>  (19) 
0.64301296523438589

>  <angle_0>  (19) 
29.931911357367035

$$$$

     RDKit          3D

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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) 
0.11152559517420758

>  <angle_0>  (20) 
49.911296910921052

>  <angle_1>  (20) 
2.0973740465872597

>  <angle_2>  (20) 
2.0587079370794452

$$$$

     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) 
0.80545390169099951

>  <angle_0>  (21) 
49.637286679624957

>  <angle_1>  (21) 
37.995659983157189

>  <angle_2>  (21) 
22.217799231570989

$$$$

     RDKit          3D

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M  END
>  <mr_id>  (22) 
902

>  <SMI>  (22) 
Fc1ccc(Nc2ncnc3cc(OCCCN4CCOCC4)c(NC(=O)C=C)cc23)cc1Cl

>  <distance>  (22) 
0.53621735775930746

>  <angle_0>  (22) 
0.42679971891731716

>  <angle_1>  (22) 
17.062094800982475

>  <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) 
0.69849332978647571

>  <angle_0>  (23) 
45.457890069710075

>  <angle_1>  (23) 
57.659773646085853

>  <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) 
0.52416629553445804

>  <angle_0>  (24) 
63.059131434148583

>  <angle_1>  (24) 
58.126723737161853

>  <angle_2>  (24) 
0.33798212657667454

>  <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) 
0.71566595552468648

>  <angle_0>  (25) 
11.967769950569254

>  <angle_1>  (25) 
11.987933510449023

>  <angle_2>  (25) 
29.561378517716129

>  <angle_3>  (25) 
32.440726143640362

>  <angle_4>  (25) 
11.708606421711739

$$$$

     RDKit          3D

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M  END
>  <mr_id>  (26) 
2050

>  <SMI>  (26) 
COCCOc1cc2ncnc(Nc3cccc(C#C)c3)c2cc1OCCOC

>  <distance>  (26) 
0.24784248491067765

>  <angle_0>  (26) 
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>  <angle_1>  (26) 
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>  <angle_2>  (26) 
0.00034920323094084514

$$$$

     RDKit          3D

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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) 
0.42943765277401802

>  <angle_0>  (27) 
47.822272834495841

>  <angle_1>  (27) 
66.435193193214261

>  <angle_2>  (27) 
7.3105073514314691

>  <angle_3>  (27) 
7.8159792190986694

>  <angle_4>  (27) 
25.27220321646508

$$$$

     RDKit          3D

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M  END
>  <mr_id>  (28) 
7006

>  <SMI>  (28) 
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN4CCOCC4

>  <distance>  (28) 
0.21113086454689611

>  <angle_0>  (28) 
0.76632377480989311

>  <angle_1>  (28) 
0.78248475376932436

>  <angle_2>  (28) 
0.63521220464185935

$$$$

     RDKit          3D

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M  END
>  <mr_id>  (29) 
4362210

>  <SMI>  (29) 
COc1ccc(COc2ccc(Cc3cnc(N)nc3N)cc2OC)cc1

>  <distance>  (29) 
0.95827195516122132

>  <angle_0>  (29) 
15.984347020914146

>  <angle_1>  (29) 
0.23614728961269682

>  <angle_2>  (29) 
57.712647220814709

>  <angle_3>  (29) 
64.344295273348635

$$$$

     RDKit          3D

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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) 
0.95899927933416274

>  <angle_0>  (30) 
70.776430781704221

>  <angle_1>  (30) 
6.9494762955453151

>  <angle_2>  (30) 
29.699134991641017

>  <angle_3>  (30) 
21.764596788996979

>  <angle_4>  (30) 
35.417730953135283

$$$$

     RDKit          3D

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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) 
0.64258755577353022

>  <angle_0>  (31) 
3.3210457878649953

>  <angle_1>  (31) 
12.931972470655383

$$$$

     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) 
0.5164946591701286

>  <angle_0>  (32) 
6.9516061053995495

>  <angle_1>  (32) 
4.1855429533964541

>  <angle_2>  (32) 
44.538631898634556

>  <angle_3>  (32) 
51.461253956856879

$$$$

     RDKit          3D

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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) 
1.0134371241903675

>  <angle_0>  (33) 
24.147545727793705

>  <angle_1>  (33) 
28.028352372577782

>  <angle_2>  (33) 
5.7710971238846867

$$$$

     RDKit          3D

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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

>  <angle_0>  (34) 
12.919661613527804

$$$$

     RDKit          3D

 41 45  0  0  0  0  0  0  0  0999 V2000
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  7  8  2  0
  8  9  1  0
  9 10  2  0
  5 10  1  0
 10 11  1  0
 11 12  2  0
  3 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 17 22  1  0
  6 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 23 28  1  0
 26 29  1  0
 29 30  2  0
 29 31  1  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  1  0
 37 38  1  0
 37 39  1  0
 35 40  1  0
 40 41  2  0
 32 41  1  0
M  END
>  <mr_id>  (35) 
4291116

>  <SMI>  (35) 
COc1cc2c(ncnc2cc1OCCCN3CCCCC3)N4CCN(CC4)C(=O)Nc5ccc(OC(C)C)cc5

>  <distance>  (35) 
0.77266088281599687

>  <angle_0>  (35) 
14.150100561002294

>  <angle_1>  (35) 
21.93457092002464

$$$$

     RDKit          3D

 34 38  0  0  0  0  0  0  0  0999 V2000
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    8.2908    0.0883    0.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5738   -0.8433    1.5441 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9440    0.3428    0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6626    1.3776   -0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3851    1.6113   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
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 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
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  9 32  1  0
  7 33  1  0
 33 34  2  0
  4 34  1  0
M  END
>  <mr_id>  (36) 
4297285

>  <SMI>  (36) 
OC(=O)c1ccc(Nc2ncc3CN=C(c4c(F)cccc4F)c5cc(Cl)ccc5-c3n2)cc1

>  <distance>  (36) 
0.64716140861609839

>  <angle_0>  (36) 
2.6924651290610671

>  <angle_1>  (36) 
22.520493131956616

>  <angle_2>  (36) 
39.845642308232193

>  <angle_3>  (36) 
2.3384482013466448

$$$$