PC-Compounds ::= { { id { id cid 16757738 }, 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 }, element { o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 18, 18, 18 }, aid2 { 14, 15, 11, 27, 13, 28, 15, 29, 16, 30, 17, 10, 12, 17, 26, 10, 17, 18, 12, 13, 19, 15, 20, 14, 21, 16, 22, 23, 24, 25, 31, 32, 33 }, order { single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 2, top 12, bottom 13, below 19, parity any, type tetrahedral }, tetrahedral { center 12, above 8, top 11, bottom 15, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 14, below 21, parity any, type tetrahedral }, tetrahedral { center 14, above 1, top 13, bottom 16, below 22, parity any, type tetrahedral }, tetrahedral { center 15, above 1, top 12, bottom 4, below 23, 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, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -22491, 10, -4 }, { -5854, 10, -4 }, { -33821, 10, -4 }, { -1445, 10, -4 }, { -38456, 10, -4 }, { 21425, 10, -4 }, { 45508, 10, -4 }, { 10714, 10, -4 }, { 34145, 10, -4 }, { 34241, 10, -4 }, { -11066, 10, -4 }, { -2498, 10, -4 }, { -2562, 10, -3 }, { -31016, 10, -4 }, { -8991, 10, -4 }, { -33639, 10, -4 }, { 22057, 10, -4 }, { 46808, 10, -4 }, { -10455, 10, -4 }, { -1285, 10, -4 }, { -26201, 10, -4 }, { -40659, 10, -4 }, { -857, 10, -3 }, { -41195, 10, -4 }, { -24591, 10, -4 }, { 11351, 10, -4 }, { -6452, 10, -4 }, { -42892, 10, -4 }, { -2873, 10, -4 }, { -4012, 10, -3 }, { 51232, 10, -4 }, { 45378, 10, -4 }, { 53531, 10, -4 } }, y { { 13086, 10, -4 }, { -24465, 10, -4 }, { -2152, 10, -3 }, { 22957, 10, -4 }, { 16031, 10, -4 }, { 8884, 10, -4 }, { -7792, 10, -4 }, { -2344, 10, -4 }, { 72, 10, -3 }, { -6619, 10, -4 }, { -13153, 10, -4 }, { -962, 10, -4 }, { -10975, 10, -4 }, { 2458, 10, -4 }, { 12145, 10, -4 }, { 3104, 10, -4 }, { 2839, 10, -4 }, { 5607, 10, -4 }, { -15538, 10, -4 }, { -615, 10, -4 }, { -11271, 10, -4 }, { 4283, 10, -4 }, { 13145, 10, -4 }, { -4232, 10, -4 }, { 1323, 10, -4 }, { -6429, 10, -4 }, { -22662, 10, -4 }, { -19871, 10, -4 }, { 30655, 10, -4 }, { 16199, 10, -4 }, { 12598, 10, -4 }, { 10785, 10, -4 }, { -2875, 10, -4 } }, z { { -544, 10, -3 }, { -8972, 10, -4 }, { -1202, 10, -4 }, { -6426, 10, -4 }, { 17096, 10, -4 }, { -16702, 10, -4 }, { 18787, 10, -4 }, { 262, 10, -4 }, { 868, 10, -4 }, { 13849, 10, -4 }, { -1956, 10, -4 }, { -5505, 10, -4 }, { -6123, 10, -4 }, { -1145, 10, -4 }, { -915, 10, -4 }, { 13913, 10, -4 }, { -5947, 10, -4 }, { -4442, 10, -4 }, { 8725, 10, -4 }, { -1642, 10, -3 }, { -1708, 10, -3 }, { -606, 10, -3 }, { 9991, 10, -4 }, { 16897, 10, -4 }, { 19789, 10, -4 }, { 9517, 10, -4 }, { -18508, 10, -4 }, { -4294, 10, -4 }, { -663, 10, -4 }, { 26675, 10, -4 }, { 2717, 10, -4 }, { -13963, 10, -4 }, { -6043, 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 "00FFB3EA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 409521, 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 { 6096, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11132069 177 18341052934653671341", "12633257 1 18201993314138507768", "14178342 30 18201445770148413127", "15209294 21 17917437475718553721", "15309172 13 18411146831099932111", "15375462 189 18114187466416222564", "15375462 478 17749114361186913853", "15669948 3 18339356482901948686", "16945 1 18340779160833059821", "18186145 218 17703797963889156292", "19026448 4 16200439065141959661", "200 152 17531238487111725359", "20645477 56 16630254649283225331", "20645477 70 16950826069039526658", "212916 134 17988926617907665297", "21339142 149 17417806258184168151", "22112679 90 18336829787547691564", "23402539 116 18130782425758696271", "23419403 2 17340644821354289949", "23463225 33 18261109677470400078", "23557571 272 17560813163771043983", "23559900 14 17917159308267444990", "23598291 2 18114759242522137228", "2748010 2 17832437393034774877", "2838139 119 15338280005003205425", "474 4 13829837072322173034", "5104073 3 18411698811928380786", "58807428 26 18339364058960852371", "77492 1 18113338630527940374", "90316 7 18335413552168095236" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 3144, 10, -1 }, { 813, 10, -2 }, { 192, 10, -2 }, { 137, 10, -2 }, { 677, 10, -2 }, { 36, 10, -2 }, { -57, 10, -2 }, { -9, 10, -2 }, { -33, 10, -1 }, { -165, 10, -2 }, { 29, 10, -2 }, { 57, 10, -2 }, { -12, 10, -2 }, { -143, 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 { 626365, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1825, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 115, 102, 18, 1, 114, 98, 110, 89, 71, 59, 13, 111, 119, 80, 53, 117, 57, 69, 118, 5, 25, 72, 49, 84, 70, 65, 51, 81, 45, 31, 8, 19, 39, 78, 14, 64, 50, 52, 76, 73, 55, 75, 97, 100, 113, 48, 44, 106, 109, 104, 20, 12, 35, 63, 38, 46, 9, 7, 88, 91, 93, 103, 16, 61, 120, 86, 58, 17, 40, 95, 77, 60, 99, 33, 34, 27, 108, 32, 4, 92, 85, 83, 79, 30, 87, 56, 42, 43, 112, 107, 11, 21, 41, 28, 54, 67, 101, 26, 82, 105, 15, 37, 68, 94, 10, 29, 90, 23, 6, 62, 36, 22, 3, 66, 116, 96, 74, 47, 24 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 -0.02", "11 0.28", "12 0.3", "13 0.28", "14 0.28", "15 0.56", "16 0.28", "17 0.69", "18 0.3", "2 -0.68", "26 0.37", "27 0.4", "28 0.4", "29 0.4", "3 -0.68", "30 0.4", "4 -0.68", "5 -0.68", "6 -0.57", "7 -0.16", "8 -0.73", "9 -0.18" } }, { 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 { 62, 10, -1 } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 8 donor", "6 1 11 12 13 14 15 rings" } } }, count { heavy-atom 18, atom-chiral 5, atom-chiral-def 2, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }