PC-Compounds ::= { { id { id cid 117459 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 18, 18, 19, 19 }, aid2 { 17, 18, 47, 19, 48, 14, 15, 17, 6, 7, 20, 21, 8, 22, 23, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 13, 32, 33, 16, 34, 35, 36, 37, 18, 38, 39, 19, 40, 41, 17, 42, 43, 44, 45, 46 }, order { 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, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 10, lbottom 34, right 16, rtop 17, rbottom 42, parity any, 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 }, conformers { { x { { 33232, 10, -4 }, { 43495, 10, -4 }, { 38454, 10, -4 }, { 39372, 10, -4 }, { -42205, 10, -4 }, { -31039, 10, -4 }, { -55985, 10, -4 }, { -17355, 10, -4 }, { -66982, 10, -4 }, { -659, 10, -3 }, { -80608, 10, -4 }, { 6777, 10, -4 }, { -91358, 10, -4 }, { 52536, 10, -4 }, { 36545, 10, -4 }, { 17685, 10, -4 }, { 30663, 10, -4 }, { 52266, 10, -4 }, { 41096, 10, -4 }, { -43113, 10, -4 }, { -39211, 10, -4 }, { -30405, 10, -4 }, { -33728, 10, -4 }, { -54979, 10, -4 }, { -59185, 10, -4 }, { -1795, 10, -3 }, { -14658, 10, -4 }, { -63986, 10, -4 }, { -67837, 10, -4 }, { -9302, 10, -4 }, { -608, 10, -3 }, { -80007, 10, -4 }, { -83457, 10, -4 }, { 7333, 10, -4 }, { -88948, 10, -4 }, { -101016, 10, -4 }, { -92424, 10, -4 }, { 59753, 10, -4 }, { 55752, 10, -4 }, { 41518, 10, -4 }, { 25859, 10, -4 }, { 17168, 10, -4 }, { 62268, 10, -4 }, { 48737, 10, -4 }, { 51851, 10, -4 }, { 35903, 10, -4 }, { 4362, 10, -3 }, { 41524, 10, -4 } }, y { { 17436, 10, -4 }, { 24319, 10, -4 }, { -37672, 10, -4 }, { -81, 10, -3 }, { 3826, 10, -4 }, { -51, 10, -4 }, { -2201, 10, -4 }, { 5602, 10, -4 }, { 1116, 10, -4 }, { 1363, 10, -4 }, { -4753, 10, -4 }, { 7206, 10, -4 }, { -426, 10, -4 }, { 4673, 10, -4 }, { -13935, 10, -4 }, { -237, 10, -4 }, { 6374, 10, -4 }, { 13323, 10, -4 }, { -25152, 10, -4 }, { 14759, 10, -4 }, { 812, 10, -4 }, { -10992, 10, -4 }, { 3421, 10, -4 }, { -13112, 10, -4 }, { 1157, 10, -4 }, { 16549, 10, -4 }, { 2108, 10, -4 }, { -2556, 10, -4 }, { 12025, 10, -4 }, { 4863, 10, -4 }, { -9584, 10, -4 }, { -15695, 10, -4 }, { -1488, 10, -4 }, { 18052, 10, -4 }, { -3757, 10, -4 }, { -4752, 10, -4 }, { 10468, 10, -4 }, { -349, 10, -3 }, { 10772, 10, -4 }, { -14725, 10, -4 }, { -14942, 10, -4 }, { -11029, 10, -4 }, { 17219, 10, -4 }, { 7679, 10, -4 }, { -24507, 10, -4 }, { -24874, 10, -4 }, { 29638, 10, -4 }, { -44584, 10, -4 } }, z { { -1137, 10, -3 }, { 15042, 10, -4 }, { 4464, 10, -4 }, { 1647, 10, -4 }, { 205, 10, -4 }, { -9538, 10, -4 }, { -2722, 10, -4 }, { -5666, 10, -4 }, { 7408, 10, -4 }, { -15689, 10, -4 }, { 3715, 10, -4 }, { -12108, 10, -4 }, { 13568, 10, -4 }, { 4646, 10, -4 }, { 7421, 10, -4 }, { -9805, 10, -4 }, { -6596, 10, -4 }, { 17113, 10, -4 }, { -1734, 10, -4 }, { 387, 10, -4 }, { 10324, 10, -4 }, { -10032, 10, -4 }, { -19589, 10, -4 }, { -3328, 10, -4 }, { -12667, 10, -4 }, { -5204, 10, -4 }, { 4379, 10, -4 }, { 17301, 10, -4 }, { 8213, 10, -4 }, { -25721, 10, -4 }, { -16152, 10, -4 }, { 3535, 10, -4 }, { -6354, 10, -4 }, { -11577, 10, -4 }, { 23713, 10, -4 }, { 10775, 10, -4 }, { 13684, 10, -4 }, { 5753, 10, -4 }, { -3878, 10, -4 }, { 17169, 10, -4 }, { 9602, 10, -4 }, { -1044, 10, -3 }, { 19243, 10, -4 }, { 25802, 10, -4 }, { -3683, 10, -4 }, { -11361, 10, -4 }, { 23181, 10, -4 }, { -1647, 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 "0001CAD300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 163539, 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 { 30449, 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 { "10 15 17560805450932868117", "10316853 100 17749396940224070531", "10638233 991 9871752395436901279", "106641 1 17167854306050140128", "125118 31 16199881596505915737", "12596602 18 17846495984429715723", "13073987 5 18339923723638662985", "13533116 47 18411419483876498971", "13685833 64 16443066114896326325", "14251757 52 16630525163361024433", "14252887 29 18187355494663418636", "14598715 104 15051173356285411307", "15183329 4 15285361704696545661", "15475509 35 18189052014966787434", "1768 124 18260550035217368059", "20165401 70 18335983087045522059", "20281389 69 17917716786533114617", "20397935 70 18259988154066835607", "21130983 4 16128661860271771677", "220451 1 18342738537719224071", "22224240 67 17989489641556110135", "3060560 45 10087643741270949324", "312425 54 18411982481818424107", "33532 11 14851601107796178809", "3663271 9 18202563991091560899", "4340502 62 18410852187458261702", "5104073 3 18270117903597111473", "6438161 24 12901534771761889209" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36842, 10, -2 }, { 2274, 10, -2 }, { 219, 10, -2 }, { 147, 10, -2 }, { 5504, 10, -2 }, { 216, 10, -2 }, { 14, 10, -2 }, { 152, 10, -2 }, { 1267, 10, -2 }, { -624, 10, -2 }, { 65, 10, -2 }, { -58, 10, -2 }, { -56, 10, -2 }, { 73, 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 { 683763, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2307, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 73, 12, 7, 71, 69, 21, 11, 27, 20, 17, 25, 43, 61, 35, 44, 36, 24, 42, 70, 62, 5, 38, 22, 47, 13, 3, 45, 74, 66, 68, 65, 67, 60, 56, 48, 40, 51, 31, 6, 23, 46, 34, 29, 15, 58, 10, 18, 49, 75, 53, 41, 76, 50, 59, 77, 33, 28, 16, 39, 32, 57, 52, 30, 8, 14, 55, 63, 37, 54, 9, 2, 26, 64, 4, 72, 19 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.57", "10 0.14", "12 -0.29", "14 0.3", "15 0.3", "16 -0.14", "17 0.62", "18 0.28", "19 0.28", "2 -0.68", "3 -0.68", "34 0.15", "4 -0.66", "42 0.15", "47 0.4", "48 0.4" } }, { 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 { 13, 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 { "6", "1 1 acceptor", "1 13 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor" } } }, count { heavy-atom 19, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }