PC-Compounds ::= { { id { id cid 70701947 }, 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, 39 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12, 13, 14, 14, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19 }, aid2 { 13, 16, 10, 15, 19, 6, 10, 25, 8, 10, 26, 7, 8, 20, 9, 21, 22, 23, 24, 11, 12, 13, 27, 14, 28, 15, 15, 29, 17, 30, 31, 18, 32, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 4, top 7, bottom 8, below 20, 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, 39 }, conformers { { x { { -22845, 10, -4 }, { 37426, 10, -4 }, { -39164, 10, -4 }, { 23437, 10, -4 }, { 44174, 10, -4 }, { 24013, 10, -4 }, { 14662, 10, -4 }, { 38694, 10, -4 }, { 344, 10, -4 }, { 35269, 10, -4 }, { -4731, 10, -4 }, { -7847, 10, -4 }, { -18, 10, -1 }, { -21114, 10, -4 }, { -26191, 10, -4 }, { -16396, 10, -4 }, { -11014, 10, -4 }, { -3856, 10, -4 }, { -46862, 10, -4 }, { 2125, 10, -3 }, { 1547, 10, -3 }, { 17595, 10, -4 }, { 44086, 10, -4 }, { 40238, 10, -4 }, { 15415, 10, -4 }, { 53625, 10, -4 }, { 1637, 10, -4 }, { -399, 10, -3 }, { -26884, 10, -4 }, { -8419, 10, -4 }, { -23943, 10, -4 }, { -4171, 10, -4 }, { -19263, 10, -4 }, { -10599, 10, -4 }, { 4696, 10, -4 }, { -149, 10, -4 }, { -47965, 10, -4 }, { -42864, 10, -4 }, { -56909, 10, -4 } }, y { { 14443, 10, -4 }, { 17405, 10, -4 }, { -6138, 10, -4 }, { -144, 10, -3 }, { -3401, 10, -4 }, { -14955, 10, -4 }, { -16613, 10, -4 }, { -16733, 10, -4 }, { -13792, 10, -4 }, { 5628, 10, -4 }, { -848, 10, -4 }, { -24123, 10, -4 }, { 1764, 10, -4 }, { -21509, 10, -4 }, { -8567, 10, -4 }, { 24578, 10, -4 }, { 3523, 10, -3 }, { 46317, 10, -4 }, { -17245, 10, -4 }, { -21816, 10, -4 }, { -26799, 10, -4 }, { -995, 10, -3 }, { -22729, 10, -4 }, { -21054, 10, -4 }, { 2609, 10, -4 }, { -994, 10, -4 }, { 7149, 10, -4 }, { -34242, 10, -4 }, { -30014, 10, -4 }, { 20558, 10, -4 }, { 28934, 10, -4 }, { 307, 10, -2 }, { 39435, 10, -4 }, { 51264, 10, -4 }, { 42382, 10, -4 }, { 53861, 10, -4 }, { -24866, 10, -4 }, { -21364, 10, -4 }, { -13503, 10, -4 } }, z { { -4798, 10, -4 }, { 73, 10, -2 }, { 4293, 10, -4 }, { 7411, 10, -4 }, { -1202, 10, -4 }, { 2271, 10, -4 }, { -9629, 10, -4 }, { -1628, 10, -4 }, { -5923, 10, -4 }, { 479, 10, -3 }, { -7051, 10, -4 }, { -137, 10, -3 }, { -3629, 10, -4 }, { 2056, 10, -4 }, { 926, 10, -4 }, { 2894, 10, -4 }, { -6536, 10, -4 }, { 965, 10, -4 }, { 8859, 10, -4 }, { 10358, 10, -4 }, { -13642, 10, -4 }, { -17857, 10, -4 }, { 5776, 10, -4 }, { -11553, 10, -4 }, { 12136, 10, -4 }, { -4016, 10, -4 }, { -1074, 10, -3 }, { -435, 10, -4 }, { 5519, 10, -4 }, { 9273, 10, -4 }, { 9539, 10, -4 }, { -13801, 10, -4 }, { -12413, 10, -4 }, { 8028, 10, -4 }, { 6552, 10, -4 }, { -6044, 10, -4 }, { 1068, 10, -4 }, { 18187, 10, -4 }, { 11087, 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 "0436D37B0000000F" }, { 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 { 607117, 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 { 40663, 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 { "10608611 8 18341327799834222310", "10670039 82 18335996315792051852", "12403259 226 18342739568247825214", "13140716 1 18337959978559548185", "138480 1 15455929655761063525", "14022349 108 17833278888749672945", "14787075 74 17751363008558089187", "167882 2 17905321085614596989", "17980427 23 17916882278882585153", "18785283 64 17830183759428121065", "20510252 161 18410856516943590691", "21524375 3 17909821038139435007", "21652331 79 18411699919745242178", "22182937 141 17983299231218235033", "2297311 6 18338251413428456974", "23402539 116 18342170073207610103", "23557571 272 18335990795767123774", "23559900 14 18267582403692149686", "23845131 108 17400372148659923977", "3187 122 18334566945452690097", "3524813 1 17987789838880544424", "44154327 71 18266464398056048676", "6049 1 17986122815801550430", "69474 34 18265615558157758953", "81228 2 18044678428941716239", "84936 182 16969978169804388925" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 36344, 10, -2 }, { 741, 10, -2 }, { 445, 10, -2 }, { 86, 10, -2 }, { 332, 10, -2 }, { 696, 10, -2 }, { -3, 10, -2 }, { -317, 10, -2 }, { 201, 10, -2 }, { -22, 10, -1 }, { -12, 10, -2 }, { -2, 10, -2 }, { -5, 10, -2 }, { 104, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 751988, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 2095, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 15, 52, 95, 27, 105, 110, 106, 24, 86, 62, 48, 30, 90, 22, 104, 74, 107, 91, 1, 81, 94, 98, 25, 120, 76, 82, 79, 55, 114, 29, 117, 99, 89, 119, 121, 71, 109, 49, 78, 72, 38, 23, 88, 123, 112, 126, 28, 58, 50, 68, 116, 36, 57, 113, 63, 83, 56, 115, 125, 84, 93, 75, 53, 108, 46, 101, 66, 43, 102, 2, 73, 44, 51, 59, 129, 42, 70, 67, 100, 128, 45, 37, 111, 40, 127, 103, 9, 18, 64, 39, 65, 35, 20, 69, 77, 47, 85, 5, 31, 92, 8, 130, 122, 16, 12, 97, 6, 96, 26, 19, 118, 80, 3, 124, 41, 7, 32, 21, 13, 10, 17, 14, 54, 61, 11, 4, 60, 33, 87, 34 } } } } }, 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 { "22", "1 -0.36", "10 0.69", "11 -0.15", "12 -0.15", "13 0.08", "14 -0.15", "15 0.08", "16 0.28", "19 0.28", "2 -0.57", "25 0.37", "26 0.37", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "4 -0.73", "5 -0.73", "6 0.3", "7 0.14", "8 0.3", "9 -0.14" } }, { 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 { 68, 10, -1 } }, { 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 { "8", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 4 5 6 8 10 rings", "6 9 11 12 13 14 15 rings" } } }, count { heavy-atom 19, 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 3 } } }