PC-Compounds ::= { { id { id cid 645877 }, 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 }, element { n, n, n, n, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 9, 10, 10, 10, 11, 11, 11, 12, 13, 14 }, aid2 { 4, 6, 8, 6, 11, 16, 8, 9, 12, 8, 12, 7, 9, 15, 10, 17, 18, 19, 13, 20, 21, 22, 14, 23 }, order { single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, single, single, single, triple, 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 }, conformers { { x { { -6463, 10, -4 }, { 16325, 10, -4 }, { -24733, 10, -4 }, { -4695, 10, -4 }, { -26922, 10, -4 }, { 32, 10, -2 }, { -98, 10, -3 }, { -20165, 10, -4 }, { -15761, 10, -4 }, { -20596, 10, -4 }, { 27245, 10, -4 }, { -17199, 10, -4 }, { 40096, 10, -4 }, { 50649, 10, -4 }, { 5564, 10, -4 }, { 18287, 10, -4 }, { -26703, 10, -4 }, { -12278, 10, -4 }, { -26714, 10, -4 }, { 26811, 10, -4 }, { 26647, 10, -4 }, { -19273, 10, -4 }, { 60009, 10, -4 } }, y { { 7836, 10, -4 }, { 1459, 10, -4 }, { -7792, 10, -4 }, { 21311, 10, -4 }, { 1636, 10, -3 }, { -2304, 10, -4 }, { -15065, 10, -4 }, { 5044, 10, -4 }, { -17205, 10, -4 }, { -31495, 10, -4 }, { -7917, 10, -4 }, { 25827, 10, -4 }, { -89, 10, -3 }, { 483, 10, -3 }, { -2368, 10, -3 }, { 11424, 10, -4 }, { -33248, 10, -4 }, { -38582, 10, -4 }, { -33206, 10, -4 }, { -14184, 10, -4 }, { -14515, 10, -4 }, { 36422, 10, -4 }, { 9905, 10, -4 } }, z { { 42, 10, -4 }, { 177, 10, -4 }, { -85, 10, -4 }, { 7, 10, -3 }, { -74, 10, -4 }, { 9, 10, -3 }, { 51, 10, -4 }, { -46, 10, -4 }, { -43, 10, -4 }, { -75, 10, -4 }, { 236, 10, -4 }, { -1, 10, -3 }, { -52, 10, -4 }, { -283, 10, -4 }, { 92, 10, -4 }, { 258, 10, -4 }, { 8831, 10, -4 }, { -99, 10, -4 }, { -8981, 10, -4 }, { 9222, 10, -4 }, { -8502, 10, -4 }, { -14, 10, -4 }, { -488, 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 "0009DAF500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 273304, 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 { 35663, 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 { "10608611 8 18342736308852703896", "11680986 33 18053089911784631937", "12173636 292 18266456512395990124", "12390115 104 18057061119729366985", "13024252 1 14634870834009621861", "13380535 76 18269551633106352206", "15042514 8 18408891754152834355", "15669948 3 18410003334712357162", "16945 1 18410572881556054051", "1741750 31 18270117894864446840", "193761 8 18050286165850318625", "20510252 161 18270965648040759953", "20645477 56 18339084796087094436", "20645477 70 16773523157998543518", "20871998 184 18272655674680202751", "20871998 22 17906732862280628235", "21339142 51 18337385032361308853", "21426921 1 18410857689749081342", "21524375 3 17983283829422884565", "2306618 200 18201728353131526826", "23402539 116 18343012316172763663", "23557571 272 18200887239911161188", "23559900 14 18271525291913958798", "2748010 2 18051962907997185191", "3071541 12 17259625846445323133", "3071541 250 17832428965934484271", "54173680 148 18410293656941869882", "573450 72 18261660520660126466", "6333449 129 18412543189144470732", "68521 5 18337954596596293759", "7364860 26 17403176396630078443", "81228 2 18410581707703401931", "9709674 26 18343305830059070398" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26321, 10, -2 }, { 649, 10, -2 }, { 288, 10, -2 }, { 59, 10, -2 }, { 115, 10, -1 }, { 29, 10, -2 }, { 0, 10, 0 }, { -27, 10, -2 }, { 5, 10, -2 }, { -354, 10, -2 }, { 1, 10, -2 }, { 3, 10, -2 }, { 3, 10, -2 }, { -1, 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 { 555418, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 143, 10, 0 } } } } }, 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, 5, 2, 6, 3, 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 { "18", "1 0.6", "10 0.06", "11 0.57", "12 0.37", "13 -0.2", "14 -0.18", "15 0.15", "16 0.4", "2 -0.87", "22 0.15", "23 0.18", "3 -0.58", "4 -0.71", "5 -0.57", "6 0.07", "7 -0.14", "8 0.31", "9 0.37" } }, { 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 { 2, 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 14 hydrophobe", "1 2 cation", "1 2 donor", "1 3 acceptor", "4 1 3 5 8 cation", "5 1 4 5 8 12 rings", "6 1 3 6 7 8 9 rings" } } }, count { heavy-atom 14, 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 8 } } }