PC-Compounds ::= { { id { id cid 423965 }, 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 }, element { o, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15 }, aid2 { 7, 3, 4, 21, 7, 8, 16, 5, 17, 18, 6, 19, 20, 10, 22, 23, 9, 24, 25, 26, 11, 12, 27, 28, 29, 13, 30, 14, 31, 15, 32, 15, 33, 34 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 7, bottom 8, 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, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34 }, conformers { { x { { -4474, 10, -4 }, { 16281, 10, -4 }, { 2135, 10, -4 }, { 18905, 10, -4 }, { 33627, 10, -4 }, { 3642, 10, -3 }, { -5823, 10, -4 }, { -39, 10, -4 }, { -15675, 10, -4 }, { 51051, 10, -4 }, { -21996, 10, -4 }, { -18063, 10, -4 }, { -31214, 10, -4 }, { -2728, 10, -3 }, { -33856, 10, -4 }, { -52, 10, -3 }, { 15938, 10, -4 }, { 13248, 10, -4 }, { 39722, 10, -4 }, { 36804, 10, -4 }, { 19277, 10, -4 }, { 30192, 10, -4 }, { 33745, 10, -4 }, { -10617, 10, -4 }, { 5753, 10, -4 }, { 2862, 10, -4 }, { 57555, 10, -4 }, { 5284, 10, -3 }, { 53926, 10, -4 }, { -20507, 10, -4 }, { -12973, 10, -4 }, { -36407, 10, -4 }, { -29331, 10, -4 }, { -41047, 10, -4 } }, y { { 14151, 10, -4 }, { 15262, 10, -4 }, { 18298, 10, -4 }, { 1168, 10, -4 }, { -2167, 10, -4 }, { -17197, 10, -4 }, { 11261, 10, -4 }, { 33354, 10, -4 }, { 68, 10, -3 }, { -20265, 10, -4 }, { 1533, 10, -4 }, { -9514, 10, -4 }, { -835, 10, -3 }, { -19398, 10, -4 }, { -18816, 10, -4 }, { 14935, 10, -4 }, { -2564, 10, -4 }, { -4529, 10, -4 }, { 3015, 10, -4 }, { 1597, 10, -4 }, { 18856, 10, -4 }, { -225, 10, -2 }, { -20995, 10, -4 }, { 35775, 10, -4 }, { 38557, 10, -4 }, { 37441, 10, -4 }, { -15336, 10, -4 }, { -31047, 10, -4 }, { -1689, 10, -3 }, { 9728, 10, -4 }, { -10122, 10, -4 }, { -785, 10, -3 }, { -27554, 10, -4 }, { -26502, 10, -4 } }, z { { -17968, 10, -4 }, { 2629, 10, -4 }, { 4858, 10, -4 }, { 3571, 10, -4 }, { 1398, 10, -4 }, { 2122, 10, -4 }, { -6082, 10, -4 }, { 4103, 10, -4 }, { -2367, 10, -4 }, { -676, 10, -4 }, { 9826, 10, -4 }, { -11296, 10, -4 }, { 1328, 10, -3 }, { -7843, 10, -4 }, { 4445, 10, -4 }, { 149, 10, -2 }, { 13454, 10, -4 }, { -3883, 10, -4 }, { 8911, 10, -4 }, { -8413, 10, -4 }, { -643, 10, -3 }, { -5177, 10, -4 }, { 12048, 10, -4 }, { 5624, 10, -4 }, { 11809, 10, -4 }, { -5646, 10, -4 }, { 6619, 10, -4 }, { -85, 10, -4 }, { -10685, 10, -4 }, { 16765, 10, -4 }, { -20867, 10, -4 }, { 22807, 10, -4 }, { -14717, 10, -4 }, { 7126, 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 "0006781D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 253798, 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 { 25371, 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 { "10618630 7 18408324380472411474", "11137873 295 18262226815892008487", "11357001 24 18267869367699926440", "12006461 19 18339081595946237986", "12553582 1 18413109476609474886", "13533116 47 18122911099578352267", "14251731 5 18410293622904079834", "14251764 30 16806470104996590755", "15061688 2 11383838125529384491", "15375462 189 18269283515799568364", "1813 80 18189918498642574198", "19765921 60 10087652468021515623", "19766037 51 18187090563378797922", "20291156 8 18411420613785155330", "20645477 70 17975112538542377999", "20711985 344 17532348934000855653", "20871998 22 18339076094314651800", "21061003 4 18272364269976077538", "21665056 4 17545595656971480324", "22445834 79 18055639674875108977", "2255824 54 17834960045875545360", "23382010 3 11819279996221094844", "27216 239 10447344558680347262", "4072396 5 17201938114302321863", "4416823 128 18409166619148236162", "7097593 13 18057611060511113609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29784, 10, -2 }, { 723, 10, -2 }, { 302, 10, -2 }, { 117, 10, -2 }, { 875, 10, -2 }, { 177, 10, -2 }, { -22, 10, -2 }, { -789, 10, -2 }, { 119, 10, -2 }, { 46, 10, -2 }, { 6, 10, -2 }, { -89, 10, -2 }, { 4, 10, -2 }, { 2, 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 { 596469, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1764, 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, 172, 102, 21, 112, 88, 220, 167, 71, 23, 204, 120, 52, 149, 217, 205, 82, 182, 209, 44, 31, 214, 196, 201, 184, 30, 128, 68, 85, 5, 215, 190, 121, 76, 36, 137, 113, 39, 64, 79, 94, 219, 197, 58, 75, 34, 108, 162, 15, 158, 26, 37, 61, 97, 110, 191, 103, 161, 40, 200, 78, 32, 181, 17, 115, 89, 14, 152, 208, 3, 125, 90, 198, 185, 163, 183, 63, 38, 127, 179, 114, 134, 164, 73, 213, 106, 100, 189, 66, 47, 57, 96, 218, 6, 56, 142, 141, 194, 175, 119, 83, 87, 170, 126, 166, 65, 67, 7, 72, 54, 212, 154, 145, 177, 9, 135, 104, 93, 138, 92, 131, 140, 148, 109, 139, 159, 174, 132, 98, 133, 29, 143, 155, 49, 86, 74, 16, 45, 46, 203, 42, 95, 10, 8, 13, 176, 210, 117, 116, 111, 130, 105, 192, 118, 216, 156, 22, 11, 169, 178, 99, 59, 151, 165, 33, 195, 60, 41, 153, 19, 146, 160, 188, 43, 101, 147, 81, 20, 202, 24, 129, 180, 199, 207, 107, 51, 187, 69, 173, 124, 186, 206, 123, 150, 53, 70, 91, 84, 50, 27, 80, 12, 77, 28, 35, 122, 4, 136, 144, 211, 25, 157, 171, 18, 48, 2, 168, 62, 193, 55 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.57", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "2 -0.9", "21 0.36", "3 0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.27", "7 0.42", "9 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 { 6, 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 { "5", "1 1 acceptor", "1 10 hydrophobe", "1 2 cation", "1 2 donor", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 15, 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 } } }