PC-Compounds ::= { { id { id cid 11276107 }, 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 }, element { 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16 }, aid2 { 5, 36, 3, 4, 6, 7, 4, 5, 17, 8, 18, 9, 13, 10, 14, 19, 9, 20, 21, 11, 12, 22, 23, 24, 11, 25, 26, 27, 28, 15, 16, 29, 30, 31, 32, 33, 34, 35, 37, 38, 39, 40, 41, 42 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 4, bottom 6, below 7, parity clockwise, type tetrahedral }, tetrahedral { center 3, above 2, top 4, bottom 5, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 4, above 2, top 3, bottom 8, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 9, bottom 3, below 13, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 2, top 10, bottom 14, below 19, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 11, bottom 12, below 22, parity clockwise, 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, 42 }, conformers { { x { { -17371, 10, -4 }, { -7077, 10, -4 }, { -8335, 10, -4 }, { 385, 10, -3 }, { -20413, 10, -4 }, { -401, 10, -3 }, { -17903, 10, -4 }, { 17301, 10, -4 }, { -22994, 10, -4 }, { 892, 10, -3 }, { 20322, 10, -4 }, { 28435, 10, -4 }, { -32407, 10, -4 }, { -15551, 10, -4 }, { 25342, 10, -4 }, { 41892, 10, -4 }, { -7105, 10, -4 }, { 4411, 10, -4 }, { -259, 10, -3 }, { -26173, 10, -4 }, { -13972, 10, -4 }, { 17003, 10, -4 }, { -17319, 10, -4 }, { -33511, 10, -4 }, { 118, 10, -2 }, { 7277, 10, -4 }, { 29415, 10, -4 }, { 21866, 10, -4 }, { 29151, 10, -4 }, { -30288, 10, -4 }, { -41158, 10, -4 }, { -35056, 10, -4 }, { -17793, 10, -4 }, { -24712, 10, -4 }, { -13075, 10, -4 }, { -24978, 10, -4 }, { 23267, 10, -4 }, { 33917, 10, -4 }, { 16884, 10, -4 }, { 41427, 10, -4 }, { 4959, 10, -3 }, { 45434, 10, -4 } }, y { { 25427, 10, -4 }, { -6752, 10, -4 }, { 3247, 10, -4 }, { 3677, 10, -4 }, { 11891, 10, -4 }, { -2139, 10, -3 }, { -3759, 10, -4 }, { -69, 10, -4 }, { 10319, 10, -4 }, { -23512, 10, -4 }, { -14904, 10, -4 }, { 8557, 10, -4 }, { 7434, 10, -4 }, { -28532, 10, -4 }, { 23375, 10, -4 }, { 4991, 10, -4 }, { 253, 10, -4 }, { 10976, 10, -4 }, { -26201, 10, -4 }, { -10881, 10, -4 }, { -4146, 10, -4 }, { 1697, 10, -4 }, { 17832, 10, -4 }, { 11676, 10, -4 }, { -34085, 10, -4 }, { -21222, 10, -4 }, { -17931, 10, -4 }, { -16972, 10, -4 }, { 6766, 10, -4 }, { 8505, 10, -4 }, { 13682, 10, -4 }, { -3019, 10, -4 }, { -23861, 10, -4 }, { -28329, 10, -4 }, { -39046, 10, -4 }, { 30864, 10, -4 }, { 25654, 10, -4 }, { 29493, 10, -4 }, { 26864, 10, -4 }, { 5144, 10, -4 }, { 1216, 10, -3 }, { -4848, 10, -4 } }, z { { 6314, 10, -4 }, { -5159, 10, -4 }, { 5907, 10, -4 }, { -3126, 10, -4 }, { 322, 10, -3 }, { -2475, 10, -4 }, { -15397, 10, -4 }, { 2576, 10, -4 }, { -11909, 10, -4 }, { 5568, 10, -4 }, { 258, 10, -4 }, { -3386, 10, -4 }, { 11552, 10, -4 }, { 4625, 10, -4 }, { -1437, 10, -4 }, { 287, 10, -3 }, { 16215, 10, -4 }, { -11091, 10, -4 }, { -12247, 10, -4 }, { -14662, 10, -4 }, { -25606, 10, -4 }, { 13423, 10, -4 }, { -17551, 10, -4 }, { -14643, 10, -4 }, { 506, 10, -3 }, { 16177, 10, -4 }, { 5551, 10, -4 }, { -10406, 10, -4 }, { -14199, 10, -4 }, { 22252, 10, -4 }, { 9449, 10, -4 }, { 9664, 10, -4 }, { 14276, 10, -4 }, { -1346, 10, -4 }, { 6446, 10, -4 }, { 364, 10, -3 }, { 9078, 10, -4 }, { -4472, 10, -4 }, { -7413, 10, -4 }, { 13813, 10, -4 }, { -205, 10, -4 }, { -343, 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 "00AC0F4B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 448224, 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 { 25504, 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 { "10967382 1 18338517430801596448", "11725454 13 16372939198445978495", "12202030 40 13985206753776450912", "12423570 1 15665042134826751575", "12491281 212 17346599634116044211", "13024252 1 13695853844761331023", "13027679 85 17185882134119944855", "13140716 1 18338795753425630816", "13380535 21 18409740564312971782", "13380535 76 18412258433002890478", "13583140 156 16877929555913344648", "13764800 53 18339084894533596018", "14614273 12 18116419517664215639", "14787075 74 18200035174397778809", "14817 1 12297058308748209023", "15295992 7 17917993923065044120", "15309172 13 18334577914698456461", "15490181 8 18340482266443942254", "15534591 1 18059861653138223617", "15775835 57 18059856116957333009", "16945 1 18409727322649008950", "18186145 218 18342177722280015964", "18219364 16 18187640280485193932", "20510252 161 18049155872054645930", "21061003 4 17469045466770028451", "21339142 149 18059564845307607742", "21501502 16 18410011074243567386", "21524375 3 18343866597577839028", "22802520 49 18058184962831521820", "2334 1 18050001400744036476", "23402539 116 18271793674759382149", "23419403 2 15365308594857985289", "23559900 14 18343867741331700932", "25 1 18338520733789676790", "2748010 2 17831851361784439420", "305870 269 18265332802890715552", "350125 39 18263650730799899210", "353137 74 18266724943419716671", "4340502 62 18339938047612636265", "5706482 22 18412537708755651722", "6992083 37 18113893892769847020", "7364860 26 18127131866512424486", "74978 22 18336260241136478540", "81228 2 17829613103812948770", "8272917 22 18052262795836498825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 3234, 10, -1 }, { 502, 10, -2 }, { 286, 10, -2 }, { 106, 10, -2 }, { 361, 10, -2 }, { 105, 10, -2 }, { 19, 10, -2 }, { -242, 10, -2 }, { -52, 10, -2 }, { -51, 10, -2 }, { -48, 10, -2 }, { -79, 10, -2 }, { -13, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 675684, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1878, 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 "2010.07.16" }, value ivec { 1, 3, 5, 4, 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 { "11", "1 -0.68", "17 0.1", "18 0.1", "2 -0.19", "3 -0.19", "36 0.4", "4 -0.19", "5 0.38", "6 0.09", "7 0.09", "8 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 { 24, 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 { "5", "1 1 acceptor", "1 1 donor", "3 12 15 16 hydrophobe", "6 2 3 4 5 7 9 rings", "7 2 3 4 6 8 10 11 rings" } } }, count { heavy-atom 16, atom-chiral 6, atom-chiral-def 6, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }