PC-Compounds ::= { { id { id cid 5282818 }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 15, 50, 15, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 13, 29, 30, 15, 31, 32, 10, 11, 33, 34, 12, 35, 36, 14, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 18, 45, 19, 46, 20, 47, 20, 48, 49 }, order { single, single, double, 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, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { planar { left 13, ltop 7, lbottom 41, right 17, rtop 46, rbottom 19, parity opposite, type planar }, planar { left 16, ltop 12, lbottom 45, right 18, rtop 20, rbottom 47, parity same, type planar }, planar { left 19, ltop 17, lbottom 48, right 20, rtop 49, rbottom 18, parity opposite, type planar } }, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { 3008, 10, -4 }, { 6216, 10, -4 }, { 43543, 10, -4 }, { 37301, 10, -4 }, { 48505, 10, -4 }, { 32974, 10, -4 }, { 37687, 10, -4 }, { 22069, 10, -4 }, { -46449, 10, -4 }, { -39939, 10, -4 }, { -478, 10, -2 }, { -38006, 10, -4 }, { 27178, 10, -4 }, { -53628, 10, -4 }, { 974, 10, -3 }, { -32253, 10, -4 }, { 14056, 10, -4 }, { -19131, 10, -4 }, { 4023, 10, -4 }, { -9094, 10, -4 }, { 36396, 10, -4 }, { 52084, 10, -4 }, { 28831, 10, -4 }, { 44683, 10, -4 }, { 53545, 10, -4 }, { 56144, 10, -4 }, { 4172, 10, -3 }, { 29488, 10, -4 }, { 42486, 10, -4 }, { 33218, 10, -4 }, { 1915, 10, -3 }, { 25833, 10, -4 }, { -56366, 10, -4 }, { -40459, 10, -4 }, { -30208, 10, -4 }, { -46122, 10, -4 }, { -3794, 10, -3 }, { -54133, 10, -4 }, { -32308, 10, -4 }, { -47822, 10, -4 }, { 30681, 10, -4 }, { -47308, 10, -4 }, { -63648, 10, -4 }, { -54371, 10, -4 }, { -3919, 10, -3 }, { 10628, 10, -4 }, { -1581, 10, -3 }, { 7512, 10, -4 }, { -12184, 10, -4 }, { -492, 10, -3 } }, y { { 10654, 10, -4 }, { 21552, 10, -4 }, { 4129, 10, -4 }, { 15702, 10, -4 }, { -7707, 10, -4 }, { 2784, 10, -3 }, { -15084, 10, -4 }, { 24986, 10, -4 }, { 7002, 10, -4 }, { -2315, 10, -4 }, { 21432, 10, -4 }, { -16592, 10, -4 }, { -21293, 10, -4 }, { 30894, 10, -4 }, { 19108, 10, -4 }, { -25902, 10, -4 }, { -18809, 10, -4 }, { -28392, 10, -4 }, { -24858, 10, -4 }, { -22345, 10, -4 }, { 457, 10, -4 }, { 8042, 10, -4 }, { 12013, 10, -4 }, { 1918, 10, -3 }, { -14818, 10, -4 }, { -4115, 10, -4 }, { 31955, 10, -4 }, { 35641, 10, -4 }, { -23132, 10, -4 }, { -8347, 10, -4 }, { 34233, 10, -4 }, { 18034, 10, -4 }, { 313, 10, -3 }, { 6918, 10, -4 }, { 183, 10, -3 }, { -2524, 10, -4 }, { 25176, 10, -4 }, { 21626, 10, -4 }, { -16537, 10, -4 }, { -20626, 10, -4 }, { -28255, 10, -4 }, { 31259, 10, -4 }, { 27679, 10, -4 }, { 41024, 10, -4 }, { -30698, 10, -4 }, { -11885, 10, -4 }, { -3523, 10, -3 }, { -31776, 10, -4 }, { -15298, 10, -4 }, { 6872, 10, -4 } }, z { { 15078, 10, -4 }, { -4572, 10, -4 }, { 2596, 10, -4 }, { -5273, 10, -4 }, { -58, 10, -2 }, { 3034, 10, -4 }, { -13759, 10, -4 }, { 13317, 10, -4 }, { -7164, 10, -4 }, { 3117, 10, -4 }, { -2237, 10, -4 }, { -2122, 10, -4 }, { -5005, 10, -4 }, { -12619, 10, -4 }, { 69, 10, -2 }, { 8168, 