PC-Compounds ::= { { id { id cid 51041672 }, 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, 56, 57 }, element { s, o, o, o, o, o, 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, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 5, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 28, 29, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 34 }, aid2 { 3, 4, 7, 17, 14, 28, 18, 21, 8, 10, 9, 13, 35, 11, 14, 11, 36, 37, 12, 15, 18, 19, 20, 16, 16, 21, 38, 23, 24, 22, 26, 39, 27, 40, 25, 25, 41, 30, 42, 31, 43, 44, 29, 45, 29, 46, 33, 47, 48, 49, 32, 50, 32, 51, 34, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 7, top 9, bottom 13, below 35, parity any, type tetrahedral } }, 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, 56, 57 }, conformers { { x { { -28277, 10, -4 }, { 9277, 10, -4 }, { -30253, 10, -4 }, { -38046, 10, -4 }, { 21779, 10, -4 }, { 54106, 10, -4 }, { -12828, 10, -4 }, { -9241, 10, -4 }, { 5517, 10, -4 }, { -1002, 10, -4 }, { 1026, 10, -3 }, { 23633, 10, -4 }, { -13024, 10, -4 }, { 13887, 10, -4 }, { 32169, 10, -4 }, { 27304, 10, -4 }, { -26348, 10, -4 }, { 28872, 10, -4 }, { -1647, 10, -3 }, { -13067, 10, -4 }, { 46452, 10, -4 }, { 43224, 10, -4 }, { -29335, 10, -4 }, { -21835, 10, -4 }, { 51327, 10, -4 }, { -19962, 10, -4 }, { -16557, 10, -4 }, { 15746, 10, -4 }, { -20005, 10, -4 }, { -27809, 10, -4 }, { -20309, 10, -4 }, { -23296, 10, -4 }, { 5783, 10, -4 }, { -21671, 10, -4 }, { -14318, 10, -4 }, { -258, 10, -3 }, { 1296, 10, -4 }, { 3426, 10, -3 }, { -16689, 10, -4 }, { -10295, 10, -4 }, { 47017, 10, -4 }, { -3294, 10, -3 }, { -19571, 10, -4 }, { 61828, 10, -4 }, { -22687, 10, -4 }, { -16563, 10, -4 }, { 24117, 10, -4 }, { 19407, 10, -4 }, { -22726, 10, -4 }, { -30199, 10, -4 }, { -16828, 10, -4 }, { 10435, 10, -4 }, { -2731, 10, -4 }, { 1765, 10, -4 }, { -19064, 10, -4 }, { -13626, 10, -4 }, { -30976, 10, -4 } }, y { { -6779, 10, -4 }, { 23127, 10, -4 }, { -13664, 10, -4 }, { 284, 10, -3 }, { -23941, 10, -4 }, { 141, 10, -3 }, { 295, 10, -4 }, { 9277, 10, -4 }, { 7045, 10, -4 }, { -8467, 10, -4 }, { -3158, 10, -4 }, { -7044, 10, -4 }, { 23688, 10, -4 }, { 13457, 10, -4 }, { -483, 10, -4 }, { 9692, 10, -4 }, { -19084, 10, -4 }, { -17826, 10, -4 }, { 32016, 10, -4 }, { 28652, 10, -4 }, { -4161, 10, -4 }, { -2116, 10, -3 }, { -16025, 10, -4 }, { -31843, 10, -4 }, { -14873, 10, -4 }, { 45308, 10, -4 }, { 41942, 10, -4 }, { 24423, 10, -4 }, { 50271, 10, -4 }, { -25728, 10, -4 }, { -41546, 10, -4 }, { -38489, 10, -4 }, { 29691, 10, -4 }, { -48865, 10, -4 }, { 5748, 10, -4 }, { -18942, 10, -4 }, { -7376, 10, -4 }, { 14713, 10, -4 }, { 28254, 10, -4 }, { 22455, 10, -4 }, { -29022, 10, -4 }, { -6189, 10, -4 }, { -34518, 10, -4 }, { -17511, 10, -4 }, { 5178, 10, -3 }, { 45819, 10, -4 }, { 31428, 10, -4 }, { 14771, 10, -4 }, { 60619, 10, -4 }, { -23236, 10, -4 }, { -51464, 10, -4 }, { 30909, 10, -4 }, { 22867, 10, -4 }, { 39354, 10, -4 }, { -44318, 10, -4 }, { -55857, 10, -4 }, { -54504, 10, -4 } }, z { { -13762, 10, -4 }, { 17527, 10, -4 }, { -26378, 10, -4 }, { -9014, 10, -4 }, { -24335, 10, -4 }, { 9833, 10, -4 }, { -13528, 10, -4 }, { -1901, 10, -4 }, { 175, 10, -4 }, { -16553, 10, -4 }, { -8201, 10, -4 }, { -7774, 10, -4 }, { -4489, 10, -4 }, { 9173, 10, -4 }, { 1208, 10, -4 }, { 9633, 10, -4 }, { -1222, 10, -4 }, { -16447, 10, -4 }, { 6156, 10, -4 }, { -17524, 10, -4 }, { 2055, 10, -4 }, { -15356, 10, -4 }, { 12056, 10, -4 }, { -4595, 10, -4 }, { -6844, 10, -4 }, { 3767, 10, -4 }, { -19914, 10, -4 }, { 30193, 10, -4 }, { -9269, 10, -4 }, { 2196, 10, -3 }, { 5308, 10, -4 }, { 18585, 10, -4 }, { 40301, 10, -4 }, { 29175, 10, -4 }, { 7121, 10, -4 }, { -14182, 10, -4 }, { -27201, 10, -4 }, { 16301, 10, -4 }, { 16347, 10, -4 }, { -26005, 10, -4 }, { -21794, 10, -4 }, { 14928, 10, -4 }, { -14878, 10, -4 }, { -622, 10, -3 }, { 12052, 10, -4 }, { -3006, 10, -3 }, { 29256, 10, -4 }, { 33911, 10, -4 }, { -11131, 10, -4 }, { 32265, 10, -4 }, { 2549, 10, -4 }, { 50123, 10, -4 }, { 41239, 10, -4 }, { 37074, 10, -4 }, { 38793, 10, -4 }, { 26656, 10, -4 }, { 30367, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.09.21" }, value sval "030AD58800000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 953106, 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 { 50864, 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 { "10190108 129 17901973863156562097", "10305334 12 17045356443597934906", "10675989 125 17260742950750358076", "107951 10 17976830787168790839", "11488393 25 17394173565251511036", "12156800 1 13921972667183683507", "12160290 23 17912676542756404477", "12202916 173 17258437656770295933", "12403259 327 16886893990452779105", "12786520 15 17559980846432853879", "12788726 201 18265032692119310623", "14363568 33 17471869467933178900", "14955137 171 17471851879853139472", "15324884 4 17908963741108277928", "15361156 5 18342182159065668326", "15463212 79 17974281024041383788", "15775530 1 17912891042187973592", "17974551 9 17984448448982439859", "19315092 285 16125534986129738487", "20600515 1 17752455884514283189", "20739085 24 17838058469921653896", "21049683 118 17765689361557951800", "21796203 349 17467950752890033746", "22956985 138 17104530342607096634", "24893989 43 13580305103263843464", "24941158 1 16672792799635405107", "283562 15 18263356985355046365", "3298306 158 17326343121091861591", "3380486 145 17917714612366799494", "3380486 77 17320087157902660653", "3552219 110 17694827203849572084", "4058900 60 17330011096430849308", "44802255 64 17321585620557980430", "5265222 85 17467666722523911366", "59444896 2 16396702006928375740" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 66923, 10, -2 }, { 728, 10, -2 }, { 696, 10, -2 }, { 307, 10, -2 }, { 967, 10, -2 }, { 275, 10, -2 }, { 244, 10, -2 }, { -581, 10, -2 }, { -79, 10, -2 }, { -807, 10, -2 }, { 224, 10, -2 }, { -39, 10, -2 }, { 5, 10, -1 }, { 426, 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 { 14686, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3615, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.09.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 12, 23, 18, 5, 4, 8, 19, 17, 6, 21, 20, 22, 9, 16, 15, 11, 7, 14, 10, 13, 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 1.45", "10 0.5", "11 -0.14", "12 0.09", "13 -0.14", "14 0.08", "15 0.09", "16 -0.15", "17 -0.01", "18 0.47", "19 -0.15", "2 -0.36", "20 -0.15", "21 0.47", "22 -0.14", "23 -0.15", "24 -0.15", "25 -0.14", "26 -0.15", "27 -0.15", "28 0.28", "29 -0.15", "3 -0.65", "30 -0.15", "31 -0.15", "32 -0.14", "34 0.14", "38 0.15", "39 0.15", "4 -0.65", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "49 0.15", "5 -0.57", "50 0.15", "51 0.15", "6 -0.57", "7 -0.85", "8 0.64", "9 -0.14" } }, { 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 { 56, 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 { "10", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 7 8 9 10 11 rings", "6 12 15 18 21 22 25 rings", "6 13 19 20 26 27 29 rings", "6 17 23 24 30 31 32 rings", "6 9 11 12 14 15 16 rings" } } }, count { heavy-atom 34, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }