PC-Compounds ::= { { id { id cid 20333607 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17 }, aid2 { 12, 40, 15, 41, 4, 5, 7, 8, 6, 18, 19, 9, 20, 21, 10, 11, 22, 12, 13, 23, 24, 25, 14, 26, 27, 28, 29, 30, 31, 32, 33, 16, 15, 34, 35, 36, 37, 17, 17, 38, 39 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 7, below 8, 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, 38, 39, 40, 41 }, conformers { { x { { -93, 10, -4 }, { -32502, 10, -4 }, { 9127, 10, -4 }, { 2197, 10, -3 }, { 8242, 10, -4 }, { 27884, 10, -4 }, { -4181, 10, -4 }, { 11277, 10, -4 }, { -3237, 10, -4 }, { 17329, 10, -4 }, { 40682, 10, -4 }, { -8013, 10, -4 }, { -12409, 10, -4 }, { -3231, 10, -4 }, { -24469, 10, -4 }, { -20074, 10, -4 }, { -28301, 10, -4 }, { 29999, 10, -4 }, { 20565, 10, -4 }, { 17646, 10, -4 }, { 7825, 10, -4 }, { 30474, 10, -4 }, { 3361, 10, -4 }, { 11941, 10, -4 }, { 20649, 10, -4 }, { -12919, 10, -4 }, { -2365, 10, -4 }, { 9236, 10, -4 }, { 21786, 10, -4 }, { 13122, 10, -4 }, { 48434, 10, -4 }, { 4459, 10, -3 }, { 38927, 10, -4 }, { -9917, 10, -4 }, { -4532, 10, -4 }, { 6157, 10, -4 }, { -11434, 10, -4 }, { -23182, 10, -4 }, { -37683, 10, -4 }, { -4364, 10, -4 }, { -28337, 10, -4 } }, y { { 3288, 10, -4 }, { -1664, 10, -3 }, { 6368, 10, -4 }, { 36, 10, -4 }, { 21463, 10, -4 }, { -12869, 10, -4 }, { -462, 10, -4 }, { 648, 10, -3 }, { 29664, 10, -4 }, { -24, 10, -1 }, { -17829, 10, -4 }, { -1589, 10, -4 }, { -5517, 10, -4 }, { 43905, 10, -4 }, { -11701, 10, -4 }, { -7773, 10, -4 }, { -12827, 10, -4 }, { 7531, 10, -4 }, { -1659, 10, -4 }, { 26414, 10, -4 }, { 22353, 10, -4 }, { -10996, 10, -4 }, { 11682, 10, -4 }, { -3562, 10, -4 }, { 11612, 10, -4 }, { 25111, 10, -4 }, { 30228, 10, -4 }, { -22315, 10, -4 }, { -33623, 10, -4 }, { -25133, 10, -4 }, { -10104, 10, -4 }, { -26726, 10, -4 }, { -20361, 10, -4 }, { -4933, 10, -4 }, { 43983, 10, -4 }, { 49005, 10, -4 }, { 49639, 10, -4 }, { -8721, 10, -4 }, { -17635, 10, -4 }, { 1599, 10, -4 }, { -15018, 10, -4 } }, z { { 2349, 10, -3 }, { -1641, 10, -3 }, { -367, 10, -3 }, { 2824, 10, -4 }, { 586, 10, -4 }, { -341, 10, -3 }, { 17, 10, -3 }, { -19081, 10, -4 }, { -5449, 10, -4 }, { -2914, 10, -4 }, { 3268, 10, -4 }, { 13534, 10, -4 }, { -9894, 10, -4 }, { -53, 10, -4 }, { -6595, 10, -4 }, { 16835, 10, -4 }, { 677, 10, -3 }, { 2242, 10, -4 }, { 13544, 10, -4 }, { -2246, 10, -4 }, { 115, 10, -2 }, { -13892, 10, -4 }, { -24563, 10, -4 }, { -23389, 10, -4 }, { -21585, 10, -4 }, { -314, 10, -3 }, { -16337, 10, -4 }, { -10025, 10, -4 }, { -5691, 10, -4 }, { 7132, 10, -4 }, { 2916, 10, -4 }, { -178, 10, -3 }, { 13779, 10, -4 }, { -20423, 10, -4 }, { 10816, 10, -4 }, { -244, 10, -3 }, { -4488, 10, -4 }, { 27205, 10, -4 }, { 9401, 10, -4 }, { 32062, 10, -4 }, { -25047, 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 "0136442700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 522415, 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 { 35997, 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 { "11578080 2 17702358741712788728", "11725454 13 16454549598724897141", "12326174 3 17981631538445804116", "12423570 1 12701057187479563776", "12532896 13 17470166955866472060", "12553582 1 18338529589896729286", "12788726 201 18119521042460778160", "13134695 92 18335696203944278509", "14817 1 15984283836633432785", "15906896 17 17902801760092079128", "16945 1 18121786298470292053", "1813 80 18200050494076982838", "19765921 60 17122289632981242617", "20361792 2 18340217348629305398", "20511035 2 17182530315956888214", "20524608 308 17906455424699529372", "20602899 9 16979269081581660150", "20671657 53 18341607157054563191", "20711985 344 18118672232448164778", "21041028 32 18262253135203581041", "21524375 3 17048810404589295597", "22112679 90 18056227771761938612", "23419403 2 13566285208353158129", "23526113 38 17677324042963581901", "23598291 2 17986133974279234621", "23728640 28 17542782010921727202", "298252 57 13695582230892602602", "6138700 20 15527993851264426614", "6992083 37 18200607916591759433", "81228 2 18116430328402984324" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 33811, 10, -2 }, { 446, 10, -2 }, { 365, 10, -2 }, { 163, 10, -2 }, { 315, 10, -2 }, { 526, 10, -2 }, { 24, 10, -2 }, { -433, 10, -2 }, { -16, 10, -2 }, { -137, 10, -2 }, { -4, 10, -1 }, { -77, 10, -2 }, { -36, 10, -2 }, { -37, 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 { 680369, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1998, 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, 12, 21, 18, 11, 9, 10, 20, 8, 15, 16, 13, 17, 7, 3, 6, 5, 4, 19, 2, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "12 0.08", "13 -0.15", "15 0.08", "16 -0.15", "17 -0.15", "2 -0.53", "3 0.14", "34 0.15", "38 0.15", "39 0.15", "40 0.45", "41 0.45", "7 -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 { 5, 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 1 donor", "1 14 hydrophobe", "1 2 donor", "1 8 hydrophobe", "3 6 10 11 hydrophobe", "5 3 4 5 6 9 hydrophobe", "6 7 12 13 15 16 17 rings" } } }, count { heavy-atom 17, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 7 } } }