PC-Compounds ::= { { id { id cid 54663955 }, 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, 58, 59 }, element { o, 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, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 23, 24, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 30, 30, 30 }, aid2 { 14, 47, 16, 18, 25, 30, 9, 11, 15, 12, 13, 18, 16, 23, 46, 9, 10, 12, 31, 13, 32, 11, 14, 33, 16, 34, 35, 36, 17, 37, 38, 19, 39, 40, 21, 41, 20, 42, 43, 44, 21, 22, 45, 25, 26, 24, 48, 49, 50, 51, 52, 27, 28, 53, 29, 54, 29, 55, 56, 57, 58, 59 }, order { single, single, double, double, single, single, single, single, single, single, single, 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, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 9, top 12, bottom 10, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 9, above 5, top 13, bottom 8, below 32, parity counterclockwise, type tetrahedral }, tetrahedral { center 10, above 8, top 11, bottom 14, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 5, top 10, bottom 16, below 34, parity clockwise, 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, 58, 59 }, conformers { { x { { -25116, 10, -4 }, { -36443, 10, -4 }, { 23026, 10, -4 }, { 47795, 10, -4 }, { -26538, 10, -4 }, { 4401, 10, -4 }, { -53893, 10, -4 }, { -17671, 10, -4 }, { -15735, 10, -4 }, { -26743, 10, -4 }, { -35791, 10, -4 }, { -3722, 10, -4 }, { -2068, 10, -4 }, { -34397, 10, -4 }, { -33204, 10, -4 }, { -41831, 10, -4 }, { 3756, 10, -4 }, { 1715, 10, -3 }, { -23436, 10, -4 }, { 23704, 10, -4 }, { 16973, 10, -4 }, { 37098, 10, -4 }, { -6186, 10, -3 }, { -56477, 10, -4 }, { 48579, 10, -4 }, { 38188, 10, -4 }, { 61154, 10, -4 }, { 50762, 10, -4 }, { 62246, 10, -4 }, { 60094, 10, -4 }, { -22681, 10, -4 }, { -15744, 10, -4 }, { -20588, 10, -4 }, { -4348, 10, -3 }, { -3009, 10, -4 }, { 429, 10, -4 }, { -40125, 10, -4 }, { -41298, 10, -4 }, { -37995, 10, -4 }, { -41038, 10, -4 }, { -775, 10, -4 }, { -28858, 10, -4 }, { -1537, 10, -3 }, { -19339, 10, -4 }, { 21247, 10, -4 }, { -5755, 10, -3 }, { -30224, 10, -4 }, { -72117, 10, -4 }, { -61834, 10, -4 }, { -4625, 10, -3 }, { -56331, 10, -4 }, { -62746, 10, -4 }, { 29339, 10, -4 }, { 70518, 10, -4 }, { 51613, 10, -4 }, { 72032, 10, -4 }, { 57589, 10, -4 }, { 66318, 10, -4 }, { 65428, 10, -4 } }, y { { 3709, 10, -3 }, { -5342, 10, -4 }, { 20228, 10, -4 }, { 121, 10, -4 }, { -3807, 10, -4 }, { 11303, 10, -4 }, { -9448, 10, -4 }, { 18504, 10, -4 }, { 4765, 10, -4 }, { 1545, 10, -3 }, { 4621, 10, -4 }, { 23405, 10, -4 }, { 672, 10, -4 }, { 27665, 10, -4 }, { -11237, 10, -4 }, { -389, 10, -3 }, { -1135, 10, -3 }, { 10657, 10, -4 }, { -20257, 10, -4 }, { -294, 10, -3 }, { -13078, 10, -4 }, { -5218, 10, -4 }, { -17901, 10, -4 }, { -32107, 10, -4 }, { -3615, 10, -4 }, { -9039, 10, -4 }, { -5833, 10, -4 }, { -11256, 10, -4 }, { -9654, 10, -4 }, { 1491, 10, -4 }, { 25536, 10, -4 }, { 6239, 10, -4 }, { 11645, 10, -4 }, { 9174, 10, -4 }, { 28732, 10, -4 }, { 29815, 10, -4 }, { 3236, 10, -3 }, { 2493, 10, -3 }, { -4452, 10, -4 }, { -17694, 10, -4 }, { -20075, 10, -4 }, { -25668, 10, -4 }, { -14894, 10, -4 }, { -27893, 10, -4 }, { -23043, 10, -4 }, { -7454, 10, -4 }, { 44761, 10, -4 }, { -17771, 10, -4 }, { -13694, 10, -4 }, { -32418, 10, -4 }, { -36399, 10, -4 }, { -38444, 10, -4 }, { -10325, 10, -4 }, { -4794, 10, -4 }, { -14228, 10, -4 }, { -11383, 10, -4 }, { 4503, 10, -4 }, { 9467, 10, -4 }, { -8048, 10, -4 } }, z { { -13346, 10, -4 }, { -19177, 10, -4 }, { -5917, 10, -4 }, { 14943, 10, -4 }, { 10169, 10, -4 }, { 4512, 10, -4 }, { -4325, 10, -4 }, { 857, 10, -3 }, { 15277, 10, -4 }, { -3357, 10, -4 }, { 246, 10, -3 }, { 4929, 10, -4 }, { 10452, 10, -4 }, { -8275, 10, -4 }, { 20804, 10, -4 }, { -8236, 10, -4 }, { 1109, 10, -3 }, { -909, 10, -4 }, { 28155, 10, -4 }, { -209, 10, -4 }, { 5564, 10, -4 }, { -5902, 10, -4 }, { -1292, 10, -3 }, { -13166, 10, -4 }, { 1852, 10, -4 }, { -19273, 10, -4 }, { -3764, 10, -4 }, { -24889, 10, -4 }, { -17136, 10, -4 }, { 22023, 10, -4 }, { 15349, 10, -4 }, { 26151, 10, -4 }, { -11638, 10, -4 }, { 8848, 10, -4 }, { -4587, 10, -4 }, { 12793, 10, -4 }, { -208, 10, -4 }, { -16321, 10, -4 }, { 27975, 10, -4 }, { 16722, 10, -4 }, { 15484, 10, -4 }, { 36004, 10, -4 }, { 33208, 10, -4 }, { 21482, 10, -4 }, { 6241, 10, -4 }, { 4938, 10, -4 }, { -16444, 10, -4 }, { -9111, 10, -4 }, { -2303, 10, -3 }, { -17062, 10, -4 }, { -3091, 10, -4 }, { -19513, 10, -4 }, { -25461, 10, -4 }, { 1604, 10, -4 }, { -35301, 10, -4 }, { -21522, 10, -4 }, { 3225, 10, -3 }, { 17823, 10, -4 }, { 22761, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03421B1300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 895975, 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 { 56292, 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 { "11135609 12 17917423293372805183", "117089 54 17914333739405159991", "12596602 18 16415483756926610171", "13103583 49 13614234923573297967", "13383661 66 17988091092251082447", "13782708 43 17916315940195232062", "14294032 229 17970916544790096373", "14950920 106 15697725817894746098", "15064981 113 17676760964605059254", "15183329 4 16008746888526202386", "15461852 350 18412263918472608734", "15880784 105 17275110517860351506", "17349148 13 18187368692902928752", "19784866 240 17846785135108836343", "19958102 18 17530965752610324834", "20511986 3 16515968176966962162", "20775438 99 17477741934184909351", "21033648 144 15575584451467441940", "21033648 29 18059576841810792192", "21033650 10 18264497186812082704", "22393880 68 18341327782443220228", "23379529 103 18129099112164310103", "23559900 14 18041286581346169120", "23569914 2 14204200036218404510", "2838139 119 14563077101593947063", "392239 28 14477241582866083895", "46194498 28 18201432619006090740", "484985 159 17560250102855438887", "497634 4 17132121225322264603", "508706 21 18261683596854593808", "5104073 3 15123513558623302402", "56616090 284 18114737235673999923", "70251023 43 18343020047234962041" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 57897, 10, -2 }, { 1499, 10, -2 }, { 277, 10, -2 }, { 23, 10, -1 }, { 916, 10, -2 }, { 106, 10, -2 }, { 7, 10, -1 }, { -914, 10, -2 }, { -529, 10, -2 }, { -462, 10, -2 }, { -127, 10, -2 }, { 45, 10, -2 }, { -89, 10, -2 }, { 124, 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 { 1247466, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3216, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 8, 19, 20, 18, 16, 11, 10, 1, 13, 12, 21, 5, 15, 17, 3, 9, 6, 7, 14, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.68", "11 0.33", "12 0.3", "13 -0.03", "14 0.28", "15 0.27", "16 0.57", "17 -0.15", "18 0.62", "2 -0.57", "20 -0.01", "21 -0.15", "22 0.03", "23 0.3", "25 0.08", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.28", "4 -0.36", "41 0.15", "45 0.15", "46 0.37", "47 0.4", "5 -0.81", "53 0.15", "54 0.15", "55 0.15", "56 0.15", "6 -0.47", "7 -0.73", "9 0.41" } }, { 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 { 78, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 7 donor", "5 5 8 9 10 11 rings", "5 6 8 9 12 13 rings", "6 22 25 26 27 28 29 rings", "6 6 13 17 18 20 21 rings" } } }, count { heavy-atom 30, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }