Mercurial > repos > bgruening > shape_it
view test-data/CID_3033.sdf @ 0:31f5b5421a02 draft
planemo upload for repository https://github.com/bgruening/galaxytools/tree/master/chemicaltoolbox/silicos-it/shape-it commit c30f4f5b484d97e8a12d0cb968abeeeafca750d7
| author | bgruening |
|---|---|
| date | Mon, 22 May 2017 03:02:57 -0400 |
| parents | |
| children |
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3033 -OEChem-08231107463D 30 31 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 $$$$