PC-Compounds ::= { { id { id cid 53233903 }, 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, 45, 46, 47, 48, 49, 50, 51 }, element { o, o, o, o, n, n, n, c, c, c, c, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 14, 14, 15, 15, 15, 16, 18, 18, 19, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 28, 28, 29, 29, 30, 31, 32, 32, 32 }, aid2 { 19, 30, 20, 31, 17, 25, 32, 8, 11, 9, 12, 15, 17, 38, 9, 13, 14, 13, 16, 17, 12, 19, 20, 33, 16, 34, 18, 35, 36, 37, 21, 22, 23, 24, 25, 39, 26, 40, 28, 41, 29, 42, 27, 27, 43, 44, 30, 45, 31, 46, 47, 48, 49, 50, 51 }, order { single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51 }, conformers { { x { { 42173, 10, -4 }, { 55503, 10, -4 }, { -27367, 10, -4 }, { -75531, 10, -4 }, { 2287, 10, -3 }, { 26232, 10, -4 }, { -33857, 10, -4 }, { 12362, 10, -4 }, { 14064, 10, -4 }, { -11442, 10, -4 }, { 34956, 10, -4 }, { 36613, 10, -4 }, { -388, 10, -4 }, { 2953, 10, -4 }, { -47279, 10, -4 }, { -9764, 10, -4 }, { -24648, 10, -4 }, { -57064, 10, -4 }, { 45683, 10, -4 }, { 4929, 10, -3 }, { -61818, 10, -4 }, { -61396, 10, -4 }, { 5913, 10, -3 }, { 56841, 10, -4 }, { -70904, 10, -4 }, { -7048, 10, -3 }, { -75236, 10, -4 }, { 64209, 10, -4 }, { 68436, 10, -4 }, { 53503, 10, -4 }, { 67147, 10, -4 }, { -84792, 10, -4 }, { -1623, 10, -4 }, { 4123, 10, -4 }, { -50158, 10, -4 }, { -47255, 10, -4 }, { -18053, 10, -4 }, { -31106, 10, -4 }, { -58477, 10, -4 }, { -57758, 10, -4 }, { 64768, 10, -4 }, { 54346, 10, -4 }, { -73844, 10, -4 }, { -82271, 10, -4 }, { 74384, 10, -4 }, { 76703, 10, -4 }, { 52347, 10, -4 }, { 73308, 10, -4 }, { -94078, 10, -4 }, { -80269, 10, -4 }, { -87414, 10, -4 } }, y { { 27722, 10, -4 }, { -9299, 10, -4 }, { 15923, 10, -4 }, { 16449, 10, -4 }, { 10737, 10, -4 }, { -16401, 10, -4 }, { -472, 10, -3 }, { 2355, 10, -4 }, { -11387, 10, -4 }, { -128, 10, -3 }, { 5525, 10, -4 }, { -7851, 10, -4 }, { 72, 10, -2 }, { -19777, 10, -4 }, { -875, 10, -4 }, { -14827, 10, -4 }, { 4037, 10, -4 }, { -3044, 10, -4 }, { 15125, 10, -4 }, { -1397, 10, -3 }, { 7839, 10, -4 }, { -15943, 10, -4 }, { 14489, 10, -4 }, { -23786, 10, -4 }, { 5827, 10, -4 }, { -17957, 10, -4 }, { -7072, 10, -4 }, { 27531, 10, -4 }, { -25243, 10, -4 }, { 35208, 10, -4 }, { -1621, 10, -3 }, { 13676, 10, -4 }, { 17841, 10, -4 }, { -30415, 10, -4 }, { -6874, 10, -4 }, { 9606, 10, -4 }, { -21837, 10, -4 }, { -14204, 10, -4 }, { 17922, 10, -4 }, { -24499, 10, -4 }, { 5942, 10, -4 }, { -29235, 10, -4 }, { -28004, 10, -4 }, { -935, 10, -3 }, { 30928, 10, -4 }, { -32022, 10, -4 }, { 45606, 10, -4 }, { -1361, 10, -3 }, { 9343, 10, -4 }, { 7491, 10, -4 }, { 23255, 10, -4 } }, z { { 2538, 10, -4 }, { 15267, 10, -4 }, { -815, 10, -3 }, { 15807, 10, -4 }, { -4099, 10, -4 }, { 815, 10, -4 }, { -16483, 10, -4 }, { -4431, 10, -4 }, { -1941, 10, -4 }, { -7658, 10, -4 }, { -1323, 10, -4 }, { 1099, 10, -4 }, { -7255, 10, -4 }, { -2368, 10, -4 }, { -2022, 10, -3 }, { -5203, 10, -4 }, { -10613, 10, -4 }, { -9041, 10, -4 }, { -1164, 10, -4 }, { 412, 10, -3 }, { -1725, 10, -4 }, { -5965, 10, -4 }, { -3989, 10, -4 }, { -1867, 10, -4 }, { 8665, 10, -4 }, { 4427, 10, -4 }, { 11741, 10, -4 }, { -1886, 10, -4 }, { 6117, 10, -4 }, { 2072, 10, -4 }, { 16411, 10, -4 }, { 26302, 10, -4 }, { -9214, 10, -4 }, { -394, 10, -4 }, { -28929, 10, -4 }, { -23431, 10, -4 }, { -5073, 10, -4 }, { -18799, 10, -4 }, { -4048, 10, -4 }, { -11593, 10, -4 }, { -7423, 10, -4 }, { -10862, 10, -4 }, { 6816, 10, -4 }, { 19675, 10, -4 }, { -3167, 10, -4 }, { 456, 10, -3 }, { 4762, 10, -4 }, { 24893, 10, -4 }, { 22434, 10, -4 }, { 34129, 10, -4 }, { 30914, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032C48EF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 863105, 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 { 60952, 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 { "10411042 1 18193548971265941186", "10677351 14 18260543433614868375", "10816530 90 15051445076853088872", "11408170 132 10807946980663891874", "11456790 92 18412539890952609608", "11475781 23 14764346041651443791", "12166972 35 17167583769399714710", "12616971 3 18201142317660350366", "13008946 62 17537179291162921716", "13383665 225 17315089981018665302", "13533116 47 18410847777191363636", "13782708 43 17531236206589975982", "13947935 32 18412542089813185456", "14347424 109 18409729577965840626", "14849402 71 18268994361701608929", "14856354 85 17346311648876216431", "15183329 4 17060620023160612317", "15475509 35 16660908995190710698", "15510794 2 17676198083650007359", "1577012 14 18202282524224633181", "16112460 7 18409451422740471235", "20105231 36 18335143046823299238", "21130935 74 18335702771371910275", "21267235 1 18335699400091367894", "21521721 280 18409167744208056794", "21781051 124 15574720174924161362", "21781055 127 17346609552002807986", "2303208 19 17603578617294509935", "23081809 10 17917138494397018655", "23522609 53 18130234864509825597", "23576562 1 10590885780575807931", "2747138 104 17095526193080017845", "3178227 256 18336542733999748722", "3383291 50 16153715353792039329", "3663271 9 18412829118640518979", "397830 11 17967530220368120487", "4073 2 17968938737961043802", "4093350 32 17704077322090594716", "5104073 3 18262230126979627458", "54076057 127 18410012174255822390", "5758199 1 18411141380981638373", "58083652 198 18336815443048292277", "68570916 9 18341609373547864135", "9831232 110 18271528581247719382" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62012, 10, -2 }, { 2614, 10, -2 }, { 299, 10, -2 }, { 149, 10, -2 }, { 3031, 10, -2 }, { 126, 10, -2 }, { -51, 10, -2 }, { 206, 10, -2 }, { -127, 10, -1 }, { -647, 10, -2 }, { -52, 10, -2 }, { 311, 10, -2 }, { 16, 10, -2 }, { -266, 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 { 1392519, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 328, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 53, 78, 27, 79, 64, 19, 51, 48, 41, 75, 29, 38, 80, 24, 74, 46, 58, 44, 77, 47, 73, 7, 65, 18, 50, 45, 33, 31, 35, 68, 21, 11, 40, 71, 67, 34, 69, 16, 26, 59, 60, 54, 70, 63, 76, 39, 36, 8, 30, 23, 4, 66, 25, 52, 17, 62, 20, 9, 61, 28, 12, 72, 55, 6, 56, 37, 10, 49, 32, 3, 57, 43, 2, 42, 22, 15, 5, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "46", "1 -0.28", "10 0.09", "11 0.36", "12 0.36", "13 -0.15", "14 -0.15", "15 0.44", "16 -0.15", "17 0.54", "18 -0.14", "19 0.09", "2 -0.28", "20 0.09", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.01", "31 -0.01", "32 0.28", "33 0.15", "34 0.15", "37 0.15", "38 0.37", "39 0.15", "4 -0.36", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "5 -0.62", "6 -0.62", "7 -0.73", "8 0.31", "9 0.31" } }, { 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 { "12", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "5 1 19 23 28 30 rings", "5 2 20 24 29 31 rings", "6 18 21 22 25 26 27 rings", "6 5 6 8 9 11 12 rings", "6 8 9 10 13 14 16 rings" } } }, count { heavy-atom 32, 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 2 } } }