view test-data/change_title_on_CID_3033.sdf @ 9:8b23033ff72c draft

"planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/openbabel commit 6c84abdd07f292048bf2194073e2e938e94158c4"
author bgruening
date Wed, 25 Mar 2020 16:44:07 -0400
parents b0311f002a5f
children
line wrap: on
line source

214.7
 OpenBabel06291213403D

 30 31  0  0  0  0  0  0  0  0999 V2000
    1.9541    1.1500   -2.5078 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1377   -1.6392    2.1136 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2620   -2.9284   -1.0647 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7906   -1.9108    0.9092 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679   -0.2051   -0.3990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0640    0.5139   -0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7313    0.7178   -0.0192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4761   -0.6830   -1.1703 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6571   -0.2482   -0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    1.4350    0.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3728    1.8429    0.7234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6797    2.5600    0.7506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3470    2.7640    1.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5353    0.3477   -1.0918 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1740   -0.8865    0.9534 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.8749   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9124    0.3058   -0.8739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5511   -0.9285    1.1713 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4203   -0.3324    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7086   -0.9792   -1.8930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3614   -0.4266   -1.7676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -1.1146   -0.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0812    1.2885   -0.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6569    2.0278    1.0167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4382    3.2769    1.0511 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0683    3.6399    1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6037    0.7654   -1.5758 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -1.4215    2.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4925   -0.3651    0.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025   -3.7011   -0.5102 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 16  1  0  0  0  0
  3 30  1  0  0  0  0
  4 16  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 22  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 14  2  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 13  2  0  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 18 28  1  0  0  0  0
 19 29  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
3033

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
20
18
39
29
42
38
35
30
25
33
28
32
36
26
24
40
11
27
37
7
41
10
19
43
8
6
16
44
23
34
14
15
31
9
13
17
21
22
5
12
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 -0.15
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.18
16 0.66
17 -0.15
18 -0.15
19 -0.15
2 -0.18
22 0.4
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 -0.65
30 0.5
4 -0.57
5 -0.6
6 -0.14
7 0.1
8 0.2
9 0.1

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 3 4 16 anion
6 6 7 10 11 12 13 rings
6 9 14 15 17 18 19 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
19

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00000BD900000001

>  <PUBCHEM_MMFF94_ENERGY>
65.6362

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17386020514759110480
114674 6 16903282898360328323
11578080 2 17913245089295617604
11582403 64 14544541357940910356
11640471 11 18127963303313961600
12236239 1 18272088352834916308
12363563 72 18042978579496277287
12553582 1 18190740839094073615
12596599 1 18201439237582433270
12788726 201 18410285909464206003
13032168 30 18201440238019390274
13140716 1 18187086113919468457
13538477 17 18339642338307470464
13583140 156 17241914119188522922
13764800 53 17895191172601517065
13965767 371 17259888045752176376
14115302 16 18342181093776810149
14787075 74 17907866106787333628
15279307 12 18198622322777022915
15375462 189 18270674264943931347
15669948 3 18336550511731321249
16752209 62 18336841852664817743
16945 1 18188484791351783177
19433438 48 18059583550169763352
200 152 18130792217719576158
20645476 183 18270115859187436189
20905425 154 17970632883131290416
21452121 199 18046637711133085653
21639500 275 16988270998321974524
22112679 90 18342446063036096292
23419403 2 17835564502519425292
23493267 7 18115023138028600728
23526113 38 16660924516543134566
23557571 272 17821721762863303772
23559900 14 17896315990920094510
23598288 3 18411412925846384519
23598291 2 18059009613384180254
238 59 16343141308025475526
4340502 62 17273677940604857177
6049 1 17240202131864233360
6992083 37 18058168521433072460
7615 1 18201433675414973908
77492 1 18272651289913926852
81228 2 17968373550240022809
9709674 26 17896035610527288590

>  <PUBCHEM_SHAPE_MULTIPOLES>
378.03
7.01
2.75
1.77
0.78
1.58
0.3
0.41
1.94
-1.08
1.9
-8.69
11.04
2.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
790.335

>  <PUBCHEM_SHAPE_VOLUME>
214.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
255

$$$$