PC-Compounds ::= { { id { id cid 62820956 }, 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 }, element { s, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 14, 11, 33, 11, 6, 7, 8, 12, 15, 9, 10, 11, 12, 20, 21, 13, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 15, 16, 17, 18, 34, 19, 35, 19, 36, 37 }, order { single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, 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 }, conformers { { x { { -8923, 10, -4 }, { 27685, 10, -4 }, { 37737, 10, -4 }, { 18002, 10, -4 }, { -14142, 10, -4 }, { 32117, 10, -4 }, { 10183, 10, -4 }, { 16585, 10, -4 }, { 37528, 10, -4 }, { 40014, 10, -4 }, { 33051, 10, -4 }, { -4399, 10, -4 }, { 2079, 10, -4 }, { -25473, 10, -4 }, { -26294, 10, -4 }, { -36907, 10, -4 }, { -3902, 10, -3 }, { -49379, 10, -4 }, { -50444, 10, -4 }, { 10962, 10, -4 }, { 13232, 10, -4 }, { 20162, 10, -4 }, { 21889, 10, -4 }, { 48003, 10, -4 }, { 32409, 10, -4 }, { 37759, 10, -4 }, { 34954, 10, -4 }, { 49764, 10, -4 }, { 42125, 10, -4 }, { -3008, 10, -4 }, { -3574, 10, -4 }, { 1939, 10, -4 }, { 28201, 10, -4 }, { -36151, 10, -4 }, { -39967, 10, -4 }, { -58355, 10, -4 }, { -60229, 10, -4 } }, y { { -11911, 10, -4 }, { -20862, 10, -4 }, { -17027, 10, -4 }, { 5366, 10, -4 }, { 7824, 10, -4 }, { 2116, 10, -4 }, { 2649, 10, -4 }, { 19349, 10, -4 }, { 10402, 10, -4 }, { 5098, 10, -4 }, { -12702, 10, -4 }, { 589, 10, -4 }, { 22775, 10, -4 }, { -7505, 10, -4 }, { 3303, 10, -4 }, { -13201, 10, -4 }, { 8577, 10, -4 }, { -7793, 10, -4 }, { 2954, 10, -4 }, { 10796, 10, -4 }, { -6429, 10, -4 }, { 26559, 10, -4 }, { 21341, 10, -4 }, { 7632, 10, -4 }, { 8633, 10, -4 }, { 21174, 10, -4 }, { 1271, 10, -4 }, { 68, 10, -4 }, { 15751, 10, -4 }, { 15344, 10, -4 }, { 25345, 10, -4 }, { 32, 10, -1 }, { -30304, 10, -4 }, { -21593, 10, -4 }, { 16972, 10, -4 }, { -12054, 10, -4 }, { 7029, 10, -4 } }, z { { -5292, 10, -4 }, { -7119, 10, -4 }, { 12799, 10, -4 }, { -3442, 10, -4 }, { 10472, 10, -4 }, { -119, 10, -3 }, { 86, 10, -2 }, { -7442, 10, -4 }, { 10476, 10, -4 }, { -13981, 10, -4 }, { 2335, 10, -4 }, { 5471, 10, -4 }, { -10385, 10, -4 }, { -3296, 10, -4 }, { 5536, 10, -4 }, { -9126, 10, -4 }, { 8626, 10, -4 }, { -59, 10, -2 }, { 2858, 10, -4 }, { 15934, 10, -4 }, { 13942, 10, -4 }, { -25, 10, -4 }, { -16805, 10, -4 }, { 12328, 10, -4 }, { 19994, 10, -4 }, { 8594, 10, -4 }, { -22929, 10, -4 }, { -13622, 10, -4 }, { -15406, 10, -4 }, { -16576, 10, -4 }, { -1419, 10, -4 }, { -16351, 10, -4 }, { -4511, 10, -4 }, { -15973, 10, -4 }, { 15455, 10, -4 }, { -10303, 10, -4 }, { 5249, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03BE925C00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 526036, 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 { 40727, 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 { "10062212 137 18201717371290631535", "10616163 171 18128819818682826079", "10906281 52 17968107472942848188", "11578080 2 18197188452198782761", "116883 192 18263364685735561756", "12107183 9 17625552185197632075", "12236239 1 18341896302747496336", "12553582 1 18261397762523234932", "12670546 56 18201996634005652881", "13134695 92 18040716986840801972", "13167823 11 18202002135832417703", "13675066 3 18410857672537544441", "14115302 16 18130230466404655469", "14178342 30 18194106646070939698", "14251739 40 18408603690748649615", "14289901 80 15626226822733704609", "15536298 74 18131071523790478350", "15848700 24 18186517700672590476", "15848702 151 18335420153996552727", "17349148 13 18060422421802146655", "17357779 13 17676195875688872349", "17492 89 18343586269621965927", "17818456 19 17985276166231554441", "1813 80 18187369783354987332", "18186145 218 17240198859162444297", "20645476 183 18267871751512446383", "20645477 70 17967254174209174546", "21267235 1 18272942617176713175", "2255824 54 18264774435894427996", "22646028 1 18273494576640795563", "23175994 123 16805606958367266229", "23402539 116 18408598149982432957", "23559900 14 17131841971065458052", "239999 70 17418097650351212892", "300161 21 18342452651436514481", "3004659 81 18342739593848687534", "474 4 18188209917560055704", "4990 188 16950279624449744795", "5104073 3 18202002135948709971", "5281201 14 17312819368535534231", "5374978 207 17632573859578308211", "573450 72 18131630067603118555", "58051976 100 18341053020790420239", "59682541 52 17388224946207261343", "6333272 397 10735870681858227220", "633830 44 17458348511569521673", "7164475 11 17968373425722959844", "960060 61 18259993664731201814", "9709674 26 18131356335883256559", "9971528 1 18407757045283696852", "9981440 41 17256521349790569785" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 37316, 10, -2 }, { 986, 10, -2 }, { 189, 10, -2 }, { 121, 10, -2 }, { 508, 10, -2 }, { 3, 10, -2 }, { 2, 10, -2 }, { -165, 10, -2 }, { -2, 10, -2 }, { -116, 10, -2 }, { 39, 10, -2 }, { -55, 10, -2 }, { 13, 10, -2 }, { -103, 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 { 776586, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2159, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 13, 24, 38, 17, 50, 46, 51, 20, 8, 30, 44, 37, 48, 11, 34, 27, 23, 12, 15, 7, 39, 33, 22, 26, 52, 53, 56, 21, 14, 10, 35, 40, 3, 31, 5, 42, 1, 4, 49, 25, 9, 41, 18, 55, 36, 29, 47, 28, 32, 19, 45, 43, 6, 16, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "21", "1 -0.08", "11 0.66", "12 0.2", "14 0.04", "15 0.23", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "3 -0.57", "33 0.5", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.81", "5 -0.57", "6 0.33", "7 0.45", "8 0.27" } }, { 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 { 5, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 11 anion", "3 6 9 10 hydrophobe", "5 1 5 12 14 15 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }