PC-Compounds ::= { { id { id cid 1220 }, 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 }, element { o, n, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18 }, aid2 { 13, 43, 3, 9, 10, 4, 5, 19, 6, 20, 21, 7, 22, 23, 8, 24, 25, 8, 13, 14, 11, 26, 27, 12, 28, 29, 17, 30, 31, 18, 32, 33, 15, 16, 34, 16, 35, 36, 37, 38, 39, 40, 41, 42 }, order { 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, double, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 2, top 4, bottom 5, below 19, 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 }, conformers { { x { { 19818, 10, -4 }, { -21124, 10, -4 }, { -6846, 10, -4 }, { -2003, 10, -4 }, { 116, 10, -3 }, { 12641, 10, -4 }, { 16069, 10, -4 }, { 21454, 10, -4 }, { -23661, 10, -4 }, { -26053, 10, -4 }, { -38613, 10, -4 }, { -24267, 10, -4 }, { 2471, 10, -3 }, { 35382, 10, -4 }, { 38531, 10, -4 }, { 43864, 10, -4 }, { -41545, 10, -4 }, { -29519, 10, -4 }, { -4786, 10, -4 }, { -2463, 10, -4 }, { -8077, 10, -4 }, { -79, 10, -3 }, { -1055, 10, -4 }, { 16382, 10, -4 }, { 13293, 10, -4 }, { -18851, 10, -4 }, { -20643, 10, -4 }, { -21719, 10, -4 }, { -3688, 10, -3 }, { -44185, 10, -4 }, { -42679, 10, -4 }, { -29447, 10, -4 }, { -1377, 10, -3 }, { 39696, 10, -4 }, { 45256, 10, -4 }, { 54626, 10, -4 }, { -36494, 10, -4 }, { -38235, 10, -4 }, { -52302, 10, -4 }, { -24221, 10, -4 }, { -40205, 10, -4 }, { -28129, 10, -4 }, { 27238, 10, -4 } }, y { { -13564, 10, -4 }, { 1759, 10, -4 }, { 928, 10, -4 }, { 14085, 10, -4 }, { -2196, 10, -4 }, { 12902, 10, -4 }, { -769, 10, -4 }, { 6694, 10, -4 }, { 12324, 10, -4 }, { -11089, 10, -4 }, { 13395, 10, -4 }, { -21901, 10, -4 }, { -6536, 10, -4 }, { 7926, 10, -4 }, { -515, 10, -3 }, { 2057, 10, -4 }, { 24469, 10, -4 }, { -35333, 10, -4 }, { -6588, 10, -4 }, { 2238, 10, -3 }, { 16894, 10, -4 }, { -12523, 10, -4 }, { 4375, 10, -4 }, { 22886, 10, -4 }, { 6715, 10, -4 }, { 10717, 10, -4 }, { 22151, 10, -4 }, { -14106, 10, -4 }, { -10753, 10, -4 }, { 153, 10, -2 }, { 4327, 10, -4 }, { -19094, 10, -4 }, { -23669, 10, -4 }, { 13493, 10, -4 }, { -9626, 10, -4 }, { 3116, 10, -4 }, { 22616, 10, -4 }, { 34183, 10, -4 }, { 25091, 10, -4 }, { -38621, 10, -4 }, { -34777, 10, -4 }, { -42957, 10, -4 }, { -16761, 10, -4 } }, z { { 22573, 10, -4 }, { -5274, 10, -4 }, { -8313, 10, -4 }, { -14434, 10, -4 }, { 4406, 10, -4 }, { -1867, 10, -3 }, { 2513, 10, -4 }, { -8127, 10, -4 }, { 4515, 10, -4 }, { -323, 10, -4 }, { 7399, 10, -4 }, { -1095, 10, -3 }, { 11947, 10, -4 }, { -9317, 10, -4 }, { 10708, 10, -4 }, { 66, 10, -4 }, { 17404, 10, -4 }, { -6122, 10, -4 }, { -15996, 10, -4 }, { -7287, 10, -4 }, { -23125, 10, -4 }, { 7513, 10, -4 }, { 12837, 10, -4 }, { -21244, 10, -4 }, { -2771, 10, -3 }, { 14193, 10, -4 }, { 796, 10, -4 }, { 9279, 10, -4 }, { 1198, 10, -4 }, { -1851, 10, -4 }, { 1196, 10, -3 }, { -202, 10, -2 }, { -13429, 10, -4 }, { -17601, 10, -4 }, { 17976, 10, -4 }, { -935, 10, -4 }, { 26939, 10, -4 }, { 13591, 10, -4 }, { 19336, 10, -4 }, { 2878, 10, -4 }, { -3813, 10, -4 }, { -13853, 10, -4 }, { 27985, 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 "000004C400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 393217, 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 { 30467, 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 { "11725454 13 16701169764735462381", "12236239 1 18333453144937692393", "12500047 106 17988645164168426951", "12553582 1 17458340819435971304", "12596599 1 18334008402336044758", "12730499 353 15482393045890960845", "12788726 201 18196103355124284183", "13140716 1 17169284813279156328", "13583140 156 16988556922795217214", "14178342 30 18341896294226543063", "14289901 80 17488732501822432838", "14576447 43 17824812576122641654", "14787075 74 17473818906244388396", "15375462 189 17894912906123748808", "15842332 3 18116729580149022525", "16752209 62 18271794774762100895", "16945 1 18337663110151004156", "19422 9 18336263530880895934", "19433438 48 18187354433273746442", "200 152 17531791550335411014", "20600515 1 18130797741137741700", "20645477 70 16515674580832958062", "212916 134 18059012757696061785", "21618674 53 18335150794626776928", "21634736 98 17754452683867267606", "22112679 90 18334017224019230573", "231179 274 15769770217792958688", "23402539 116 17531232964511678990", "23493267 7 17775007864405462266", "23503958 8 18271522082713922438", "23557571 272 17632027415384924981", "23558518 356 17322708577863780701", "23559900 14 17774454789204379556", "23598288 3 18264506133925058471", "23598291 2 18188779464514652943", "266924 1 18046640172344460613", "2748010 2 17098316637658552444", "427121 178 17701838591625091937", "6049 1 16773798163815521962", "633830 44 17750537194227205068", "6992083 37 18333731308309975925", "7615 1 18262238944642301877", "77492 1 18261111902252779900" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35958, 10, -2 }, { 79, 10, -1 }, { 259, 10, -2 }, { 174, 10, -2 }, { 84, 10, -2 }, { 191, 10, -2 }, { -25, 10, -2 }, { -127, 10, -2 }, { -245, 10, -2 }, { -479, 10, -2 }, { 2, 10, -2 }, { 61, 10, -2 }, { -31, 10, -2 }, { -255, 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 { 737177, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2082, 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 { 2, 4, 1, 7, 5, 3, 6 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.53", "10 0.27", "13 0.08", "14 -0.15", "15 -0.15", "16 -0.15", "2 -0.81", "3 0.27", "34 0.15", "35 0.15", "36 0.15", "43 0.45", "5 0.14", "6 0.14", "7 -0.14", "8 -0.14", "9 0.27" } }, { 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 { 58, 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 { "6", "1 1 donor", "1 17 hydrophobe", "1 18 hydrophobe", "1 2 cation", "6 3 4 5 6 7 8 rings", "6 7 8 13 14 15 16 rings" } } }, count { heavy-atom 18, 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 9 } } }