PC-Compounds ::= { { id { id cid 53377454 }, 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 }, element { o, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 10, 10, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 20, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28 }, aid2 { 12, 23, 28, 19, 10, 12, 30, 9, 19, 31, 8, 11, 8, 9, 13, 12, 14, 11, 15, 16, 17, 29, 20, 32, 21, 33, 22, 34, 20, 35, 19, 23, 24, 36, 22, 37, 38, 25, 26, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { double, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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, 40, 41, 42, 43, 44, 45 }, conformers { { x { { -25382, 10, -4 }, { 11889, 10, -4 }, { 34958, 10, -4 }, { -32603, 10, -4 }, { 1254, 10, -3 }, { -15121, 10, -4 }, { -8531, 10, -4 }, { -16286, 10, -4 }, { 5399, 10, -4 }, { -31429, 10, -4 }, { -2259, 10, -3 }, { -25253, 10, -4 }, { -15447, 10, -4 }, { 12414, 10, -4 }, { -38911, 10, -4 }, { -21295, 10, -4 }, { -8432, 10, -4 }, { 31053, 10, -4 }, { 26424, 10, -4 }, { 5499, 10, -4 }, { -37533, 10, -4 }, { -28729, 10, -4 }, { 23603, 10, -4 }, { 43029, 10, -4 }, { 28127, 10, -4 }, { 47555, 10, -4 }, { 40105, 10, -4 }, { 4948, 10, -4 }, { -26305, 10, -4 }, { -38886, 10, -4 }, { 6823, 10, -4 }, { 23161, 10, -4 }, { -45769, 10, -4 }, { -14484, 10, -4 }, { -13817, 10, -4 }, { 10946, 10, -4 }, { -43306, 10, -4 }, { -27654, 10, -4 }, { 48959, 10, -4 }, { 22888, 10, -4 }, { 56873, 10, -4 }, { 43637, 10, -4 }, { -4098, 10, -4 }, { 10797, 10, -4 }, { 1659, 10, -4 } }, y { { 16932, 10, -4 }, { -11052, 10, -4 }, { 17611, 10, -4 }, { -3207, 10, -4 }, { 1062, 10, -3 }, { 1005, 10, -4 }, { 22731, 10, -4 }, { 10214, 10, -4 }, { 22609, 10, -4 }, { -12995, 10, -4 }, { -10806, 10, -4 }, { 8432, 10, -4 }, { 3482, 10, -3 }, { 34575, 10, -4 }, { -24754, 10, -4 }, { -20653, 10, -4 }, { 46787, 10, -4 }, { -5216, 10, -4 }, { 885, 10, -3 }, { 46666, 10, -4 }, { -34491, 10, -4 }, { -3245, 10, -3 }, { -14569, 10, -4 }, { -9009, 10, -4 }, { -27716, 10, -4 }, { -22155, 10, -4 }, { -31509, 10, -4 }, { -21271, 10, -4 }, { 35079, 10, -4 }, { -4905, 10, -4 }, { 2251, 10, -4 }, { 35395, 10, -4 }, { -26426, 10, -4 }, { -19192, 10, -4 }, { 56198, 10, -4 }, { 55992, 10, -4 }, { -43672, 10, -4 }, { -40042, 10, -4 }, { -1894, 10, -4 }, { -35525, 10, -4 }, { -25114, 10, -4 }, { -41745, 10, -4 }, { -16708, 10, -4 }, { -24981, 10, -4 }, { -29316, 10, -4 } }, z { { 20711, 10, -4 }, { 12613, 10, -4 }, { -2789, 10, -4 }, { 12201, 10, -4 }, { -1694, 10, -4 }, { -9305, 10, -4 }, { -1786, 10, -4 }, { -226, 10, -4 }, { -2479, 10, -4 }, { 23, 10, -2 }, { -8263, 10, -4 }, { 11922, 10, -4 }, { -256, 10, -3 }, { -3944, 10, -4 }, { 3149, 10, -4 }, { -18109, 10, -4 }, { -4025, 10, -4 }, { -582, 10, -4 }, { -1886, 10, -4 }, { -4718, 10, -4 }, { -6725, 10, -4 }, { -17343, 10, -4 }, { 6598, 10, -4 }, { -6644, 10, -4 }, { 7717, 10, -4 }, { -5525, 10, -4 }, { 1655, 10, -4 }, { 19737, 10, -4 }, { -2105, 10, -4 }, { 2, 10, 0 }, { -986, 10, -4 }, { -463, 10, -3 }, { 11409, 10, -4 }, { -26457, 10, -4 }, { -4647, 10, -4 }, { -5878, 10, -4 }, { -6146, 10, -4 }, { -25036, 10, -4 }, { -12331, 10, -4 }, { 13117, 10, -4 }, { -10255, 10, -4 }, { 2515, 10, -4 }, { 2389, 10, -3 }, { 28222, 10, -4 }, { 13071, 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 "032E79AE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1035961, 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 { 50779, 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 { "107951 10 17032776823473939131", "11014199 57 18411418418951670798", "11135609 187 17688308306007574629", "11578080 2 17916001509311934960", "12107183 9 18341910614596788051", "12156800 1 13956976706538973078", "12553582 1 18408321090247848986", "12788726 201 18047170974467592787", "13004483 165 18337945702019554657", "138480 1 15096202415057843142", "13911987 19 17682413777406261316", "14251757 5 17981050717581811646", "14844126 61 18047462336422063714", "16719943 64 17186154272112749318", "19319366 153 17317904451100824338", "19930381 70 18048599514507096627", "20291156 8 18412542136793477102", "20587220 17 17474424695051447403", "20775438 99 17691915602015859021", "21133410 171 17468701495545748850", "21133410 230 16899662254109821451", "23598288 3 17974005046628151490", "23728640 28 17833540206922617473", "238 59 17686331379778699635", "463206 1 18262241134954530531", "5265222 85 17474958623767670420", "6287921 2 18129094705274104458", "7097593 13 18270691972972825161", "86090 222 16952826222466889355", "9981440 41 17329142469080130833" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54368, 10, -2 }, { 76, 10, -1 }, { 637, 10, -2 }, { 141, 10, -2 }, { 48, 10, -1 }, { 579, 10, -2 }, { 3, 10, -1 }, { -866, 10, -2 }, { -59, 10, -2 }, { -163, 10, -2 }, { -143, 10, -2 }, { -94, 10, -2 }, { -85, 10, -2 }, { -161, 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 { 1206959, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2862, 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, 38, 17, 34, 26, 46, 11, 37, 7, 18, 51, 22, 45, 27, 41, 48, 8, 9, 31, 25, 13, 44, 21, 29, 36, 40, 39, 42, 12, 15, 35, 30, 10, 24, 47, 19, 14, 50, 6, 33, 28, 49, 23, 16, 3, 5, 32, 20, 43, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.57", "10 0.12", "11 0.18", "12 0.63", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.09", "19 0.54", "2 -0.36", "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 0.28", "29 0.15", "3 -0.57", "30 0.37", "31 0.37", "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 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.55", "6 -0.63", "7 0.09", "8 0.36", "9 0.12" } }, { 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 { 5, 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 { "10", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "1 6 acceptor", "6 10 11 15 16 21 22 rings", "6 18 23 24 25 26 27 rings", "6 4 6 8 10 11 12 rings", "6 7 9 13 14 17 20 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 10 } } }