PC-Compounds ::= { { id { id cid 70073194 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 6, 10, 32, 10, 5, 7, 10, 17, 6, 18, 19, 8, 20, 9, 21, 22, 11, 23, 24, 12, 13, 25, 26, 27, 14, 28, 15, 29, 16, 30, 16, 31, 33 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 10, below 17, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 20, 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 }, conformers { { x { { 40603, 10, -4 }, { 8698, 10, -4 }, { 4731, 10, -4 }, { 7861, 10, -4 }, { 13797, 10, -4 }, { 28209, 10, -4 }, { -5806, 10, -4 }, { 32473, 10, -4 }, { -16842, 10, -4 }, { 6851, 10, -4 }, { 24789, 10, -4 }, { -18739, 10, -4 }, { -25137, 10, -4 }, { -28932, 10, -4 }, { -35328, 10, -4 }, { -37227, 10, -4 }, { 14768, 10, -4 }, { 738, 10, -3 }, { 13295, 10, -4 }, { 2991, 10, -3 }, { -9164, 10, -4 }, { -4511, 10, -4 }, { 43151, 10, -4 }, { 31262, 10, -4 }, { 14313, 10, -4 }, { 25166, 10, -4 }, { 2921, 10, -3 }, { -12373, 10, -4 }, { -23787, 10, -4 }, { -30413, 10, -4 }, { -41789, 10, -4 }, { 8075, 10, -4 }, { -45165, 10, -4 } }, y { { 777, 10, -4 }, { 30159, 10, -4 }, { 10673, 10, -4 }, { 10275, 10, -4 }, { -3986, 10, -4 }, { -4512, 10, -4 }, { 10537, 10, -4 }, { -18481, 10, -4 }, { 2556, 10, -4 }, { 16708, 10, -4 }, { -23289, 10, -4 }, { -10832, 10, -4 }, { 8577, 10, -4 }, { -18198, 10, -4 }, { 1212, 10, -4 }, { -12177, 10, -4 }, { 16435, 10, -4 }, { -9891, 10, -4 }, { -874, 10, -3 }, { 2763, 10, -4 }, { 20956, 10, -4 }, { 7014, 10, -4 }, { -18399, 10, -4 }, { -25788, 10, -4 }, { -25395, 10, -4 }, { -15879, 10, -4 }, { -32577, 10, -4 }, { -15642, 10, -4 }, { 19005, 10, -4 }, { -28621, 10, -4 }, { 5901, 10, -4 }, { 34243, 10, -4 }, { -17911, 10, -4 } }, z { { -15083, 10, -4 }, { 649, 10, -3 }, { 17399, 10, -4 }, { -6818, 10, -4 }, { -6003, 10, -4 }, { -654, 10, -4 }, { -14002, 10, -4 }, { 4032, 10, -4 }, { -7467, 10, -4 }, { 6961, 10, -4 }, { 16268, 10, -4 }, { -10892, 10, -4 }, { 1993, 10, -4 }, { -4858, 10, -4 }, { 8029, 10, -4 }, { 4603, 10, -4 }, { -12719, 10, -4 }, { 605, 10, -4 }, { -15883, 10, -4 }, { 734, 10, -3 }, { -14951, 10, -4 }, { -24324, 10, -4 }, { 6573, 10, -4 }, { -4063, 10, -4 }, { 13957, 10, -4 }, { 24315, 10, -4 }, { 20025, 10, -4 }, { -18268, 10, -4 }, { 474, 10, -3 }, { -7529, 10, -4 }, { 15392, 10, -4 }, { 15387, 10, -4 }, { 9301, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042D3B6A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 309364, 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 { 30505, 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 { "11578080 2 18189315940601794564", "12202030 40 18115285839666311437", "12251169 10 18059865003740254863", "12382932 28 18129660785947584471", "12506688 2 18336824204301417450", "12553582 1 18341891883268652318", "12824470 246 18188208706442744379", "14251745 187 17531817985653532890", "14787075 74 18266181819705350748", "15375462 189 18408606950481192234", "16945 1 18201155451464671221", "17804303 29 18342749537162006831", "17841504 4 18343016743998935957", "18522851 12 18408890615801767582", "19422 9 18114750338759311975", "20231682 184 10231756677934037865", "20281407 28 18333447638277825357", "20281475 54 18333449837248541222", "20291156 8 18262234396414600194", "21501502 16 17701824504100569493", "21731516 1 18336536162134925959", "22445834 79 18339644550611201943", "2255824 54 18192152809333670644", "23402539 116 16153426138946624644", "23598294 1 17984713220673008600", "5902787 121 18342454846291383814", "7364860 26 17986677184283752476", "81228 2 17556858027452434784", "83771 10 18187368731093267853" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 32348, 10, -2 }, { 681, 10, -2 }, { 241, 10, -2 }, { 151, 10, -2 }, { 23, 10, -2 }, { 9, 10, -2 }, { 15, 10, -2 }, { -339, 10, -2 }, { -64, 10, -2 }, { 89, 10, -2 }, { 96, 10, -2 }, { 64, 10, -2 }, { 5, 10, -2 }, { -88, 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 { 634702, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1974, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 74, 115, 76, 64, 127, 77, 120, 54, 122, 17, 116, 109, 58, 117, 70, 49, 106, 129, 8, 112, 111, 126, 123, 18, 15, 89, 85, 56, 99, 63, 65, 88, 28, 67, 118, 96, 128, 29, 30, 14, 132, 108, 11, 104, 110, 102, 124, 133, 26, 100, 12, 92, 131, 3, 82, 57, 90, 7, 81, 13, 42, 22, 27, 24, 4, 48, 46, 87, 38, 61, 94, 66, 86, 2, 6, 25, 31, 80, 130, 73, 45, 72, 16, 21, 10, 47, 20, 34, 98, 32, 19, 95, 75, 114, 37, 60, 36, 84, 40, 119, 121, 55, 125, 41, 43, 101, 78, 93, 44, 83, 35, 59, 71, 5, 113, 50, 62, 33, 52, 79, 23, 53, 51, 68, 105, 69, 9, 97, 103, 39, 107, 91 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.23", "10 0.66", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.65", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.5", "33 0.15", "4 0.06", "6 0.23", "7 0.14", "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 { 6, 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 hydrophobe", "1 11 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 10 anion", "6 9 12 13 14 15 16 rings" } } }, count { heavy-atom 16, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }