PC-Compounds ::= { { id { id cid 2734517 }, 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 }, element { n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8 }, aid2 { 4, 21, 22, 3, 4, 9, 10, 5, 11, 12, 7, 13, 6, 14, 15, 8, 16, 17, 18, 19, 20, 23, 24, 25 }, 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 } }, stereo { tetrahedral { center 4, above 1, top 7, bottom 2, below 13, parity counterclockwise, 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 }, conformers { { x { { -33403, 10, -4 }, { -8942, 10, -4 }, { 3077, 10, -4 }, { -22393, 10, -4 }, { 16252, 10, -4 }, { 2859, 10, -3 }, { -24913, 10, -4 }, { 41733, 10, -4 }, { -8971, 10, -4 }, { -7693, 10, -4 }, { 3031, 10, -4 }, { 2478, 10, -4 }, { -22208, 10, -4 }, { 1616, 10, -3 }, { 17049, 10, -4 }, { 28516, 10, -4 }, { 28085, 10, -4 }, { -34932, 10, -4 }, { -17835, 10, -4 }, { -24183, 10, -4 }, { -33843, 10, -4 }, { -31566, 10, -4 }, { 42334, 10, -4 }, { 50179, 10, -4 }, { 42755, 10, -4 } }, y { { -9086, 10, -4 }, { -5767, 10, -4 }, { 2708, 10, -4 }, { -11, 10, -3 }, { -3713, 10, -4 }, { 447, 10, -3 }, { 13702, 10, -4 }, { -2204, 10, -4 }, { -6679, 10, -4 }, { -15924, 10, -4 }, { 3867, 10, -4 }, { 12731, 10, -4 }, { 829, 10, -4 }, { -5094, 10, -4 }, { -1371, 10, -3 }, { 624, 10, -3 }, { 14302, 10, -4 }, { 173, 10, -2 }, { 21121, 10, -4 }, { 13534, 10, -4 }, { -10187, 10, -4 }, { -18382, 10, -4 }, { -3829, 10, -4 }, { 4082, 10, -4 }, { -11891, 10, -4 } }, z { { 308, 10, -4 }, { 1649, 10, -4 }, { -2716, 10, -4 }, { -3208, 10, -4 }, { 171, 10, -3 }, { -2162, 10, -4 }, { 2833, 10, -4 }, { 1586, 10, -4 }, { 12591, 10, -4 }, { -2335, 10, -4 }, { -13619, 10, -4 }, { 1655, 10, -4 }, { -14127, 10, -4 }, { 12594, 10, -4 }, { -2739, 10, -4 }, { -12984, 10, -4 }, { 2665, 10, -4 }, { 213, 10, -4 }, { -984, 10, -4 }, { 13765, 10, -4 }, { 10434, 10, -4 }, { -345, 10, -3 }, { 12394, 10, -4 }, { -1399, 10, -4 }, { -3407, 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 "0029B9B500000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { -49271, 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 { 20297, 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 { "11062470 55 10231758894269154734", "12932764 1 17132103641604952046", "14325111 11 18411138022027049446", "14390081 3 18343017783207039304", "190213 19 18261108578148507238", "23402539 116 18343574158103438575", "3248919 1 17676497146006059346", "5460574 1 10015867582578579998" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 15966, 10, -2 }, { 689, 10, -2 }, { 103, 10, -2 }, { 66, 10, -2 }, { 392, 10, -2 }, { 19, 10, -2 }, { 0, 10, 0 }, { -16, 10, -2 }, { 26, 10, -2 }, { -79, 10, -2 }, { 7, 10, -2 }, { 1, 10, -2 }, { 2, 10, -2 }, { -17, 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 { 27683, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 106, 10, 0 } } } } }, 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 { 3, 30, 14, 10, 29, 13, 25, 20, 21, 7, 18, 28, 22, 9, 4, 27, 15, 26, 23, 11, 24, 5, 19, 17, 8, 1, 12, 16, 2, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "4", "1 -0.99", "21 0.36", "22 0.36", "4 0.27" } }, { 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 { 4, 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 { "4", "1 1 cation", "1 1 donor", "1 8 hydrophobe", "4 2 3 5 6 hydrophobe" } } }, count { heavy-atom 8, 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 } } }