PC-Compounds ::= { { id { id cid 5507 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, element { cl, o, o, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17 }, aid2 { 12, 18, 30, 18, 5, 6, 19, 8, 10, 9, 11, 8, 12, 15, 20, 14, 18, 13, 21, 16, 22, 13, 23, 17, 24, 25, 26, 27, 17, 28, 29 }, order { single, single, single, double, single, single, single, double, single, single, double, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single } }, coords { { type { threed, computed, units-angstroms }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30 }, conformers { { x { { 55705, 10, -4 }, { -4176, 10, -3 }, { -20472, 10, -4 }, { -3076, 10, -4 }, { 10866, 10, -4 }, { -1377, 10, -3 }, { 30034, 10, -4 }, { 16208, 10, -4 }, { -26314, 10, -4 }, { 19416, 10, -4 }, { -11656, 10, -4 }, { 38551, 10, -4 }, { 33242, 10, -4 }, { -36742, 10, -4 }, { 35325, 10, -4 }, { -22084, 10, -4 }, { -34625, 10, -4 }, { -28849, 10, -4 }, { -5985, 10, -4 }, { 9663, 10, -4 }, { 15406, 10, -4 }, { -2075, 10, -4 }, { 39742, 10, -4 }, { -46592, 10, -4 }, { 41399, 10, -4 }, { 2727, 10, -3 }, { 41359, 10, -4 }, { -20454, 10, -4 }, { -42737, 10, -4 }, { -43383, 10, -4 } }, y { { -745, 10, -4 }, { -19105, 10, -4 }, { -23226, 10, -4 }, { -6608, 10, -4 }, { -5149, 10, -4 }, { 256, 10, -3 }, { 6085, 10, -4 }, { 4635, 10, -4 }, { -1573, 10, -4 }, { -13477, 10, -4 }, { 15902, 10, -4 }, { -2247, 10, -4 }, { -12028, 10, -4 }, { 7637, 10, -4 }, { 16685, 10, -4 }, { 2511, 10, -3 }, { 20978, 10, -4 }, { -15438, 10, -4 }, { -16025, 10, -4 }, { 11021, 10, -4 }, { -21131, 10, -4 }, { 1938, 10, -3 }, { -18597, 10, -4 }, { 4772, 10, -4 }, { 12237, 10, -4 }, { 22303, 10, -4 }, { 23908, 10, -4 }, { 35489, 10, -4 }, { 28156, 10, -4 }, { -28446, 10, -4 } }, z { { -13, 10, -3 }, { -2574, 10, -4 }, { -9393, 10, -4 }, { 453, 10, -3 }, { 3354, 10, -4 }, { 3429, 10, -4 }, { -6217, 10, -4 }, { -506, 10, -3 }, { -1063, 10, -4 }, { 10604, 10, -4 }, { 6907, 10, -4 }, { 1037, 10, -4 }, { 9449, 10, -4 }, { -2073, 10, -4 }, { -1533, 10, -3 }, { 5896, 10, -4 }, { 1407, 10, -4 }, { -4773, 10, -4 }, { 6993, 10, -4 }, { -10941, 10, -4 }, { 17201, 10, -4 }, { 10669, 10, -4 }, { 15172, 10, -4 }, { -5661, 10, -4 }, { -23282, 10, -4 }, { -20187, 10, -4 }, { -9732, 10, -4 }, { 8652, 10, -4 }, { 604, 10, -4 }, { -5092, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0000158300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 687464, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 35578, 10, -3 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10062212 137 18334852805506016434", "10616163 171 18412826875955986111", "10646746 165 18272928306888826608", "11578080 2 17899940998451815252", "11640471 11 18261404303584405212", "12107183 9 17760080714485229410", "12173636 292 18270675355913188189", "12236239 1 18260828176623522266", "12403814 3 17968378949256675925", "12553582 1 18126557045538942159", "12714826 92 17917711327070408459", "12788726 201 18410005551184761051", "13167823 11 18408884031954428370", "13538477 17 18411130303691243777", "13583140 156 17346301675703808330", "14386348 63 16559031588501743446", "15342168 16 17168727308742828157", "15442244 35 18190738627196030410", "15669948 3 18341889688814456023", "16752209 62 18272073999191558127", "17349148 13 17895186732021817768", "17492 89 18409167688390079290", "18186145 218 16442783522768994442", "19050596 39 18334859411324051152", "192875 21 18114461270776553948", "200 152 18333728048092311194", "20279233 1 16559027173254264190", "20300324 65 18412547630119646808", "20645477 56 18271808969449393145", "20645477 70 15647323097092170954", "20871999 31 18341603829018962703", "21267235 1 18408892857658631987", "21709351 56 18113335306529299532", "23402539 116 18412259541204335428", "23402655 69 18261110729958933468", "23557571 272 18060421322169186568", "23559900 14 17988079968543390598", "23598288 3 18411142467577001711", "23598291 2 18188766133131727786", "2838139 119 17025136438181208165", "3082319 5 18333731325136319432", "312423 11 18261121772166916082", "3545911 37 18339925918028996880", "4214541 1 18412262805242447056", "474 4 17821734931428023632", "5104073 3 18336261263148642466", "57096353 35 18334860575154635062", "573450 72 18337663131762847818", "58051976 100 18335985285381903743", "603831 33 18336543927525480990", "633830 44 17749967600059752678", "67856867 119 18335416924350457660", "7097593 13 18046616815938050778", "7615 1 18260823787319991528", "77492 1 18260546701636288106", "90525 40 18341330003015321135", "9709674 26 18409175398067047330", "9981440 41 17612879614209932328" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35558, 10, -2 }, { 946, 10, -2 }, { 233, 10, -2 }, { 102, 10, -2 }, { 58, 10, -1 }, { 16, 10, -2 }, { -1, 10, -1 }, { 26, 10, -2 }, { -97, 10, -2 }, { -236, 10, -2 }, { -16, 10, -2 }, { 52, 10, -2 }, { 7, 10, -2 }, { -181, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 757118, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1979, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 11, 5, 14, 2, 15, 12, 8, 10, 3, 16, 6, 4, 13, 9, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.18", "10 -0.15", "11 -0.15", "12 0.18", "13 -0.15", "14 -0.15", "15 0.14", "16 -0.15", "17 -0.15", "18 0.63", "19 0.4", "2 -0.65", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.5", "4 -0.6", "5 0.1", "6 0.1", "7 -0.14", "8 -0.15", "9 0.09" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value slist { "7", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 2 3 18 anion", "6 5 7 8 10 12 13 rings", "6 6 9 11 14 16 17 rings" } } }, count { heavy-atom 18, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }