PC-Compounds ::= { { id { id cid 51382054 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 10, 10, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 9, 32, 9, 4, 6, 8, 9, 5, 13, 14, 7, 15, 16, 10, 17, 18, 11, 12, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31 }, 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 } }, stereo { tetrahedral { center 3, above 4, top 6, bottom 8, below 9, 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 }, conformers { { x { { 1346, 10, -3 }, { 19327, 10, -4 }, { 12385, 10, -4 }, { -2429, 10, -4 }, { -12785, 10, -4 }, { 15742, 10, -4 }, { -27508, 10, -4 }, { 21672, 10, -4 }, { 15429, 10, -4 }, { 13401, 10, -4 }, { -31513, 10, -4 }, { -37183, 10, -4 }, { -411, 10, -3 }, { -4218, 10, -4 }, { -10953, 10, -4 }, { -11455, 10, -4 }, { 10148, 10, -4 }, { 26317, 10, -4 }, { -28586, 10, -4 }, { 19819, 10, -4 }, { 32213, 10, -4 }, { 20212, 10, -4 }, { 2903, 10, -4 }, { 19537, 10, -4 }, { 16095, 10, -4 }, { -29818, 10, -4 }, { -25863, 10, -4 }, { -42125, 10, -4 }, { -36771, 10, -4 }, { -47488, 10, -4 }, { -34704, 10, -4 }, { 15498, 10, -4 } }, y { { -22654, 10, -4 }, { -11786, 10, -4 }, { 1683, 10, -4 }, { 1874, 10, -4 }, { 1649, 10, -4 }, { 13656, 10, -4 }, { 2532, 10, -4 }, { 2213, 10, -4 }, { -11346, 10, -4 }, { 2758, 10, -3 }, { -903, 10, -3 }, { 3628, 10, -4 }, { -6822, 10, -4 }, { 10687, 10, -4 }, { 1009, 10, -3 }, { -7456, 10, -4 }, { 12799, 10, -4 }, { 13023, 10, -4 }, { 11782, 10, -4 }, { 11086, 10, -4 }, { 2255, 10, -4 }, { -6509, 10, -4 }, { 29162, 10, -4 }, { 29407, 10, -4 }, { 35144, 10, -4 }, { -1869, 10, -3 }, { -8874, 10, -4 }, { -8402, 10, -4 }, { -5342, 10, -4 }, { 4877, 10, -4 }, { 12259, 10, -4 }, { -30725, 10, -4 } }, z { { 2836, 10, -4 }, { -1603, 10, -3 }, { 3247, 10, -4 }, { 7978, 10, -4 }, { -3387, 10, -4 }, { -6156, 10, -4 }, { 1131, 10, -4 }, { 15561, 10, -4 }, { -4413, 10, -4 }, { -407, 10, -4 }, { 10293, 10, -4 }, { -10655, 10, -4 }, { 14446, 10, -4 }, { 14259, 10, -4 }, { -10125, 10, -4 }, { -9359, 10, -4 }, { -15553, 10, -4 }, { -9082, 10, -4 }, { 6957, 10, -4 }, { 21696, 10, -4 }, { 12559, 10, -4 }, { 22037, 10, -4 }, { 2209, 10, -4 }, { 8454, 10, -4 }, { -7856, 10, -4 }, { 542, 10, -3 }, { 1966, 10, -3 }, { 12937, 10, -4 }, { -16924, 10, -4 }, { -7168, 10, -4 }, { -16921, 10, -4 }, { -2353, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "0310072600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 212076, 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 { 35591, 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 { "10219947 1 18339347630910944096", "107287 299 18194134120770834721", "12326174 3 18259984885786465088", "12725867 57 18265886974052166772", "12932741 1 18113902667382393869", "12932764 1 17530689814220335921", "14648413 74 18334576841368277497", "16945 1 18411138047622825441", "20201158 50 18334850602525423067", "20279233 1 18334007285913254731", "20339313 130 18199767880696275605", "20645477 70 18343864416409822759", "20653091 64 18200888278881829090", "20708731 107 18269853019598692444", "20711985 344 17621330034713714854", "21524375 3 17613163279013165732", "230 275 18343580767504192929", "23552423 10 18342179955689337945", "3248919 1 18412823599396605617", "6049 1 18114192934262823393", "8030462 33 17561088020667433409", "81228 2 17691409607412648544" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23522, 10, -2 }, { 497, 10, -2 }, { 204, 10, -2 }, { 129, 10, -2 }, { 576, 10, -2 }, { 54, 10, -2 }, { 0, 10, 0 }, { 7, 10, -2 }, { 21, 10, -2 }, { -17, 10, -1 }, { 22, 10, -2 }, { -26, 10, -2 }, { -25, 10, -2 }, { 63, 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 { 438185, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1485, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 26, 5, 24, 18, 17, 25, 16, 6, 9, 19, 3, 10, 22, 7, 20, 21, 8, 15, 2, 11, 12, 14, 4, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "5", "1 -0.65", "2 -0.57", "3 0.06", "32 0.5", "9 0.66" } }, { 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 acceptor", "1 10 hydrophobe", "1 2 acceptor", "1 8 hydrophobe", "3 1 2 9 anion", "3 7 11 12 hydrophobe", "5 3 4 5 6 7 hydrophobe" } } }, count { heavy-atom 12, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }