PC-Compounds ::= { { id { id cid 1153 }, 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 }, element { o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 10, 23, 13, 24, 10, 6, 19, 20, 6, 7, 14, 15, 10, 16, 8, 9, 11, 17, 12, 18, 13, 21, 13, 22 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 5, bottom 10, below 16, 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 }, conformers { { x { { -17619, 10, -4 }, { 4215, 10, -3 }, { -34482, 10, -4 }, { -32403, 10, -4 }, { -10581, 10, -4 }, { -20473, 10, -4 }, { 355, 10, -3 }, { 7735, 10, -4 }, { 12012, 10, -4 }, { -25137, 10, -4 }, { 20772, 10, -4 }, { 25047, 10, -4 }, { 29428, 10, -4 }, { -1374, 10, -3 }, { -10452, 10, -4 }, { -1618, 10, -3 }, { 1085, 10, -4 }, { 8684, 10, -4 }, { -36868, 10, -4 }, { -39225, 10, -4 }, { 24127, 10, -4 }, { 31691, 10, -4 }, { -20537, 10, -4 }, { 46726, 10, -4 } }, y { { -15945, 10, -4 }, { -6269, 10, -4 }, { -1183, 10, -3 }, { 14949, 10, -4 }, { 10101, 10, -4 }, { 6538, 10, -4 }, { 5711, 10, -4 }, { -6902, 10, -4 }, { 14398, 10, -4 }, { -7838, 10, -4 }, { -10947, 10, -4 }, { 10352, 10, -4 }, { -232, 10, -3 }, { 5757, 10, -4 }, { 20971, 10, -4 }, { 823, 10, -3 }, { -13685, 10, -4 }, { 24275, 10, -4 }, { 135, 10, -2 }, { 12302, 10, -4 }, { -20828, 10, -4 }, { 17164, 10, -4 }, { -25294, 10, -4 }, { 929, 10, -4 } }, z { { -10242, 10, -4 }, { -3947, 10, -4 }, { 4451, 10, -4 }, { -2369, 10, -4 }, { 7668, 10, -4 }, { -3512, 10, -4 }, { 4559, 10, -4 }, { 8447, 10, -4 }, { -2123, 10, -4 }, { -2353, 10, -4 }, { 5572, 10, -4 }, { -4999, 10, -4 }, { -115, 10, -3 }, { 17254, 10, -4 }, { 9299, 10, -4 }, { -13453, 10, -4 }, { 13712, 10, -4 }, { -5182, 10, -4 }, { 6678, 10, -4 }, { -9464, 10, -4 }, { 8601, 10, -4 }, { -10248, 10, -4 }, { -9711, 10, -4 }, { -8623, 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 "0000048100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 245971, 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 { 35577, 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 { "11401426 45 18261107444646516696", "11769659 78 18341888606435218158", "12897270 3 18113893905290485317", "12932764 1 18130223869071274641", "13296908 3 18272928340778981984", "14128692 85 18341330067365743616", "14325111 11 18335140912076035000", "15775835 57 18114747035950521397", "16945 1 18192706971604552080", "17844478 74 18114188596177010651", "18186145 218 17822006514899801308", "19422 9 18340215192792872155", "20279233 1 16988554689158742804", "20645476 183 18336261258769590087", "21119208 17 18408885105279300220", "23402539 116 18187080621141132030", "23402655 69 18041278764183703236", "23552423 10 18334289902945012705", "23559900 14 18060132108241702770", "25 1 17604429583148597057", "305870 269 9727642699927819436", "3312278 4 18411419475302180953", "465052 167 18127137596579604831", "7364860 26 18128814329730250952", "81228 2 16485866700234435432", "93112 12 18335417954593781317", "9939556 21 18409166601736310477" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24494, 10, -2 }, { 599, 10, -2 }, { 16, 10, -1 }, { 87, 10, -2 }, { 42, 10, -2 }, { 5, 10, -2 }, { 3, 10, -2 }, { -1, 10, 0 }, { -94, 10, -2 }, { -56, 10, -2 }, { -11, 10, -2 }, { -5, 10, -2 }, { -1, 10, -1 }, { -28, 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 { 506468, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 14, 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, 5, 10, 4, 9, 6, 8, 3, 7, 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 { "21", "1 -0.65", "10 0.66", "11 -0.15", "12 -0.15", "13 0.08", "17 0.15", "18 0.15", "19 0.36", "2 -0.53", "20 0.36", "21 0.15", "22 0.15", "23 0.5", "24 0.45", "3 -0.57", "4 -0.99", "5 0.14", "6 0.33", "7 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 3, 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 acceptor", "1 2 donor", "1 3 acceptor", "1 4 cation", "1 4 donor", "3 1 3 10 anion", "6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 13, 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 2 } } }