PC-Compounds ::= { { id { id cid 18730 }, 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, 38, 39 }, element { s, o, o, o, o, o, n, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 28, 8, 15, 13, 14, 15, 26, 38, 27, 39, 25, 28, 9, 10, 11, 12, 16, 13, 17, 14, 18, 15, 19, 20, 21, 22, 29, 23, 30, 24, 31, 25, 32, 26, 33, 27, 34, 25, 35, 26, 36, 27, 37 }, order { double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, double, single, double, single, single, single, single, single, 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, 31, 32, 33, 34, 35, 36, 37, 38, 39 }, conformers { { x { { -65011, 10, -4 }, { 1467, 10, -4 }, { 28571, 10, -4 }, { -16768, 10, -4 }, { 43741, 10, -4 }, { 21995, 10, -4 }, { -48502, 10, -4 }, { 4445, 10, -4 }, { -8874, 10, -4 }, { 14979, 10, -4 }, { 9157, 10, -4 }, { -18131, 10, -4 }, { 26195, 10, -4 }, { 20738, 10, -4 }, { -11624, 10, -4 }, { -12671, 10, -4 }, { 13682, 10, -4 }, { 1997, 10, -4 }, { -31347, 10, -4 }, { 35809, 10, -4 }, { 25014, 10, -4 }, { -25971, 10, -4 }, { 23312, 10, -4 }, { 6303, 10, -4 }, { -35247, 10, -4 }, { 34368, 10, -4 }, { 17803, 10, -4 }, { -5543, 10, -3 }, { -5553, 10, -4 }, { 5103, 10, -4 }, { -707, 10, -3 }, { -3839, 10, -3 }, { 44436, 10, -4 }, { 34011, 10, -4 }, { -29063, 10, -4 }, { 2209, 10, -3 }, { 553, 10, -4 }, { 50691, 10, -4 }, { 15817, 10, -4 } }, y { { -98, 10, -2 }, { 1883, 10, -4 }, { -5893, 10, -4 }, { 681, 10, -3 }, { 38934, 10, -4 }, { -52541, 10, -4 }, { 12441, 10, -4 }, { 532, 10, -4 }, { 3428, 10, -4 }, { 10813, 10, -4 }, { -13653, 10, -4 }, { 608, 10, -3 }, { 7005, 10, -4 }, { -15946, 10, -4 }, { 5112, 10, -4 }, { 3732, 10, -4 }, { 24326, 10, -4 }, { -24774, 10, -4 }, { 9104, 10, -4 }, { 16434, 10, -4 }, { -28975, 10, -4 }, { 6764, 10, -4 }, { 33723, 10, -4 }, { -37776, 10, -4 }, { 9429, 10, -4 }, { 29777, 10, -4 }, { -39875, 10, -4 }, { 2907, 10, -4 }, { 1686, 10, -4 }, { 27706, 10, -4 }, { -2343, 10, -3 }, { 11161, 10, -4 }, { 13281, 10, -4 }, { -30618, 10, -4 }, { 7056, 10, -4 }, { 44113, 10, -4 }, { -46169, 10, -4 }, { 34456, 10, -4 }, { -58836, 10, -4 } }, z { { -1137, 10, -3 }, { 20062, 10, -4 }, { -9367, 10, -4 }, { 33443, 10, -4 }, { -9015, 10, -4 }, { -4859, 10, -4 }, { -9809, 10, -4 }, { 5803, 10, -4 }, { -335, 10, -4 }, { 2177, 10, -4 }, { 3281, 10, -4 }, { 9594, 10, -4 }, { -5276, 10, -4 }, { -4234, 10, -4 }, { 22571, 10, -4 }, { -13662, 10, -4 }, { 5843, 10, -4 }, { 8057, 10, -4 }, { 6886, 10, -4 }, { -9065, 10, -4 }, { -7001, 10, -4 }, { -16717, 10, -4 }, { 2121, 10, -4 }, { 5356, 10, -4 }, { -6505, 10, -4 }, { -5349, 10, -4 }, { -219, 10, -3 }, { -10442, 10, -4 }, { -21589, 10, -4 }, { 11601, 10, -4 }, { 13902, 10, -4 }, { 14877, 10, -4 }, { -1489, 10, -3 }, { -12886, 10, -4 }, { -2714, 10, -3 }, { 5059, 10, -4 }, { 9176, 10, -4 }, { -14139, 10, -4 }, { -758, 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 "0000492A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 839867, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 55974, 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 { "10165383 225 17541997247524514172", "10693767 8 18130231441658209950", "10930396 42 17898261980974004802", "11045515 52 17758960320394150558", "11101153 10 17760093913664612958", "11227688 84 17689464605841021051", "11421498 54 18131350826073082297", "11443803 9 17900518370783908792", "11488393 25 18334859407203638315", "11578080 2 17317651683501228089", "11582403 64 17677879300704676328", "11725454 13 17604139419505962889", "11763715 3 17619088139411879494", "12293681 160 17773880989589133856", "12553582 1 17762644805656047698", "12730499 353 18335424607840864645", "12788726 201 17275393088512359531", "13009979 54 17416124967065834091", "13140716 1 18124630628421081906", "1361 2 18262797509824692677", "13681431 1 18120087286991712592", "13911987 19 18118147813380151078", "15219462 58 17832473835811371145", "15324884 4 17751951200340147008", "15842332 3 17773050669589687977", "17138139 8 17630308969105452615", "17980427 26 17910153223674086633", "1813 80 17770219349496102311", "18915476 22 18336558174174497769", "19319366 153 18129084762425191271", "19930381 70 18408318865697759837", "21344244 246 18411699851316487790", "22182313 1 17531830003652223275", "22907989 373 17401213760006350756", "23419403 2 17608408720082404361", "23522609 53 17988938752093090425", "23559900 14 18124292949570809973", "238 59 18335704922727804549", "4409770 3 17690555712401447190", "46194498 28 18189041024461358477", "484989 97 18264781024147646974", "57527295 17 17607812690433546987", "6442390 28 18193830681405056599", "70251023 43 18192994825119426085", "7471813 234 17905612103544785830", "7970288 3 17693371145195935671", "81228 2 17182522009922492026" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54575, 10, -2 }, { 874, 10, -2 }, { 498, 10, -2 }, { 177, 10, -2 }, { 1509, 10, -2 }, { 555, 10, -2 }, { 139, 10, -2 }, { -403, 10, -2 }, { -525, 10, -2 }, { -814, 10, -2 }, { -78, 10, -2 }, { 119, 10, -2 }, { -49, 10, -2 }, { -39, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1243483, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2872, 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, 3, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.27", "10 -0.14", "11 -0.14", "12 0.09", "13 0.08", "14 0.08", "15 0.63", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.18", "26 0.08", "27 0.08", "28 0.57", "29 0.15", "3 -0.17", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.57", "5 -0.53", "6 -0.53", "7 -0.48", "8 0.71", "9 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.9.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 14, 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 { "11", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "1 6 donor", "1 7 acceptor", "5 2 8 9 12 15 rings", "6 10 13 17 20 23 26 rings", "6 11 14 18 21 24 27 rings", "6 3 8 10 11 13 14 rings", "6 9 12 16 19 22 25 rings" } } }, count { heavy-atom 28, 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 5 } } }