PC-Compounds ::= { { id { id cid 38988758 }, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 6, 33, 3, 4, 6, 12, 5, 13, 14, 8, 15, 16, 7, 17, 18, 19, 20, 9, 21, 22, 10, 23, 24, 11, 25, 26, 27, 28, 29, 30, 31, 32 }, 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, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 6, bottom 4, below 12, 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 { { 8861, 10, -4 }, { 1257, 10, -3 }, { -2101, 10, -4 }, { 18257, 10, -4 }, { -12071, 10, -4 }, { 14237, 10, -4 }, { -26258, 10, -4 }, { 33538, 10, -4 }, { -35766, 10, -4 }, { 38548, 10, -4 }, { -49815, 10, -4 }, { 18244, 10, -4 }, { -5538, 10, -4 }, { -2394, 10, -4 }, { 14453, 10, -4 }, { 14431, 10, -4 }, { -12379, 10, -4 }, { -8656, 10, -4 }, { 24855, 10, -4 }, { 9322, 10, -4 }, { -29897, 10, -4 }, { -26097, 10, -4 }, { 37767, 10, -4 }, { 37419, 10, -4 }, { -36126, 10, -4 }, { -32065, 10, -4 }, { 34901, 10, -4 }, { 35158, 10, -4 }, { 49489, 10, -4 }, { -49845, 10, -4 }, { -53943, 10, -4 }, { -56447, 10, -4 }, { 10315, 10, -4 } }, y { { -29161, 10, -4 }, { -6182, 10, -4 }, { -484, 10, -3 }, { 7513, 10, -4 }, { 68, 10, -4 }, { -16478, 10, -4 }, { 1916, 10, -4 }, { 8752, 10, -4 }, { 6816, 10, -4 }, { 2262, 10, -3 }, { 8977, 10, -4 }, { -9742, 10, -4 }, { -1452, 10, -3 }, { 2047, 10, -4 }, { 10066, 10, -4 }, { 15238, 10, -4 }, { -7068, 10, -4 }, { 9629, 10, -4 }, { -17921, 10, -4 }, { -13086, 10, -4 }, { -7592, 10, -4 }, { 9129, 10, -4 }, { 1522, 10, -4 }, { 6141, 10, -4 }, { -483, 10, -4 }, { 16233, 10, -4 }, { 30113, 10, -4 }, { 2544, 10, -3 }, { 22869, 10, -4 }, { 16483, 10, -4 }, { -329, 10, -4 }, { 12465, 10, -4 }, { -35062, 10, -4 } }, z { { -2798, 10, -4 }, { 5061, 10, -4 }, { 9717, 10, -4 }, { 601, 10, -4 }, { -86, 10, -3 }, { -6273, 10, -4 }, { 4566, 10, -4 }, { 509, 10, -4 }, { -6363, 10, -4 }, { -3196, 10, -4 }, { -964, 10, -4 }, { 13762, 10, -4 }, { 13579, 10, -4 }, { 18264, 10, -4 }, { -9371, 10, -4 }, { 7406, 10, -4 }, { -9174, 10, -4 }, { -4986, 10, -4 }, { -8516, 10, -4 }, { -15452, 10, -4 }, { 8642, 10, -4 }, { 12825, 10, -4 }, { -6554, 10, -4 }, { 10426, 10, -4 }, { -14534, 10, -4 }, { -10581, 10, -4 }, { 39, 10, -2 }, { -13214, 10, -4 }, { -3097, 10, -4 }, { 7005, 10, -4 }, { 3061, 10, -4 }, { -8941, 10, -4 }, { -10388, 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 "0252EBD600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 52992, 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 { "11031198 65 18341895190509267657", "12119455 92 18334568075382029500", "122479 349 17969786474194935768", "12616999 72 18130781253110979663", "12824470 246 11958914610200452292", "14123255 52 18339921618550715628", "14251717 144 18343019943660011230", "14415576 193 18409449167581960300", "170605 34 18260827085791525969", "17834072 32 18264774444347498372", "18342897 55 18412537743057374397", "19786989 88 18336253570688154207", "20645477 70 18200875050852380743", "20671657 53 17839467682788050670", "20820808 20 18342738520212131474", "21499 59 18411979199703429893", "21524375 3 18334852865952199552", "23402539 116 18201150061818927660", "23402655 69 18272647922844436389", "23532345 1 18410578349297237929", "23557571 272 17605015713494208555", "3060560 45 18342458132073149932", "449060 50 18335423465606384685", "449060 62 18334293175689305040", "81539 233 18408602556618774838" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 804, 10, -2 }, { 22, 10, -1 }, { 83, 10, -2 }, { 7, 10, 0 }, { 119, 10, -2 }, { 5, 10, -2 }, { -636, 10, -2 }, { -107, 10, -2 }, { -239, 10, -2 }, { -48, 10, -2 }, { 8, 10, -2 }, { 9, 10, -2 }, { 12, 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 { 390204, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1445, 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 { 1, 44, 92, 93, 98, 15, 117, 50, 65, 128, 99, 5, 91, 23, 41, 115, 78, 123, 95, 124, 73, 84, 125, 76, 25, 45, 49, 75, 8, 127, 46, 62, 79, 19, 107, 94, 13, 114, 42, 53, 122, 103, 54, 102, 60, 3, 47, 59, 20, 61, 81, 112, 118, 71, 4, 106, 31, 110, 108, 101, 10, 66, 24, 69, 96, 90, 120, 86, 126, 113, 121, 111, 17, 80, 70, 33, 14, 58, 116, 97, 39, 38, 48, 26, 43, 32, 68, 56, 57, 63, 6, 52, 74, 2, 55, 105, 82, 34, 37, 72, 21, 77, 67, 89, 7, 11, 22, 109, 12, 30, 16, 119, 9, 36, 100, 29, 35, 40, 28, 64, 87, 51, 83, 18, 27, 85, 104, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "3", "1 -0.68", "33 0.4", "6 0.28" } }, { 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 { 7, 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 acceptor", "1 1 donor", "1 10 hydrophobe", "1 11 hydrophobe" } } }, count { heavy-atom 11, 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 } } }