PC-Compounds ::= { { id { id cid 131397 }, 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, 31, 32, 33, 34, 35, 36, 37 }, element { n, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 2, 10, 28, 3, 4, 11, 5, 6, 17, 7, 18, 19, 8, 20, 21, 9, 22, 23, 8, 24, 25, 26, 27, 10, 29, 30, 31, 32, 12, 13, 14, 33, 15, 34, 16, 35, 16, 36, 37 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 1, top 3, bottom 4, below 11, parity any, type tetrahedral }, tetrahedral { center 3, above 2, top 5, bottom 6, below 17, parity any, type tetrahedral } }, 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, 31, 32, 33, 34, 35, 36, 37 }, conformers { { x { { 8596, 10, -4 }, { 4544, 10, -4 }, { 13086, 10, -4 }, { 8262, 10, -4 }, { 28173, 10, -4 }, { 11188, 10, -4 }, { 23238, 10, -4 }, { 30727, 10, -4 }, { 13622, 10, -4 }, { 6078, 10, -4 }, { -10828, 10, -4 }, { -19343, 10, -4 }, { -15997, 10, -4 }, { -33153, 10, -4 }, { -29807, 10, -4 }, { -38386, 10, -4 }, { 10043, 10, -4 }, { 4352, 10, -4 }, { 3322, 10, -4 }, { 32749, 10, -4 }, { 33392, 10, -4 }, { 965, 10, -4 }, { 17847, 10, -4 }, { 2485, 10, -3 }, { 27309, 10, -4 }, { 4147, 10, -3 }, { 27584, 10, -4 }, { 18468, 10, -4 }, { 24354, 10, -4 }, { 10542, 10, -4 }, { 9294, 10, -4 }, { -4612, 10, -4 }, { -15617, 10, -4 }, { -9746, 10, -4 }, { -39837, 10, -4 }, { -33888, 10, -4 }, { -49139, 10, -4 } }, y { { -675, 10, -3 }, { 2342, 10, -4 }, { -1751, 10, -4 }, { 16914, 10, -4 }, { 1262, 10, -4 }, { -1666, 10, -3 }, { 19498, 10, -4 }, { 15787, 10, -4 }, { -25721, 10, -4 }, { -20887, 10, -4 }, { 2509, 10, -4 }, { -293, 10, -4 }, { 5464, 10, -4 }, { -14, 10, -3 }, { 5614, 10, -4 }, { 2811, 10, -4 }, { 4116, 10, -4 }, { 23959, 10, -4 }, { 19566, 10, -4 }, { -5207, 10, -4 }, { -912, 10, -4 }, { -18271, 10, -4 }, { -1955, 10, -3 }, { 30127, 10, -4 }, { 13983, 10, -4 }, { 17404, 10, -4 }, { 22334, 10, -4 }, { -5531, 10, -4 }, { -26186, 10, -4 }, { -35956, 10, -4 }, { -26743, 10, -4 }, { -22941, 10, -4 }, { -2395, 10, -4 }, { 794, 10, -3 }, { -2264, 10, -4 }, { 797, 10, -3 }, { 2955, 10, -4 } }, z { { -13919, 10, -4 }, { -2884, 10, -4 }, { 9665, 10, -4 }, { -7029, 10, -4 }, { 793, 10, -3 }, { 13182, 10, -4 }, { -8509, 10, -4 }, { 4183, 10, -4 }, { 1153, 10, -4 }, { -11178, 10, -4 }, { -711, 10, -4 }, { -11356, 10, -4 }, { 11868, 10, -4 }, { -9402, 10, -4 }, { 13822, 10, -4 }, { 3187, 10, -4 }, { 18403, 10, -4 }, { 452, 10, -4 }, { -1648, 10, -3 }, { 366, 10, -4 }, { 17334, 10, -4 }, { 16808, 10, -4 }, { 21399, 10, -4 }, { -10669, 10, -4 }, { -17057, 10, -4 }, { 2746, 10, -4 }, { 12403, 10, -4 }, { -16084, 10, -4 }, { -1047, 10, -4 }, { 3585, 10, -4 }, { -19866, 10, -4 }, { -1002, 10, -3 }, { -21336, 10, -4 }, { 20361, 10, -4 }, { -17695, 10, -4 }, { 23607, 10, -4 }, { 4701, 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 "0002014500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 354614, 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 { 25442, 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 { "10219947 1 18334569148839055856", "10702982 57 18118674667937260014", "10922049 32 18338811125081557558", "11471102 22 18113890537962304856", "12326174 3 18334863779173831230", "12346645 6 18411133615163789453", "12423570 1 11144412678401311066", "12491281 212 17987521579465351536", "13538477 17 17560790035846856599", "14617773 55 17613985718363781974", "14817 1 8638523548730718774", "15219456 202 17312816095849913189", "15279307 12 18202279221405494527", "15309172 13 18262518216274447964", "15502708 68 18334008410814741656", "15775835 57 18339356495449408988", "15852999 172 16370997503924276131", "15906896 17 17906175405717167286", "16945 1 18187358822719825328", "1813 80 17769107747862663110", "18175812 5 16588296215851547552", "18186145 218 18342462594439155820", "19049666 15 17097476623417363557", "19786989 88 18260555558175441397", "201361 129 18059582351462522289", "20361792 2 18048882896718305535", "204376 136 18190178069407679928", "20559304 39 17417528004258953635", "20645477 70 18334565816450849679", "21524375 3 18268149932085612844", "21730867 7 18186803564952643411", "22802520 49 12751251284851719499", "23419403 2 15145690656104032626", "23557571 272 16805329898848849337", "23559900 14 15792279394335790186", "276578 36 18131354119737621170", "430814 3 18341608278214723546", "4340502 62 18337399331178018347", "474 4 18339931505618347553", "576247 118 17761226418112090646", "7364860 26 18272094833597596662", "77492 1 18202557393414950857", "81228 2 17181939276890814888", "81539 233 18333449863060406628", "8272917 22 18336264553193810493", "9981440 41 16696084815783794304" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32429, 10, -2 }, { 515, 10, -2 }, { 214, 10, -2 }, { 144, 10, -2 }, { 365, 10, -2 }, { 95, 10, -2 }, { 5, 10, -2 }, { -186, 10, -2 }, { 77, 10, -2 }, { -207, 10, -2 }, { -32, 10, -2 }, { 28, 10, -2 }, { 16, 10, -2 }, { -43, 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 { 686653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1778, 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 "2010.05.05" }, value ivec { 1, 10, 7, 6, 3, 5, 9, 2, 8, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.9", "10 0.27", "11 -0.14", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 0.41", "28 0.36", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15" } }, { 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 { 26, 10, -1 } }, { 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 { "5", "1 1 cation", "1 1 donor", "6 1 2 3 6 9 10 rings", "6 11 12 13 14 15 16 rings", "6 2 3 4 5 7 8 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }