PC-Compounds ::= { { id { id cid 60825 }, 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 }, element { s, o, o, o, n, n, n, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 14, 14 }, aid2 { 9, 10, 8, 10, 11, 24, 13, 8, 12, 13, 13, 15, 15, 25, 26, 9, 16, 17, 18, 11, 19, 20, 21, 14, 22, 15, 23 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 8, above 2, top 9, bottom 5, below 16, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 1, top 2, bottom 11, below 19, 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 }, conformers { { x { { -31049, 10, -4 }, { -15844, 10, -4 }, { -34197, 10, -4 }, { 15655, 10, -4 }, { 5818, 10, -4 }, { 29565, 10, -4 }, { 43762, 10, -4 }, { -7575, 10, -4 }, { -1338, 10, -3 }, { -29513, 10, -4 }, { -38265, 10, -4 }, { 7451, 10, -4 }, { 1694, 10, -3 }, { 19504, 10, -4 }, { 31128, 10, -4 }, { -7605, 10, -4 }, { -11695, 10, -4 }, { -9424, 10, -4 }, { -32263, 10, -4 }, { -37086, 10, -4 }, { -4886, 10, -3 }, { -1347, 10, -4 }, { 21014, 10, -4 }, { -24819, 10, -4 }, { 45301, 10, -4 }, { 51982, 10, -4 } }, y { { -12086, 10, -4 }, { 204, 10, -3 }, { 18189, 10, -4 }, { -23556, 10, -4 }, { -2866, 10, -4 }, { -5831, 10, -4 }, { 12376, 10, -4 }, { -7937, 10, -4 }, { -11114, 10, -4 }, { -2048, 10, -4 }, { 10329, 10, -4 }, { 10664, 10, -4 }, { -11418, 10, -4 }, { 16231, 10, -4 }, { 7025, 10, -4 }, { -16854, 10, -4 }, { -3028, 10, -4 }, { -2041, 10, -3 }, { -8142, 10, -4 }, { 16448, 10, -4 }, { 7822, 10, -4 }, { 1692, 10, -3 }, { 26825, 10, -4 }, { 20423, 10, -4 }, { 2231, 10, -3 }, { 6467, 10, -4 } }, z { { -8358, 10, -4 }, { 8145, 10, -4 }, { -5143, 10, -4 }, { 3684, 10, -4 }, { 1062, 10, -4 }, { 947, 10, -4 }, { -1846, 10, -4 }, { 2047, 10, -4 }, { -11652, 10, -4 }, { 6657, 10, -4 }, { 5942, 10, -4 }, { -812, 10, -4 }, { 1989, 10, -4 }, { -1826, 10, -4 }, { -836, 10, -4 }, { 8466, 10, -4 }, { -18839, 10, -4 }, { -15834, 10, -4 }, { 15329, 10, -4 }, { 14946, 10, -4 }, { 4824, 10, -4 }, { -1741, 10, -4 }, { -3411, 10, -4 }, { -3881, 10, -4 }, { -3228, 10, -4 }, { -1225, 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 "0000ED9900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 403362, 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 { 40646, 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 { "10608611 8 18334013865518445369", "10922523 26 18334577889192448973", "10980938 120 18409449163418614922", "11471102 20 18407757023676692756", "12346645 44 18409447028920076018", "12932764 1 17989202685446761995", "14144814 61 18411135852952578947", "14897335 6 18341892987227922619", "15219456 202 18186801331564420173", "15442244 35 18122906430146353035", "15775835 57 18342744022207831033", "16752209 62 17417232334653090279", "16945 1 18335137634873387954", "18186145 218 18059582437662678200", "200 152 18268984448948218855", "201361 129 18409168792259146274", "20279233 1 16081360869538543555", "20645464 45 16950281832173730643", "20645476 183 18202561800315361959", "20645477 70 18342460279235479623", "21501502 16 18409439272240924463", "23402539 116 15841280284909788312", "23402655 69 18413106147846316189", "23559900 14 17275107254391873680", "23598291 2 18271235032843197159", "25 1 18334013899877975906", "2748010 2 16972797317348831862", "305870 269 18408322181043064986", "528886 8 18337389447956960794", "53748568 43 18272368702171642422", "63268167 104 18412547591385683673", "7364860 26 18271530780217713254", "77492 1 18202280320584689159", "7832392 63 18413388709296719825" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27999, 10, -2 }, { 7, 10, 0 }, { 191, 10, -2 }, { 87, 10, -2 }, { 64, 10, -2 }, { 16, 10, -2 }, { 9, 10, -2 }, { -254, 10, -2 }, { 19, 10, -2 }, { -2, 10, -2 }, { 11, 10, -2 }, { -55, 10, -2 }, { 12, 10, -2 }, { -64, 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 { 572714, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1635, 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, 10, 5, 11, 9, 4, 6, 2, 3, 7, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.46", "10 0.51", "11 0.28", "12 -0.04", "13 0.84", "14 -0.14", "15 0.49", "2 -0.56", "22 0.15", "23 0.15", "24 0.4", "25 0.4", "26 0.4", "3 -0.68", "4 -0.57", "5 -0.47", "6 -0.66", "7 -0.85", "8 0.58", "9 0.23" } }, { 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 { 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "1 7 donor", "5 1 2 8 9 10 rings", "6 5 6 12 13 14 15 rings" } } }, count { heavy-atom 15, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }