PC-Compounds ::= { { id { id cid 34312 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 16, 16, 17, 18, 18, 19 }, aid2 { 10, 15, 6, 8, 15, 15, 30, 31, 6, 7, 11, 12, 10, 20, 21, 9, 13, 10, 14, 16, 22, 17, 23, 18, 24, 19, 25, 17, 26, 27, 19, 28, 29 }, order { double, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, 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, 31 }, conformers { { x { { 1096, 10, -3 }, { 7617, 10, -4 }, { -1276, 10, -4 }, { -14825, 10, -4 }, { -15541, 10, -4 }, { -12796, 10, -4 }, { -6418, 10, -4 }, { 11397, 10, -4 }, { 1493, 10, -3 }, { 6762, 10, -4 }, { -26844, 10, -4 }, { -21485, 10, -4 }, { 20759, 10, -4 }, { 27432, 10, -4 }, { -2072, 10, -4 }, { -35399, 10, -4 }, { -3273, 10, -3 }, { 33098, 10, -4 }, { 36429, 10, -4 }, { -10929, 10, -4 }, { -4766, 10, -4 }, { -29086, 10, -4 }, { -19468, 10, -4 }, { 18404, 10, -4 }, { 30477, 10, -4 }, { -44143, 10, -4 }, { -39372, 10, -4 }, { 3999, 10, -3 }, { 45997, 10, -4 }, { -16192, 10, -4 }, { -23112, 10, -4 } }, y { { -30625, 10, -4 }, { 30768, 10, -4 }, { 1036, 10, -3 }, { 27977, 10, -4 }, { -9569, 10, -4 }, { 2999, 10, -4 }, { -15179, 10, -4 }, { 4482, 10, -4 }, { -9074, 10, -4 }, { -19159, 10, -4 }, { -16674, 10, -4 }, { 8401, 10, -4 }, { 12781, 10, -4 }, { -13751, 10, -4 }, { 23547, 10, -4 }, { -11265, 10, -4 }, { 1274, 10, -4 }, { 7998, 10, -4 }, { -5291, 10, -4 }, { -24059, 10, -4 }, { -8064, 10, -4 }, { -26464, 10, -4 }, { 181, 10, -2 }, { 23148, 10, -4 }, { -24093, 10, -4 }, { -16835, 10, -4 }, { 5487, 10, -4 }, { 14654, 10, -4 }, { -9105, 10, -4 }, { 37268, 10, -4 }, { 22178, 10, -4 } }, z { { -10128, 10, -4 }, { -1044, 10, -3 }, { -279, 10, -3 }, { -11045, 10, -4 }, { -4171, 10, -4 }, { 1333, 10, -4 }, { -14598, 10, -4 }, { 883, 10, -4 }, { -1105, 10, -4 }, { -86, 10, -2 }, { 89, 10, -4 }, { 10957, 10, -4 }, { 7468, 10, -4 }, { 3474, 10, -4 }, { -7916, 10, -4 }, { 9683, 10, -4 }, { 15105, 10, -4 }, { 11894, 10, -4 }, { 9907, 10, -4 }, { -192, 10, -2 }, { -22773, 10, -4 }, { -4072, 10, -4 }, { 1544, 10, -3 }, { 9781, 10, -4 }, { 2022, 10, -4 }, { 12917, 10, -4 }, { 22593, 10, -4 }, { 17005, 10, -4 }, { 13341, 10, -4 }, { -14892, 10, -4 }, { -10478, 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 "0000860800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 974399, 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 { 30468, 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 { "11132069 177 18343576343909638650", "11680986 33 17837483056100090902", "12035758 1 17618789050441322385", "12251169 10 18344148098266461474", "12382932 28 18201441350384219411", "12400797 245 18335706069473828651", "12403814 3 18338780317260207120", "12423570 1 9813027556020487687", "12553582 1 18261404367998150811", "12633257 1 18055077562134596419", "12644460 14 17901140647663343681", "12696612 119 18339089275447840363", "12716301 132 17541106367763560219", "13140716 1 18341604863858180914", "13172582 1 18340767147260808986", "14178342 30 18342189877196018211", "14223421 5 18267866081891819322", "14817 1 14942863076133933373", "15279307 12 17545327835263293565", "15309172 13 18273206521763774498", "15881359 60 18126825145585903623", "16945 1 18131075883240228163", "18219364 16 18057874762960489752", "19049666 15 17762056540816665354", "19930374 2 18338790113816760847", "20871998 184 18338226081579365636", "21421861 104 17686088349693261267", "21756936 100 16485832800859362992", "22149856 69 17270645385205134651", "23184049 59 18341891939118966850", "2334 1 18341322392369948966", "23388829 49 18127968809678131127", "23463225 33 18338518641702831675", "2748010 2 18053385396527885494", "6786 2 15729215586269569910", "6992083 37 18196923590249706094", "81228 2 17971486095754063249", "84936 31 16127539146576847566", "90316 7 18260546671566463265" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 52, 10, -1 }, { 299, 10, -2 }, { 136, 10, -2 }, { 19, 10, -2 }, { 88, 10, -2 }, { 3, 10, -2 }, { -109, 10, -2 }, { 32, 10, -1 }, { 23, 10, -2 }, { -165, 10, -2 }, { -3, 10, -1 }, { 17, 10, -2 }, { 22, 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 { 818433, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1949, 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, 7, 2, 5, 6, 3, 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 { "29", "1 -0.57", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.69", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.29", "30 0.37", "31 0.37", "4 -0.8", "5 -0.14", "6 0.12", "7 0.2", "8 0.12", "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 { 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 { "6", "1 1 acceptor", "1 2 acceptor", "1 4 donor", "6 5 6 11 12 16 17 rings", "6 8 9 13 14 18 19 rings", "7 3 5 6 7 8 9 10 rings" } } }, count { heavy-atom 19, 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 4 } } }