PC-Compounds ::= { { id { id cid 44564345 }, 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, o, n, c, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 10, 12, 21, 24, 22, 8, 22, 27, 8, 10, 11, 9, 10, 13, 12, 12, 14, 15, 16, 17, 25, 18, 26, 19, 28, 20, 29, 18, 30, 31, 21, 32, 21, 33, 23, 34, 35, 36, 37, 38, 39 }, order { double, double, single, single, double, single, single, single, double, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 { { -4038, 10, -4 }, { -25557, 10, -4 }, { 55309, 10, -4 }, { -7099, 10, -4 }, { 155, 10, -3 }, { -373, 10, -4 }, { -23583, 10, -4 }, { -5862, 10, -4 }, { -29197, 10, -4 }, { -8966, 10, -4 }, { 1413, 10, -3 }, { -20611, 10, -4 }, { -31874, 10, -4 }, { -43112, 10, -4 }, { 20586, 10, -4 }, { 21514, 10, -4 }, { -45731, 10, -4 }, { -51342, 10, -4 }, { 34423, 10, -4 }, { 35352, 10, -4 }, { 41807, 10, -4 }, { 432, 10, -4 }, { 10003, 10, -4 }, { 62239, 10, -4 }, { -27743, 10, -4 }, { -47732, 10, -4 }, { 10457, 10, -4 }, { 14969, 10, -4 }, { 16616, 10, -4 }, { -52146, 10, -4 }, { -62131, 10, -4 }, { 39397, 10, -4 }, { 4047, 10, -3 }, { 19715, 10, -4 }, { 11213, 10, -4 }, { 6121, 10, -4 }, { 61308, 10, -4 }, { 59133, 10, -4 }, { 72868, 10, -4 } }, y { { -2575, 10, -3 }, { 21966, 10, -4 }, { -8886, 10, -4 }, { 3342, 10, -3 }, { 20554, 10, -4 }, { -2776, 10, -4 }, { -13204, 10, -4 }, { 921, 10, -3 }, { -767, 10, -4 }, { -14797, 10, -4 }, { -4352, 10, -4 }, { 11015, 10, -4 }, { -24321, 10, -4 }, { 588, 10, -4 }, { -2651, 10, -4 }, { -7573, 10, -4 }, { -22942, 10, -4 }, { -10503, 10, -4 }, { -4172, 10, -4 }, { -9094, 10, -4 }, { -7395, 10, -4 }, { 319, 10, -2 }, { 42713, 10, -4 }, { -12183, 10, -4 }, { -34131, 10, -4 }, { 10182, 10, -4 }, { 19371, 10, -4 }, { -142, 10, -4 }, { -8935, 10, -4 }, { -31573, 10, -4 }, { -9438, 10, -4 }, { -2836, 10, -4 }, { -11601, 10, -4 }, { 40997, 10, -4 }, { 42766, 10, -4 }, { 52456, 10, -4 }, { -4242, 10, -4 }, { -2194, 10, -3 }, { -1298, 10, -3 } }, z { { -415, 10, -3 }, { 6612, 10, -4 }, { -2964, 10, -4 }, { -12161, 10, -4 }, { 5252, 10, -4 }, { 497, 10, -4 }, { -744, 10, -4 }, { 3197, 10, -4 }, { 2056, 10, -4 }, { -1662, 10, -4 }, { -4, 10, -2 }, { 4148, 10, -4 }, { -2707, 10, -4 }, { 2897, 10, -4 }, { -12648, 10, -4 }, { 10988, 10, -4 }, { -1862, 10, -4 }, { 934, 10, -4 }, { -13508, 10, -4 }, { 10128, 10, -4 }, { -2119, 10, -4 }, { -2568, 10, -4 }, { 1717, 10, -4 }, { 9066, 10, -4 }, { -4902, 10, -4 }, { 5067, 10, -4 }, { 10029, 10, -4 }, { -21614, 10, -4 }, { 20601, 10, -4 }, { -3387, 10, -4 }, { 1589, 10, -4 }, { -23076, 10, -4 }, { 19356, 10, -4 }, { -3001, 10, -4 }, { 12589, 10, -4 }, { -1378, 10, -4 }, { 16552, 10, -4 }, { 12954, 10, -4 }, { 6558, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.01.21" }, value sval "02A7FF7900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 950797, 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 { 40621, 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 { "10050765 1 18122907796990867091", "10319926 262 18126549147610887706", "10411042 1 18410855507673807251", "1100329 8 18341058454146141505", "11045515 52 18113335301643910773", "11578080 2 17678149746263744412", "11680986 33 18120378919560803601", "11963148 33 17116346824221161519", "12166972 35 17749110010912304094", "12236239 1 18040155102387383674", "12403259 226 18199750250409419922", "12422481 6 17982983903757781936", "12553582 1 18408595972703260315", "12788726 201 18115301168573513362", "13140716 1 18268720579232215803", "133893 2 18049185524377528049", "13540713 5 17984429800635164883", "13583140 156 17770749388069871042", "13782708 43 17560808672042939606", "138480 1 15023868839401899621", "13862211 1 18341048601296102279", "14142880 1 18057610863085393729", "14347332 77 18265052423679798342", "14790565 3 17763753087707730177", "14910302 57 18056773039788962926", "14955137 171 18122941730988954833", "15042514 8 18339080363459169050", "15927050 60 17547576336779576286", "1601671 61 18340211782952920481", "16945 1 18341899571972054059", "17349148 13 17603588500336225578", "17357779 13 18201423779968365077", "17492 89 17978789335649310899", "1813 80 18341057388271052287", "200 152 17530684294834140362", "20028762 73 17916024758281949815", "20600515 1 18202294610004011140", "21029758 27 18408045125961981985", "21033648 29 17346587561121601571", "21267235 1 18410864269148849194", "22182313 1 18191844890523367445", "2297311 6 18342184332572482990", "23366157 5 17972880542569771349", "23402539 116 18342171163496086150", "23557571 272 18201443528291178340", "23559900 14 18267858553146095169", "3178227 256 18337409209724320155", "335352 9 18411981365290035391", "4409770 3 18044644309484504173", "5104073 3 18127141990415324491", "6442390 28 17407417835569879505", "7164475 11 18262520274070126646", "7364860 26 18053950824899229161", "7471813 234 18259705618633999924", "7495541 125 18042415797347423059", "81228 2 18198362687619068721", "8863177 126 17753625830112918659", "9709674 26 18049160270280920867" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46545, 10, -2 }, { 101, 10, -1 }, { 371, 10, -2 }, { 99, 10, -2 }, { 631, 10, -2 }, { 508, 10, -2 }, { -11, 10, -2 }, { -813, 10, -2 }, { 113, 10, -2 }, { -99, 10, -2 }, { -32, 10, -2 }, { 82, 10, -2 }, { 1, 10, -2 }, { -57, 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 { 10275, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2487, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.01.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, 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 -0.57", "10 0.47", "11 0.03", "12 0.47", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.08", "22 0.57", "23 0.06", "24 0.28", "25 0.15", "26 0.15", "27 0.37", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.54", "6 -0.01", "7 0.09", "8 0.12", "9 0.09" } }, { 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 { 4, 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 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 11 15 16 19 20 21 rings", "6 6 7 8 9 10 12 rings", "6 7 9 13 14 17 18 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 4 } } }