PC-Compound ::= { id { id cid 4191964 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27 }, aid2 { 12, 23, 12, 28, 46, 5, 6, 12, 7, 9, 8, 10, 13, 14, 15, 16, 11, 29, 11, 30, 31, 17, 32, 18, 33, 19, 34, 20, 35, 21, 36, 21, 37, 22, 38, 22, 39, 40, 41, 24, 25, 26, 42, 27, 43, 28, 44, 28, 45 }, order { single, single, double, single, single, double, single, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { -517, 10, -4 }, { -184, 10, -4 }, { -4115, 10, -4 }, { 1032, 10, -4 }, { -10611, 10, -4 }, { 1353, 10, -3 }, { -23732, 10, -4 }, { 25801, 10, -4 }, { -9686, 10, -4 }, { 1442, 10, -3 }, { 2813, 10, -4 }, { 97, 10, -4 }, { -2987, 10, -3 }, { -30236, 10, -4 }, { 31483, 10, -4 }, { 31843, 10, -4 }, { -42511, 10, -4 }, { -42878, 10, -4 }, { 4327, 10, -3 }, { 4363, 10, -3 }, { -49016, 10, -4 }, { 49345, 10, -4 }, { -1426, 10, -4 }, { 10194, 10, -4 }, { -1391, 10, -3 }, { 9282, 10, -4 }, { -14821, 10, -4 }, { -3225, 10, -4 }, { -1862, 10, -3 }, { 24075, 10, -4 }, { 3506, 10, -4 }, { -24933, 10, -4 }, { -25587, 10, -4 }, { 26863, 10, -4 }, { 27509, 10, -4 }, { -47288, 10, -4 }, { -47936, 10, -4 }, { 47712, 10, -4 }, { 48356, 10, -4 }, { -58855, 10, -4 }, { 58519, 10, -4 }, { 19927, 10, -4 }, { -22936, 10, -4 }, { 18352, 10, -4 }, { -24625, 10, -4 }, { -13501, 10, -4 } }, y { { 6982, 10, -4 }, { 3375, 10, -4 }, { 61014, 10, -4 }, { -15054, 10, -4 }, { -22589, 10, -4 }, { -21017, 10, -4 }, { -16723, 10, -4 }, { -1346, 10, -3 }, { -36118, 10, -4 }, { -34531, 10, -4 }, { -42082, 10, -4 }, { -875, 10, -4 }, { -16777, 10, -4 }, { -10996, 10, -4 }, { -6962, 10, -4 }, { -12717, 10, -4 }, { -11102, 10, -4 }, { -5321, 10, -4 }, { 321, 10, -4 }, { -5434, 10, -4 }, { -5373, 10, -4 }, { 1085, 10, -4 }, { 20682, 10, -4 }, { 27982, 10, -4 }, { 26342, 10, -4 }, { 41657, 10, -4 }, { 40017, 10, -4 }, { 47674, 10, -4 }, { -42175, 10, -4 }, { -39357, 10, -4 }, { -52605, 10, -4 }, { -21189, 10, -4 }, { -10852, 10, -4 }, { -7443, 10, -4 }, { -1773, 10, -3 }, { -11136, 10, -4 }, { -848, 10, -4 }, { 5408, 10, -4 }, { -4833, 10, -4 }, { -948, 10, -4 }, { 6762, 10, -4 }, { 23313, 10, -4 }, { 20397, 10, -4 }, { 47567, 10, -4 }, { 44582, 10, -4 }, { 63477, 10, -4 } }, z { { -7777, 10, -4 }, { 15255, 10, -4 }, { 2499, 10, -4 }, { 171, 10, -4 }, { -1496, 10, -4 }, { -1494, 10, -4 }, { 159, 10, -4 }, { 167, 10, -4 }, { -4837, 10, -4 }, { -4831, 10, -4 }, { -6502, 10, -4 }, { 3673, 10, -4 }, { 12684, 10, -4 }, { -1077, 10, -3 }, { -10766, 10, -4 }, { 12695, 10, -4 }, { 14281, 10, -4 }, { -9174, 10, -4 }, { -916, 10, -3 }, { 143, 10, -2 }, { 3351, 10, -4 }, { 3373, 10, -4 }, { -5176, 10, -4 }, { -4031, 10, -4 }, { -3856, 10, -4 }, { -1434, 10, -4 }, { -1258, 10, -4 }, { -46, 10, -4 }, { -6183, 10, -4 }, { -6171, 10, -4 }, { -9101, 10, -4 }, { 21311, 10, -4 }, { -20599, 10, -4 }, { -20598, 10, -4 }, { 21317, 10, -4 }, { 24034, 10, -4 }, { -1768, 10, -3 }, { -17666, 10, -4 }, { 2406, 10, -3 }, { 4595, 10, -4 }, { 4625, 10, -4 }, { -5112, 10, -4 }, { -4799, 10, -4 }, { -499, 10, -4 }, { -197, 10, -4 }, { 3156, 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 "003FF6DC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1045831, 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 { 30448, 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 { "10006869 2 18264474109884262034", "10162869 55 18342463669478822707", "10670039 82 18336279938062226966", "10930396 42 17837164429961998898", "1100329 8 18193841667847224414", "11578080 2 16838491010534494715", "12553582 1 18410578404688883070", "12788726 201 18334583421405614692", "13140716 1 18192713568680074234", "13583140 156 17896031225318843251", "13911987 19 18335697269133474966", "14363568 33 18119260694803093617", "14790565 3 18338811086000175245", "14955137 171 18193015882843581194", "15081414 286 18340216176678187911", "15927050 60 17690850381127379172", "1601671 61 18411142441290415003", "18785283 64 18120670277479087827", "20600515 1 18128832995800141350", "20642791 35 18193565682271546660", "21033648 29 17989202672609872859", "21796203 349 18046662080645817464", "22113638 7 18339922748185045943", "23558518 356 17759794845562107311", "23559900 14 15603433229615901964", "24771293 8 18129652127293294985", "350125 39 18196940968157481710", "352729 6 17976525131752939558", "469060 322 18339935830760782241", "6004065 56 18339066177952518871", "653340 110 18268707208345161728", "79837 15 17688864246732260848", "9777508 108 17690000037842920609" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55862, 10, -2 }, { 744, 10, -2 }, { 684, 10, -2 }, { 117, 10, -2 }, { 26, 10, -2 }, { 1073, 10, -2 }, { 28, 10, -2 }, { -362, 10, -2 }, { 138, 10, -2 }, { -38, 10, -2 }, { -84, 10, -2 }, { 1, 10, -2 }, { -41, 10, -2 }, { 4, 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 { 1249628, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2955, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 5, 4, 6, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "42", "1 -0.23", "10 -0.15", "11 -0.15", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 0.08", "24 -0.15", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.08", "29 0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 0.09", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.45", "9 -0.15" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "6", "1 2 acceptor", "1 3 donor", "6 23 24 25 26 27 28 rings", "6 4 5 6 9 10 11 rings", "6 7 13 14 17 18 21 rings", "6 8 15 16 19 20 22 rings" } } }, count { heavy-atom 28, 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 } }