PC-Compounds ::= { { id { id cid 653094 }, 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 { s, o, o, o, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 18, 22, 22, 22, 23, 23, 23 }, aid2 { 13, 16, 20, 22, 19, 20, 8, 13, 21, 8, 9, 11, 12, 10, 24, 15, 17, 14, 25, 15, 26, 14, 21, 27, 19, 28, 29, 30, 31, 32, 19, 20, 33, 34, 23, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, double, single, triple, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 { { -21948, 10, -4 }, { -8273, 10, -4 }, { -36912, 10, -4 }, { -19348, 10, -4 }, { 2552, 10, -4 }, { -22141, 10, -4 }, { 17466, 10, -4 }, { 14414, 10, -4 }, { 29949, 10, -4 }, { 39435, 10, -4 }, { 7735, 10, -4 }, { 24085, 10, -4 }, { -6567, 10, -4 }, { -4497, 10, -4 }, { 36496, 10, -4 }, { -27045, 10, -4 }, { 52661, 10, -4 }, { -19971, 10, -4 }, { -28855, 10, -4 }, { -16095, 10, -4 }, { -14239, 10, -4 }, { -368, 10, -3 }, { 4779, 10, -4 }, { 32233, 10, -4 }, { 9802, 10, -4 }, { 22019, 10, -4 }, { 43749, 10, -4 }, { -19879, 10, -4 }, { -36668, 10, -4 }, { 55958, 10, -4 }, { 60393, 10, -4 }, { 5201, 10, -3 }, { -10615, 10, -4 }, { -25255, 10, -4 }, { -12293, 10, -4 }, { 2306, 10, -4 }, { 8467, 10, -4 }, { 13337, 10, -4 }, { -1018, 10, -4 } }, y { { -23758, 10, -4 }, { 32819, 10, -4 }, { 1486, 10, -4 }, { 18839, 10, -4 }, { -13663, 10, -4 }, { -30172, 10, -4 }, { -1076, 10, -3 }, { -9681, 10, -4 }, { -6505, 10, -4 }, { -1178, 10, -4 }, { -16158, 10, -4 }, { -4318, 10, -4 }, { -18819, 10, -4 }, { -2027, 10, -3 }, { -86, 10, -4 }, { -7833, 10, -4 }, { 3329, 10, -4 }, { 14916, 10, -4 }, { 267, 10, -3 }, { 22087, 10, -4 }, { -25738, 10, -4 }, { 40699, 10, -4 }, { 52095, 10, -4 }, { -7347, 10, -4 }, { -17114, 10, -4 }, { -3348, 10, -4 }, { 4061, 10, -4 }, { -4484, 10, -4 }, { -9012, 10, -4 }, { -2955, 10, -4 }, { 2697, 10, -4 }, { 13697, 10, -4 }, { 11879, 10, -4 }, { 21944, 10, -4 }, { 44697, 10, -4 }, { 34437, 10, -4 }, { 58337, 10, -4 }, { 48249, 10, -4 }, { 58341, 10, -4 } }, z { { -1324, 10, -3 }, { -1233, 10, -4 }, { -2, 10, -4 }, { 13364, 10, -4 }, { -14051, 10, -4 }, { 24257, 10, -4 }, { 4654, 10, -4 }, { -9075, 10, -4 }, { 9505, 10, -4 }, { 822, 10, -4 }, { 13172, 10, -4 }, { -17533, 10, -4 }, { -5492, 10, -4 }, { 8075, 10, -4 }, { -12714, 10, -4 }, { -20027, 10, -4 }, { 6014, 10, -4 }, { -10664, 10, -4 }, { -9213, 10, -4 }, { 2036, 10, -4 }, { 17011, 10, -4 }, { 98, 10, -2 }, { 4535, 10, -4 }, { 20114, 10, -4 }, { 23823, 10, -4 }, { -28176, 10, -4 }, { -19665, 10, -4 }, { -27586, 10, -4 }, { -25116, 10, -4 }, { 14357, 10, -4 }, { -1719, 10, -4 }, { 9459, 10, -4 }, { -15478, 10, -4 }, { -17195, 10, -4 }, { 15267, 10, -4 }, { 1651, 10, -3 }, { 12723, 10, -4 }, { -1112, 10, -4 }, { -2341, 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 "0009F72600000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 456778, 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 { 35557, 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 { "10291535 26 18411697708206194274", "10498660 4 18127403458769640733", "11578080 2 17247237017950038207", "11640471 11 18042960969755602750", "12156800 1 12404754836960024128", "12788726 201 18410286974347368712", "128993 33 17548713884416335373", "13009979 54 17901631952840760131", "133893 2 17550387779374366059", "13965767 371 15817877927257894019", "14251751 93 17908708328261833206", "14713325 29 17688925974134173094", "14787075 74 18259981600579874575", "151778 21 16689371811432634560", "15420108 30 16683132070138562298", "20510252 161 17678751252391814610", "23114952 82 17059781009778497494", "23419403 2 17829333836781912831", "23557571 272 18130500950386463382", "5283178 26 15959220877237698317" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44961, 10, -2 }, { 631, 10, -2 }, { 501, 10, -2 }, { 193, 10, -2 }, { 678, 10, -2 }, { 904, 10, -2 }, { 22, 10, -2 }, { -137, 10, -2 }, { -82, 10, -2 }, { -216, 10, -2 }, { 229, 10, -2 }, { -86, 10, -2 }, { -134, 10, -2 }, { 46, 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 { 934609, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2576, 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 { 4, 137, 146, 153, 102, 95, 172, 18, 67, 163, 19, 152, 145, 57, 77, 162, 80, 127, 170, 123, 85, 111, 96, 160, 106, 115, 136, 175, 59, 120, 16, 35, 65, 140, 82, 143, 138, 49, 47, 168, 118, 5, 100, 114, 11, 6, 23, 119, 148, 74, 101, 1, 17, 30, 3, 171, 84, 41, 13, 161, 88, 104, 20, 149, 40, 133, 98, 169, 144, 55, 66, 131, 44, 75, 52, 56, 174, 141, 46, 33, 129, 28, 139, 73, 154, 113, 22, 10, 14, 43, 86, 39, 116, 63, 132, 42, 91, 72, 21, 121, 134, 24, 173, 81, 76, 53, 107, 159, 51, 38, 68, 15, 7, 34, 109, 8, 156, 125, 124, 45, 97, 110, 54, 151, 31, 167, 61, 87, 60, 117, 94, 155, 147, 105, 165, 58, 128, 9, 50, 78, 126, 26, 27, 12, 29, 69, 90, 142, 135, 71, 157, 164, 64, 150, 103, 89, 62, 99, 70, 37, 92, 83, 93, 108, 48, 2, 122, 36, 25, 166, 79, 112, 158, 32, 130 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.33", "10 -0.14", "11 -0.15", "12 -0.15", "13 0.41", "14 0.07", "15 -0.15", "16 0.29", "17 0.14", "18 0.12", "19 0.45", "2 -0.43", "20 0.66", "21 0.48", "22 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "3 -0.57", "4 -0.57", "5 -0.62", "6 -0.56", "8 0.31", "9 -0.15" } }, { 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 { 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 { "7", "1 18 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 5 7 8 11 13 14 rings", "6 7 8 9 10 12 15 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }