PC-Compounds ::= { { id { id cid 40490668 }, 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, 52, 53, 54, 55 }, element { o, o, o, 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, 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, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 4, 5, 23, 55, 23, 5, 6, 24, 7, 25, 8, 26, 27, 9, 28, 29, 10, 30, 12, 31, 11, 32, 13, 33, 34, 15, 35, 14, 36, 37, 16, 38, 39, 17, 40, 41, 18, 42, 43, 19, 44, 45, 46, 47, 20, 48, 21, 49, 50, 22, 51, 52, 23, 53, 54 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 1, top 5, bottom 6, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 5, above 1, top 4, bottom 7, below 25, parity clockwise, type tetrahedral }, planar { left 8, ltop 6, lbottom 30, right 10, rtop 11, rbottom 32, parity same, type planar }, planar { left 9, ltop 7, lbottom 31, right 12, rtop 15, rbottom 35, parity same, type planar }, planar { left 17, ltop 15, lbottom 44, right 19, rtop 20, rbottom 48, parity same, type planar } }, 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, 52, 53, 54, 55 }, conformers { { x { { 16373, 10, -4 }, { 18807, 10, -4 }, { 9431, 10, -4 }, { 22758, 10, -4 }, { 7937, 10, -4 }, { 31579, 10, -4 }, { -1411, 10, -4 }, { 38432, 10, -4 }, { -10306, 10, -4 }, { 33607, 10, -4 }, { 20719, 10, -4 }, { -22188, 10, -4 }, { 10257, 10, -4 }, { -2822, 10, -4 }, { -28086, 10, -4 }, { -13059, 10, -4 }, { -37564, 10, -4 }, { -26207, 10, -4 }, { -3635, 10, -3 }, { -25356, 10, -4 }, { -13393, 10, -4 }, { -2209, 10, -4 }, { 9052, 10, -4 }, { 26802, 10, -4 }, { 354, 10, -3 }, { 26508, 10, -4 }, { 39616, 10, -4 }, { 424, 10, -3 }, { -7428, 10, -4 }, { 4783, 10, -3 }, { -6839, 10, -4 }, { 39264, 10, -4 }, { 22993, 10, -4 }, { 16203, 10, -4 }, { -28009, 10, -4 }, { 8138, 10, -4 }, { 14384, 10, -4 }, { -804, 10, -4 }, { -6965, 10, -4 }, { -20237, 10, -4 }, { -3394, 10, -3 }, { -9085, 10, -4 }, { -14919, 10, -4 }, { -45939, 10, -4 }, { -30606, 10, -4 }, { -24752, 10, -4 }, { -33372, 10, -4 }, { -43621, 10, -4 }, { -22046, 10, -4 }, { -29606, 10, -4 }, { -9255, 10, -4 }, { -16927, 10, -4 }, { 1918, 10, -4 }, { -6233, 10, -4 }, { 26092, 10, -4 } }, y { { -2321, 10, -4 }, { 40987, 10, -4 }, { 25513, 10, -4 }, { -10294, 10, -4 }, { -7916, 10, -4 }, { -2554, 10, -4 }, { -18485, 10, -4 }, { -10701, 10, -4 }, { -24435, 10, -4 }, { -12418, 10, -4 }, { -6431, 10, -4 }, { -19298, 10, -4 }, { -16986, 10, -4 }, { -109, 10, -2 }, { -695, 10, -3 }, { -21765, 10, -4 }, { -79, 10, -4 }, { -15772, 10, -4 }, { 12742, 10, -4 }, { 2181, 10, -3 }, { 22246, 10, -4 }, { 31749, 10, -4 }, { 32258, 10, -4 }, { -19818, 10, -4 }, { -996, 10, -4 }, { 6224, 10, -4 }, { 176, 10, -3 }, { -26688, 10, -4 }, { -14309, 10, -4 }, { -15472, 10, -4 }, { -33479, 10, -4 }, { -18477, 10, -4 }, { -386, 10, -4 }, { 412, 10, -4 }, { -24627, 10, -4 }, { -23205, 10, -4 }, { -23673, 10, -4 }, { -4848, 10, -4 }, { -4192, 10, -4 }, { -352, 10, -4 }, { -10028, 10, -4 }, { -28356, 10, -4 }, { -27973, 10, -4 }, { -5835, 10, -4 }, { -9387, 10, -4 }, { -9747, 10, -4 }, { -2371, 10, -3 }, { 16886, 10, -4 }, { 19555, 10, -4 }, { 31913, 10, -4 }, { 1215, 10, -3 }, { 25094, 10, -4 }, { 28508, 10, -4 }, { 4188, 10, -3 }, { 412, 10, -2 } }, z { { 29804, 10, -4 }, { -3408, 10, -4 }, { -17163, 10, -4 }, { 19748, 10, -4 }, { 19655, 10, -4 }, { 10707, 10, -4 }, { 24721, 10, -4 }, { 11, 10, -4 }, { 14183, 10, -4 }, { -12383, 10, -4 }, { -17225, 10, -4 }, { 10667, 10, -4 }, { -20942, 10, -4 }, { -26099, 10, -4 }, { 16828, 10, -4 }, { -2941, 10, -3 }, { 7438, 10, -4 }, { -34141, 10, -4 }, { 368, 10, -3 }, { 8405, 10, -4 }, { -1182, 10, -4 }, { 3061, 10, -4 }, { -6955, 10, -4 }, { 22885, 10, -4 }, { 12634, 10, -4 }, { 6561, 10, -4 }, { 16837, 10, -4 }, { 29335, 10, -4 }, { 32887, 10, -4 }, { 2667, 10, -4 }, { 9254, 10, -4 }, { -19412, 10, -4 }, { -26096, 10, -4 }, { -10026, 10, -4 }, { 3181, 10, -4 }, { -12154, 10, -4 }, { -28605, 10, -4 }, { -35018, 10, -4 }, { -185, 10, -2 }, { 20495, 10, -4 }, { 25587, 10, -4 }, { -37216, 10, -4 }, { -20573, 10, -4 }, { 3566, 10, -4 }, { -26412, 10, -4 }, { -43163, 10, -4 }, { -36469, 10, -4 }, { -3252, 10, -4 }, { 18584, 10, -4 }, { 9113, 10, -4 }, { -2213, 10, -4 }, { -11184, 10, -4 }, { 12677, 10, -4 }, { 4152, 10, -4 }, { -9974, 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 "0269D6AC00000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 132687, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "12104220 1 17823129022637171906", "13615921 28 18260835928971036964", "20600515 1 17900290552807071708", "20905425 154 17903662991445544457", "23419403 2 17679856291736978822", "35225 105 17758650288253715852", "3524813 1 17559400145279559734", "3797600 57 16160809320598128305", "445580 8 17464283550592840489", "550186 7 17977680705942472934", "58250162 1 17467931670001592945" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 564, 10, -2 }, { 413, 10, -2 }, { 364, 10, -2 }, { 22, 10, -2 }, { 41, 10, -1 }, { -33, 10, -2 }, { -56, 10, -2 }, { 94, 10, -2 }, { -77, 10, -2 }, { -284, 10, -2 }, { -4, 10, -2 }, { -28, 10, -1 }, { -65, 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 { 870098, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2785, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 5, 95, 37, 50, 21, 84, 90, 56, 73, 130, 17, 7, 149, 2, 91, 108, 124, 29, 123, 111, 132, 137, 81, 138, 33, 28, 39, 54, 116, 121, 113, 30, 66, 18, 57, 31, 46, 83, 6, 63, 4, 142, 67, 158, 126, 23, 145, 98, 68, 3, 15, 136, 120, 48, 22, 122, 79, 143, 92, 53, 62, 102, 112, 25, 129, 72, 117, 9, 125, 94, 155, 160, 49, 74, 140, 41, 141, 60, 34, 64, 59, 27, 93, 96, 119, 100, 77, 14, 86, 128, 65, 58, 153, 156, 159, 127, 87, 52, 82, 154, 101, 97, 75, 69, 99, 135, 55, 114, 115, 109, 8, 103, 16, 105, 148, 133, 40, 131, 152, 35, 80, 88, 144, 139, 13, 1, 150, 43, 24, 71, 76, 78, 12, 19, 89, 70, 157, 118, 32, 104, 26, 151, 42, 106, 44, 10, 45, 85, 20, 161, 61, 147, 36, 11, 51, 47, 38, 107, 134, 110, 146 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.3", "10 -0.29", "11 0.14", "12 -0.29", "15 0.28", "17 -0.29", "19 -0.29", "2 -0.65", "20 0.14", "22 0.06", "23 0.66", "24 0.1", "25 0.1", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "35 0.15", "4 -0.05", "44 0.15", "48 0.15", "5 -0.05", "55 0.5", "6 0.23", "7 0.23", "8 -0.29", "9 -0.29" } }, { 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 { 146, 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 { "7", "1 1 acceptor", "1 18 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 23 anion", "4 19 20 21 22 hydrophobe", "5 10 11 13 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }