PC-Compounds ::= { { id { id cid 659170 }, 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, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 17, 17, 17, 18, 18, 18 }, aid2 { 5, 9, 16, 10, 16, 33, 19, 6, 12, 13, 7, 20, 21, 8, 15, 9, 10, 22, 23, 11, 14, 24, 25, 26, 27, 28, 29, 30, 31, 17, 18, 32, 16, 19, 34, 35, 36, 37, 38, 39 }, order { single, single, double, single, single, single, triple, 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, 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 { { -1334, 10, -3 }, { 7877, 10, -4 }, { 15878, 10, -4 }, { -25353, 10, -4 }, { -24459, 10, -4 }, { -20171, 10, -4 }, { -7986, 10, -4 }, { 2761, 10, -4 }, { -768, 10, -4 }, { 14374, 10, -4 }, { 26374, 10, -4 }, { -33561, 10, -4 }, { -31918, 10, -4 }, { 36176, 10, -4 }, { -6662, 10, -4 }, { 6207, 10, -4 }, { 29583, 10, -4 }, { 41948, 10, -4 }, { -1696, 10, -3 }, { -17546, 10, -4 }, { -2867, 10, -3 }, { 6472, 10, -4 }, { -1236, 10, -4 }, { 31583, 10, -4 }, { 23311, 10, -4 }, { -36684, 10, -4 }, { -2824, 10, -3 }, { -42521, 10, -4 }, { -2545, 10, -3 }, { -35025, 10, -4 }, { -40823, 10, -4 }, { 44408, 10, -4 }, { 24708, 10, -4 }, { 21962, 10, -4 }, { 37151, 10, -4 }, { 25164, 10, -4 }, { 46024, 10, -4 }, { 34599, 10, -4 }, { 50182, 10, -4 } }, y { { 2347, 10, -3 }, { -33887, 10, -4 }, { -12444, 10, -4 }, { -32876, 10, -4 }, { 15805, 10, -4 }, { 4117, 10, -4 }, { -2991, 10, -4 }, { 6176, 10, -4 }, { 20757, 10, -4 }, { 1214, 10, -4 }, { 9217, 10, -4 }, { 25414, 10, -4 }, { 10592, 10, -4 }, { 1168, 10, -3 }, { -16328, 10, -4 }, { -21784, 10, -4 }, { 18972, 10, -4 }, { -1662, 10, -4 }, { -25445, 10, -4 }, { 7942, 10, -4 }, { -2618, 10, -4 }, { 27343, 10, -4 }, { 23722, 10, -4 }, { 42, 10, -2 }, { 18861, 10, -4 }, { 33794, 10, -4 }, { 29818, 10, -4 }, { 20358, 10, -4 }, { 4211, 10, -4 }, { 18883, 10, -4 }, { 4856, 10, -4 }, { 17869, 10, -4 }, { -15899, 10, -4 }, { 12948, 10, -4 }, { 21403, 10, -4 }, { 28442, 10, -4 }, { -7463, 10, -4 }, { -7796, 10, -4 }, { 159, 10, -4 } }, z { { 594, 10, -3 }, { 5383, 10, -4 }, { 714, 10, -3 }, { -8083, 10, -4 }, { 983, 10, -4 }, { -8185, 10, -4 }, { -2739, 10, -4 }, { 1162, 10, -4 }, { -308, 10, -4 }, { 5856, 10, -4 }, { 9987, 10, -4 }, { -6734, 10, -4 }, { 13339, 10, -4 }, { -1562, 10, -4 }, { -1419, 10, -4 }, { 3978, 10, -4 }, { -13302, 10, -4 }, { -6345, 10, -4 }, { -5092, 10, -4 }, { -18154, 10, -4 }, { -9764, 10, -4 }, { 4522, 10, -4 }, { -10856, 10, -4 }, { 18258, 10, -4 }, { 14199, 10, -4 }, { -396, 10, -4 }, { -15244, 10, -4 }, { -10482, 10, -4 }, { 19465, 10, -4 }, { 19802, 10, -4 }, { 10565, 10, -4 }, { 222, 10, -3 }, { 10791, 10, -4 }, { -18328, 10, -4 }, { -20854, 10, -4 }, { -10071, 10, -4 }, { 2001, 10, -4 }, { -11652, 10, -4 }, { -13348, 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 "000A0EE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 482395, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 40624, 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 { "104564 63 18266177416868084355", "10967382 1 18194957444278585144", "1100329 8 18196940096347004169", "116883 192 18053667155299543678", "12173636 292 18337107972817057804", "12553582 1 17762062442365675518", "12592029 89 18263094227212711400", "12788726 201 18120935272439183258", "13027679 85 17399523814612356007", "13140716 1 18337662053742114786", "13583140 156 16950554450548283225", "14790565 3 18120104033285880045", "15279307 12 18410291376313936890", "15309172 13 18339086994894371257", "16752209 62 18265321992315606774", "16945 1 18268133284707698384", "17134986 127 18335139739782143540", "19591789 44 18411708655445179595", "20261772 1 18267602358320612747", "20510252 161 18125151882146119984", "20600515 1 17180206386351690256", "20645476 183 18335981974015125997", "20645477 70 17903349317563531349", "20671657 1 18267016151082502842", "20739085 24 17476091120163933586", "20871999 31 18268155438529020828", "21029758 11 17764017369533897447", "21041028 32 17689733264882597371", "21160774 45 18410849993236304213", "21524375 3 18412267198709069824", "2255824 54 17835237844560080585", "22802520 49 18059576935946527044", "2334 1 18337663234773731234", "23419403 2 17047458791139428627", "23557571 272 18055921146026902944", "23558518 356 18189616206296944066", "23559900 14 17688580572932494577", "2748010 2 17257632436238578738", "3060560 45 18189900807983693572", "458136 41 18266478519581405521", "7164475 11 18266177421326257524", "7364860 26 17978791207900773112", "81228 2 18050564341817243312", "8272917 22 17908422451213214909" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36931, 10, -2 }, { 577, 10, -2 }, { 373, 10, -2 }, { 106, 10, -2 }, { 302, 10, -2 }, { 275, 10, -2 }, { -2, 10, -2 }, { -298, 10, -2 }, { 8, 10, -1 }, { -238, 10, -2 }, { 42, 10, -2 }, { -1, 10, -2 }, { -21, 10, -2 }, { -83, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 773612, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2072, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "15", "1 -0.56", "10 -0.03", "11 0.14", "15 0.08", "16 0.62", "19 0.49", "2 -0.57", "3 -0.54", "33 0.37", "4 -0.56", "5 0.28", "6 0.14", "7 -0.14", "8 -0.14", "9 0.42" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 28, 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 donor", "1 4 acceptor", "3 14 17 18 hydrophobe", "3 5 12 13 hydrophobe", "6 1 5 6 7 8 9 rings", "6 3 7 8 10 15 16 rings" } } }, count { heavy-atom 19, 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 } } }