PC-Compounds ::= { { id { id cid 54439048 }, 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, s, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 21, 22, 23 }, aid2 { 8, 12, 10, 12, 11, 13, 14, 24, 37, 24, 9, 12, 9, 15, 16, 14, 25, 26, 14, 27, 28, 17, 18, 19, 29, 20, 30, 22, 31, 23, 32, 20, 33, 34, 22, 23, 24, 35, 36 }, order { single, single, single, single, single, single, double, single, single, double, single, double, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 33273, 10, -4 }, { 45508, 10, -4 }, { 4696, 10, -4 }, { 3147, 10, -3 }, { -51033, 10, -4 }, { -52441, 10, -4 }, { 20959, 10, -4 }, { 17177, 10, -4 }, { 12202, 10, -4 }, { 36929, 10, -4 }, { 13029, 10, -4 }, { 32266, 10, -4 }, { -7739, 10, -4 }, { 27667, 10, -4 }, { 9504, 10, -4 }, { -919, 10, -4 }, { -13851, 10, -4 }, { -14237, 10, -4 }, { -3449, 10, -4 }, { -8613, 10, -4 }, { -32964, 10, -4 }, { -26463, 10, -4 }, { -2685, 10, -3 }, { -46121, 10, -4 }, { 44366, 10, -4 }, { 31509, 10, -4 }, { 11375, 10, -4 }, { 11131, 10, -4 }, { 13469, 10, -4 }, { -505, 10, -3 }, { -8822, 10, -4 }, { -9931, 10, -4 }, { -9559, 10, -4 }, { -18714, 10, -4 }, { -31049, 10, -4 }, { -3158, 10, -3 }, { -59906, 10, -4 } }, y { { -20278, 10, -4 }, { 3863, 10, -4 }, { 2292, 10, -3 }, { 26863, 10, -4 }, { 4456, 10, -4 }, { -6173, 10, -4 }, { -6036, 10, -4 }, { -24899, 10, -4 }, { -16068, 10, -4 }, { 19289, 10, -4 }, { 25086, 10, -4 }, { -7287, 10, -4 }, { 17555, 10, -4 }, { 24048, 10, -4 }, { -35568, 10, -4 }, { -18008, 10, -4 }, { 9566, 10, -4 }, { 201, 10, -2 }, { -37264, 10, -4 }, { -28609, 10, -4 }, { 6667, 10, -4 }, { 4121, 10, -4 }, { 14655, 10, -4 }, { 1001, 10, -4 }, { 27132, 10, -4 }, { 17871, 10, -4 }, { 35155, 10, -4 }, { 17696, 10, -4 }, { -42363, 10, -4 }, { -11307, 10, -4 }, { 7538, 10, -4 }, { 26482, 10, -4 }, { -45456, 10, -4 }, { -3007, 10, -3 }, { -2086, 10, -4 }, { 16933, 10, -4 }, { 586, 10, -4 } }, z { { 7866, 10, -4 }, { -5813, 10, -4 }, { 8016, 10, -4 }, { 12054, 10, -4 }, { -1392, 10, -3 }, { 6123, 10, -4 }, { -9762, 10, -4 }, { 376, 10, -3 }, { -5871, 10, -4 }, { -10316, 10, -4 }, { -3172, 10, -4 }, { -3212, 10, -4 }, { 5635, 10, -4 }, { 7, 10, -2 }, { 8705, 10, -4 }, { -10707, 10, -4 }, { 15298, 10, -4 }, { -6442, 10, -4 }, { 3752, 10, -4 }, { -5829, 10, -4 }, { 808, 10, -4 }, { 12884, 10, -4 }, { -8855, 10, -4 }, { -1702, 10, -4 }, { -12049, 10, -4 }, { -1971, 10, -3 }, { -7161, 10, -4 }, { -11025, 10, -4 }, { 16187, 10, -4 }, { -18192, 10, -4 }, { 24714, 10, -4 }, { -14102, 10, -4 }, { 7451, 10, -4 }, { -9555, 10, -4 }, { 20536, 10, -4 }, { -18367, 10, -4 }, { -15512, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "033EAC8800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 590565, 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 { 45808, 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 { "104564 63 17548427350405753076", "1100329 8 18411417345620764266", "11014199 57 17475518278774884615", "12156800 1 17624381544648291130", "12553582 1 17257946887984432166", "12592029 89 18409729594882121409", "128993 33 10444776043445891171", "13140716 1 18268706289754631008", "1361 2 18263078989091160397", "14117953 113 17765430950892795495", "14178342 30 17839744759839212416", "14787075 74 18343302595684510663", "17138139 8 17700111482090478815", "17492 54 18409455781921013638", "19591789 44 18410857697806162047", "19930381 70 18264206920168809089", "20715895 44 17325195240012280029", "20905425 154 17766848599264585830", "21421861 104 18052842255254173665", "22393880 68 18268434542283117532", "23559900 14 18047180856754609905", "238 59 18335708208567722800", "3052486 1 18047193235272558068", "3298306 158 18408878560071082789", "338550 245 18118970431927396677", "392239 28 18339935891117476131", "463206 1 18342173422981011157", "484989 97 18264783214517670874", "6287921 2 17344642421978047335" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 47315, 10, -2 }, { 83, 10, -1 }, { 445, 10, -2 }, { 124, 10, -2 }, { 634, 10, -2 }, { 246, 10, -2 }, { 11, 10, -2 }, { -237, 10, -2 }, { -113, 10, -2 }, { -288, 10, -2 }, { 59, 10, -2 }, { 27, 10, -2 }, { -16, 10, -2 }, { -21, 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 { 996656, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2671, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 62, 112, 26, 46, 107, 31, 120, 82, 60, 19, 73, 20, 68, 116, 40, 44, 115, 37, 110, 102, 113, 80, 97, 32, 42, 101, 7, 109, 63, 27, 54, 111, 93, 10, 79, 94, 13, 103, 78, 96, 105, 11, 106, 23, 33, 25, 81, 2, 18, 49, 90, 85, 48, 66, 45, 108, 95, 119, 88, 53, 47, 74, 56, 104, 64, 67, 122, 118, 24, 34, 4, 72, 9, 21, 89, 35, 86, 75, 58, 17, 41, 28, 22, 8, 5, 59, 6, 30, 57, 98, 87, 38, 83, 70, 3, 52, 91, 61, 16, 36, 43, 71, 14, 15, 76, 92, 69, 55, 114, 117, 99, 121, 51, 65, 77, 29, 50, 39, 100, 84, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.08", "10 0.29", "11 0.34", "12 0.43", "13 0.08", "14 0.45", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.29", "20 -0.15", "21 0.09", "22 -0.15", "23 -0.15", "24 0.63", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.5", "4 -0.57", "5 -0.65", "6 -0.57", "7 -0.57", "8 0.04", "9 0.23" } }, { 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 { "9", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "3 5 6 24 anion", "5 1 7 8 9 12 rings", "6 13 17 18 21 22 23 rings", "6 8 9 15 16 19 20 rings" } } }, count { heavy-atom 24, 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 3 } } }