10, -4 }, { -6248, 10, -4 }, { 9419, 10, -4 }, { 2224, 10, -4 }, { 947, 10, -4 }, { 10045, 10, -4 }, { 8269, 10, -4 }, { -11136, 10, -4 }, { -12616, 10, -4 }, { 872, 10, -4 }, { -12808, 10, -4 }, { 8215, 10, -4 }, { -3851, 10, -4 }, { -19464, 10, -4 }, { -21157, 10, -4 }, { 18404, 10, -4 }, { 20895, 10, -4 }, { -9806, 10, -4 }, { -16355, 10, -4 }, { 6038, 10, -4 }, { 12182, 10, -4 }, { 771, 10, -4 }, { 6712, 10, -4 }, { -11468, 10, -4 }, { -4956, 10, -4 }, { 2586, 10, -4 }, { -21548, 10, -4 }, { -15631, 10, -4 }, { -8546, 10, -4 }, { 15022, 10, -4 }, { -13897, 10, -4 }, { 17183, 10, -4 }, { 986, 10, -3 }, { -6702, 10, -4 }, { 10709, 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 "00509C0200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 85803, 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 { 2543, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12422481 6 18196349620127609424", "12769317 202 18265325106562457535", "13402501 40 18410293605401976735", "13944108 23 17400071981975030549", "14251757 17 18412267267465671595", "14251764 38 18336265764026422165", "144659 178 18408612447903052180", "15052358 14 18338240362324188180", "15322687 12 18264766554856150025", "17093844 170 18411132541786430072", "17868525 174 18334851680974184290", "20398071 114 18408600340832381517", "20621476 13 18341054042766302822", "21279426 13 18340492179486710198", "21315763 129 18338797926463142230", "21475661 188 18410007758249116662", "21585483 110 17902507087604775093", "23559900 14 18341899541739224950", "3014063 31 18342182159039202800", "325973 47 18338517546803513797", "328310 1195 18202002139884844094", "3680242 22 18263361382858310018", "5047190 48 17402888315899396720", "508706 21 18334292098069011439", "54672768 99 18337952393262279028" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 1171, 10, -2 }, { 466, 10, -2 }, { 119, 10, -2 }, { 738, 10, -2 }, { 72, 10, -2 }, { -6, 10, -2 }, { 572, 10, -2 }, { 36, 10, -1 }, { 206, 10, -2 }, { -32, 10, -2 }, { -7, 10, -2 }, { 25, 10, -2 }, { 305, 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 { 749078, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2476, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 31, 10, 21, 106, 24, 55, 98, 95, 34, 40, 74, 90, 6, 93, 26, 57, 99, 29, 69, 18, 101, 39, 72, 56, 37, 9, 51, 92, 19, 63, 60, 30, 15, 53, 73, 105, 23, 2, 32, 17, 70, 108, 91, 59, 13, 16, 103, 5, 88, 12, 22, 47, 50, 104, 48, 64, 20, 75, 102, 11, 38, 77, 25, 52, 8, 36, 28, 86, 14, 43, 27, 58, 89, 3, 61, 71, 67, 66, 7, 82, 62, 46, 76, 107, 42, 85, 94, 65, 4, 84, 54, 97, 45, 49, 79, 87, 100, 35, 80, 96, 83, 44, 41, 33, 81, 68, 78 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.65", "12 0.14", "13 -0.29", "15 0.66", "16 -0.29", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "41 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.5", "7 0.14", "8 0.06" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "3 1 2 15 anion", "5 9 10 11 12 16 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }