PC-Compound ::= { id { id cid 6180 }, 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 { s, o, o, o, n, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 11, 12, 12, 12 }, aid2 { 8, 12, 9, 25, 9, 10, 6, 10, 18, 7, 9, 13, 8, 14, 15, 16, 17, 11, 19, 20, 21, 22, 23, 24 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 5, top 7, bottom 9, below 13, 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 }, conformers { { x { { -32162, 10, -4 }, { 5349, 10, -4 }, { -3332, 10, -4 }, { 25791, 10, -4 }, { 12684, 10, -4 }, { 5247, 10, -4 }, { -7361, 10, -4 }, { -17609, 10, -4 }, { 2119, 10, -4 }, { 22366, 10, -4 }, { 28401, 10, -4 }, { -41493, 10, -4 }, { 11776, 10, -4 }, { -12033, 10, -4 }, { -4426, 10, -4 }, { -20898, 10, -4 }, { -13228, 10, -4 }, { 10531, 10, -4 }, { 37381, 10, -4 }, { 21154, 10, -4 }, { 31177, 10, -4 }, { -35861, 10, -4 }, { -43704, 10, -4 }, { -50944, 10, -4 }, { 294, 10, -3 } }, y { { -12157, 10, -4 }, { 21282, 10, -4 }, { 28867, 10, -4 }, { -13159, 10, -4 }, { -212, 10, -3 }, { 6233, 10, -4 }, { -932, 10, -4 }, { -376, 10, -3 }, { 19916, 10, -4 }, { -11144, 10, -4 }, { -18764, 10, -4 }, { -14263, 10, -4 }, { 816, 10, -3 }, { 5281, 10, -4 }, { -10359, 10, -4 }, { 557, 10, -3 }, { -10171, 10, -4 }, { -1449, 10, -4 }, { -24013, 10, -4 }, { -26047, 10, -4 }, { -11912, 10, -4 }, { -20396, 10, -4 }, { -4544, 10, -4 }, { -193, 10, -2 }, { 30136, 10, -4 } }, z { { 6148, 10, -4 }, { -13751, 10, -4 }, { 5702, 10, -4 }, { 11894, 10, -4 }, { -3871, 10, -4 }, { 5208, 10, -4 }, { 10239, 10, -4 }, { -77, 10, -3 }, { -665, 10, -4 }, { 273, 10, -4 }, { -11221, 10, -4 }, { -9185, 10, -4 }, { 1382, 10, -3 }, { 17998, 10, -4 }, { 15045, 10, -4 }, { -5449, 10, -4 }, { -8485, 10, -4 }, { -1378, 10, -3 }, { -7849, 10, -4 }, { -14961, 10, -4 }, { -19282, 10, -4 }, { -16268, 10, -4 }, { -13671, 10, -4 }, { -6987, 10, -4 }, { -17217, 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 "0000182400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 1774, 10, -2 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30507, 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 { "1 1 17832426771032129101", "11322862 65 17476658476669462807", "15477762 27 18269271425546004815", "18410436 195 18410004451203179673", "20339313 130 18339369651234715779", "20361792 2 18410865343059296323", "20645477 70 18266738176900257935", "20653085 51 12901842579119372266", "20671657 53 18335131003881986347", "20708731 107 18191874633039451631", "20711985 344 18121506756107753395", "20871998 184 17760675584319225904", "20871998 22 18342458127488337242", "22112679 90 17984456037778168577", "23419403 2 17902468797322107396", "23557571 272 18338227168480112386", "23598291 2 18200610180219021731", "3086196 2 18119508961155962578", "449060 23 18272099248782318090", "58734985 102 18335995254053699844", "7364860 26 18125722533039238841", "81228 2 18192434060792655937", "81539 233 17900819658502381684" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22821, 10, -2 }, { 534, 10, -2 }, { 27, 10, -1 }, { 118, 10, -2 }, { 496, 10, -2 }, { 198, 10, -2 }, { 9, 10, -2 }, { -523, 10, -2 }, { 1, 10, 0 }, { -118, 10, -2 }, { 46, 10, -2 }, { -12, 10, -2 }, { -12, 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 { 415793, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 147, 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 { 1, 139, 9, 64, 132, 135, 137, 63, 140, 52, 94, 93, 20, 67, 141, 112, 143, 8, 142, 69, 81, 107, 114, 47, 136, 61, 96, 23, 84, 13, 127, 119, 15, 126, 124, 83, 103, 110, 109, 77, 125, 97, 131, 98, 62, 26, 37, 16, 108, 118, 42, 129, 10, 36, 111, 113, 43, 117, 130, 122, 32, 6, 85, 138, 71, 40, 116, 104, 12, 53, 34, 76, 120, 50, 30, 121, 86, 39, 33, 82, 100, 38, 75, 105, 28, 95, 49, 27, 115, 90, 21, 106, 128, 45, 54, 41, 65, 91, 123, 17, 134, 57, 14, 44, 88, 73, 46, 72, 29, 24, 35, 101, 89, 55, 59, 66, 31, 79, 56, 25, 51, 68, 18, 87, 80, 3, 48, 102, 5, 99, 11, 22, 74, 7, 92, 70, 19, 4, 2, 78, 60, 133, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "13", "1 -0.46", "10 0.57", "11 0.06", "12 0.23", "18 0.37", "2 -0.65", "25 0.5", "3 -0.57", "4 -0.57", "5 -0.73", "6 0.36", "8 0.23", "9 0.66" } }, { 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 "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 2 3 9 anion" } } }, count { heavy-atom 12, 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 } }