PC-Compounds ::= { { id { id cid 38057 }, 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, 40, 41, 42, 43, 44 }, element { o, o, n, n, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 19, 19, 20, 20, 21, 21, 22 }, aid2 { 14, 18, 5, 6, 10, 12, 13, 39, 7, 23, 24, 8, 25, 26, 9, 27, 28, 9, 29, 30, 31, 32, 11, 33, 34, 12, 35, 36, 37, 38, 14, 16, 15, 17, 19, 18, 40, 18, 20, 21, 41, 22, 42, 22, 43, 44 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, 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, 38, 39, 40, 41, 42, 43, 44 }, conformers { { x { { 14122, 10, -4 }, { 26984, 10, -4 }, { -37002, 10, -4 }, { -4355, 10, -4 }, { -47362, 10, -4 }, { -41628, 10, -4 }, { -51343, 10, -4 }, { -45422, 10, -4 }, { -55887, 10, -4 }, { -3297, 10, -3 }, { -26982, 10, -4 }, { -14764, 10, -4 }, { 7651, 10, -4 }, { 17106, 10, -4 }, { 30245, 10, -4 }, { 11206, 10, -4 }, { 33699, 10, -4 }, { 24248, 10, -4 }, { 39315, 10, -4 }, { 4619, 10, -3 }, { 51759, 10, -4 }, { 55191, 10, -4 }, { -43868, 10, -4 }, { -56247, 10, -4 }, { -50222, 10, -4 }, { -33639, 10, -4 }, { -42812, 10, -4 }, { -5939, 10, -3 }, { -49258, 10, -4 }, { -36471, 10, -4 }, { -65396, 10, -4 }, { -57686, 10, -4 }, { -41528, 10, -4 }, { -25654, 10, -4 }, { -34315, 10, -4 }, { -2385, 10, -3 }, { -11132, 10, -4 }, { -17589, 10, -4 }, { -5545, 10, -4 }, { 4612, 10, -4 }, { 36888, 10, -4 }, { 49081, 10, -4 }, { 58784, 10, -4 }, { 64886, 10, -4 } }, y { { -22753, 10, -4 }, { 2909, 10, -3 }, { -389, 10, -3 }, { -4881, 10, -4 }, { 5583, 10, -4 }, { -11973, 10, -4 }, { 1501, 10, -3 }, { -3123, 10, -4 }, { 7245, 10, -4 }, { -12515, 10, -4 }, { -4129, 10, -4 }, { 3855, 10, -4 }, { -389, 10, -4 }, { -10859, 10, -4 }, { -6569, 10, -4 }, { 12511, 10, -4 }, { 6944, 10, -4 }, { 17152, 10, -4 }, { -16186, 10, -4 }, { 10871, 10, -4 }, { -12248, 10, -4 }, { 1253, 10, -4 }, { 12116, 10, -4 }, { 28, 10, -3 }, { -1818, 10, -3 }, { -18758, 10, -4 }, { 21388, 10, -4 }, { 21661, 10, -4 }, { -9337, 10, -4 }, { 1974, 10, -4 }, { 2215, 10, -4 }, { 14119, 10, -4 }, { -18189, 10, -4 }, { -19922, 10, -4 }, { 2418, 10, -4 }, { -11088, 10, -4 }, { 9543, 10, -4 }, { 11114, 10, -4 }, { -14936, 10, -4 }, { 20419, 10, -4 }, { -26778, 10, -4 }, { 2134, 10, -3 }, { -19721, 10, -4 }, { 4291, 10, -4 } }, z { { 401, 10, -3 }, { 2736, 10, -4 }, { 75, 10, -4 }, { 13251, 10, -4 }, { 4422, 10, -4 }, { -11293, 10, -4 }, { -6946, 10, -4 }, { -23175, 10, -4 }, { -19251, 10, -4 }, { 11179, 10, -4 }, { 22487, 10, -4 }, { 17992, 10, -4 }, { 8545, 10, -4 }, { 37, 10, -2 }, { -1507, 10, -4 }, { 8091, 10, -4 }, { -1865, 10, -4 }, { 2949, 10, -4 }, { -6124, 10, -4 }, { -6815, 10, -4 }, { -1106, 10, -3 }, { -11401, 10, -4 }, { 12459, 10, -4 }, { 8097, 10, -4 }, { -8434, 10, -4 }, { -14526, 10, -4 }, { -9596, 10, -4 }, { -3607, 10, -4 }, { -31345, 10, -4 }, { -26963, 10, -4 }, { -17101, 10, -4 }, { -27589, 10, -4 }, { 1507, 10, -3 }, { 7752, 10, -4 }, { 27291, 10, -4 }, { 30394, 10, -4 }, { 26642, 10, -4 }, { 10281, 10, -4 }, { 13895, 10, -4 }, { 11531, 10, -4 }, { -5964, 10, -4 }, { -7181, 10, -4 }, { -14637, 10, -4 }, { -15244, 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 "000094A900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 416892, 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 { 40617, 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 { "10498660 4 17023178314981894973", "105312 117 17240485814428130843", "10670039 82 16226043375412255223", "11796584 16 15410626834611900638", "12236239 1 17560533853457811659", "12363563 72 14907893925389138275", "12403259 415 18041007292175022273", "12616971 3 17560815350257485953", "12892183 10 8430325657781569387", "13944108 23 16598689616302902693", "14251751 18 14764629720014949191", "14251764 38 16227191381320643996", "14347329 18 17022903449680291068", "14848178 5 15985101907754986741", "15183329 4 18411136905282746631", "15188451 53 13973958784236950173", "1601671 61 16081087091121875206", "17349148 13 16702310065308549663", "17357779 13 18260835894864863172", "17857418 61 17132117913939519230", "18222031 100 17917715661082637722", "200 152 18060426802289000209", "20403669 9 14045737154003416533", "20645477 56 17603592937158547627", "20645477 70 18412271644190385418", "21033648 29 17822293534452600360", "21065199 12 9439415626811303587", "21302155 148 14490463150355960647", "21709351 56 18411143566534383989", "221357 26 18410290294462739437", "22289505 5 18334860502704725692", "22393880 68 18335416910990776387", "23402655 69 18410295783092931009", "23557571 272 17386017212309048931", "23559900 14 18341896320296826120", "3004659 81 17704062989436489831", "3009799 131 18408040694004099594", "312425 54 10663830714951677765", "339767 52 16415474935316491605", "341906 21 16009022929957709985", "3459 110 9078819793371512053", "3882209 13 17176855741084984370", "4098825 35 18412827984932676539", "439807 62 17632005468851226991", "44062 13 16773501253749599861", "46194498 28 17897458408606668237", "465052 167 12391513066787401790", "59682541 52 18338502046508583991", "602551 16 14764631914875054190", "7471813 234 17704359861781806240", "7808743 9 15863790591108171703", "7970288 3 15697707221002489831", "960060 61 18272647939454242684", "9849439 229 15359079488415018325" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43105, 10, -2 }, { 14, 10, 0 }, { 196, 10, -2 }, { 189, 10, -2 }, { 492, 10, -2 }, { 5, 10, -1 }, { 1, 10, -2 }, { -35, 10, -2 }, { 873, 10, -2 }, { -16, 10, -1 }, { 9, 10, -2 }, { 29, 10, -1 }, { -18, 10, -2 }, { 22, 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 { 914987, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2393, 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 { 2, 46, 33, 68, 30, 23, 9, 64, 25, 22, 17, 24, 41, 35, 40, 66, 72, 3, 69, 49, 45, 1, 15, 63, 32, 57, 19, 60, 27, 59, 7, 21, 26, 6, 70, 44, 53, 67, 50, 38, 28, 43, 12, 8, 39, 31, 11, 36, 47, 62, 58, 37, 29, 54, 20, 34, 48, 52, 16, 14, 5, 13, 10, 18, 51, 61, 65, 42, 55, 71, 4, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.57", "10 0.27", "12 0.37", "13 0.11", "14 0.47", "15 0.09", "16 -0.14", "17 0.09", "18 0.47", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "3 -0.81", "39 0.4", "4 -0.87", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 0.27", "6 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 { 62, 10, -1 } }, { 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 1 acceptor", "1 2 acceptor", "1 3 cation", "1 4 cation", "1 4 donor", "6 13 14 15 16 17 18 rings", "6 15 17 19 20 21 22 rings", "6 3 5 6 7 8 9 rings" } } }, count { heavy-atom 22, 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 } } }