PC-Compounds ::= { { id { id cid 71067172 }, 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, 35, 36, 37, 38 }, element { o, o, c, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 15, 16, 16, 16 }, aid2 { 8, 37, 14, 38, 4, 5, 10, 17, 8, 11, 15, 18, 19, 7, 8, 12, 9, 20, 21, 13, 22, 23, 24, 25, 26, 14, 27, 14, 28, 16, 29, 30, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 10, below 17, 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, 35, 36, 37, 38 }, conformers { { x { { 313, 10, -3 }, { -12934, 10, -4 }, { -24272, 10, -4 }, { -14188, 10, -4 }, { -31143, 10, -4 }, { 8438, 10, -4 }, { 22902, 10, -4 }, { -845, 10, -4 }, { 30396, 10, -4 }, { -35215, 10, -4 }, { -18249, 10, -4 }, { 4376, 10, -4 }, { 4513, 10, -3 }, { -8968, 10, -4 }, { -21281, 10, -4 }, { 52724, 10, -4 }, { -19496, 10, -4 }, { -38548, 10, -4 }, { -3664, 10, -3 }, { 23731, 10, -4 }, { 27761, 10, -4 }, { 29645, 10, -4 }, { 25849, 10, -4 }, { -41891, 10, -4 }, { -30767, 10, -4 }, { -41363, 10, -4 }, { -28603, 10, -4 }, { 11593, 10, -4 }, { 45975, 10, -4 }, { 49793, 10, -4 }, { -1421, 10, -3 }, { -26661, 10, -4 }, { -15604, 10, -4 }, { 52346, 10, -4 }, { 63231, 10, -4 }, { 48514, 10, -4 }, { 12435, 10, -4 }, { -5238, 10, -4 } }, y { { 15362, 10, -4 }, { -33653, 10, -4 }, { 12061, 10, -4 }, { 115, 10, -3 }, { 16256, 10, -4 }, { -7077, 10, -4 }, { -502, 10, -3 }, { 3233, 10, -4 }, { 2978, 10, -4 }, { 8309, 10, -4 }, { -11245, 10, -4 }, { -19471, 10, -4 }, { 4695, 10, -4 }, { -21557, 10, -4 }, { 21692, 10, -4 }, { 12288, 10, -4 }, { 21105, 10, -4 }, { 24075, 10, -4 }, { 7856, 10, -4 }, { -323, 10, -4 }, { -14801, 10, -4 }, { -2202, 10, -4 }, { 1285, 10, -3 }, { 1681, 10, -3 }, { 5483, 10, -4 }, { -74, 10, -4 }, { -13054, 10, -4 }, { -2752, 10, -3 }, { 10095, 10, -4 }, { -5124, 10, -4 }, { 14006, 10, -4 }, { 25227, 10, -4 }, { 3011, 10, -3 }, { 6971, 10, -4 }, { 13409, 10, -4 }, { 22287, 10, -4 }, { 1536, 10, -3 }, { -39591, 10, -4 } }, z { { 111, 10, -2 }, { -8419, 10, -4 }, { 4286, 10, -4 }, { 2796, 10, -4 }, { -8991, 10, -4 }, { 4833, 10, -4 }, { 8538, 10, -4 }, { 6286, 10, -4 }, { -2142, 10, -4 }, { 14495, 10, -4 }, { -2146, 10, -4 }, { -109, 10, -4 }, { 1547, 10, -4 }, { -3597, 10, -4 }, { -19258, 10, -4 }, { -9217, 10, -4 }, { 8262, 10, -4 }, { -6883, 10, -4 }, { -134, 10, -2 }, { 18414, 10, -4 }, { 9715, 10, -4 }, { -11792, 10, -4 }, { -3569, 10, -4 }, { 16285, 10, -4 }, { 24103, 10, -4 }, { 11046, 10, -4 }, { -4916, 10, -4 }, { -1279, 10, -4 }, { 11049, 10, -4 }, { 2962, 10, -4 }, { -22519, 10, -4 }, { -28113, 10, -4 }, { -15168, 10, -4 }, { -18778, 10, -4 }, { -6367, 10, -4 }, { -10674, 10, -4 }, { 13767, 10, -4 }, { -8761, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043C662400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 302841, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 30447, 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 { "11206711 2 18270379703054202687", "11221954 11 17391341914814878349", "12138202 97 18343861117410793510", "12173636 292 18201442428357934304", "12403814 3 18113622304475438161", "13214271 11 17240485805521515852", "13583140 156 17387128676461486162", "15309172 13 18342178817538887609", "15342168 16 18196096547390246961", "15775835 57 18334016081869068336", "16945 1 18058152956482031073", "18186145 218 18272929432128209680", "200 152 9727350191095554248", "20344682 1 18260554394566455841", "204376 136 18339927021751157059", "20645476 183 18407755937055488410", "20645477 56 18411423933979335464", "20871999 31 18200872980218941646", "21499 59 18268423551566853349", "21524375 3 18335137561843152378", "23114952 82 17688023111736112429", "23227448 37 18336549442590796892", "23402539 116 17703508797137929304", "23419403 2 13174381842127162899", "23557571 272 17916320492401109806", "25 1 18130506327526697082", "27216 239 17822010882771122405", "2748010 2 18270961228794225339", "394222 165 18044651997143135418", "4175511 318 18409448094188153116", "458136 41 18127984009477785955", "633830 44 17844255016438947060", "81228 2 18051115180184806251", "9925002 15 17973739248397603093" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 31753, 10, -2 }, { 731, 10, -2 }, { 266, 10, -2 }, { 129, 10, -2 }, { 1042, 10, -2 }, { 168, 10, -2 }, { 15, 10, -2 }, { -509, 10, -2 }, { 76, 10, -2 }, { -164, 10, -2 }, { 133, 10, -2 }, { -85, 10, -2 }, { -56, 10, -2 }, { -2, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 63825, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1886, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 117, 113, 101, 28, 46, 42, 86, 105, 35, 104, 77, 90, 14, 80, 55, 24, 111, 74, 102, 53, 19, 110, 93, 72, 78, 69, 45, 79, 40, 67, 61, 112, 120, 91, 99, 119, 63, 82, 9, 96, 106, 62, 56, 98, 71, 60, 107, 84, 12, 94, 41, 73, 114, 76, 34, 115, 49, 57, 43, 54, 92, 8, 20, 103, 52, 58, 116, 22, 100, 38, 11, 75, 88, 39, 95, 66, 108, 51, 25, 3, 47, 15, 26, 48, 50, 89, 83, 30, 118, 10, 21, 44, 2, 33, 65, 70, 87, 18, 64, 23, 59, 32, 31, 81, 7, 5, 109, 97, 36, 17, 37, 16, 6, 85, 4, 68, 29, 13, 27 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "14", "1 -0.53", "11 -0.15", "12 -0.15", "14 0.08", "2 -0.53", "27 0.15", "28 0.15", "3 0.14", "37 0.45", "38 0.45", "4 -0.14", "6 -0.14", "7 0.14", "8 0.08" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "6", "1 1 donor", "1 10 hydrophobe", "1 15 hydrophobe", "1 16 hydrophobe", "1 2 donor", "6 4 6 8 11 12 14 rings" } } }, count { heavy-atom 16, 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 46 } } }