PC-Compounds ::= { { id { id cid 60237690 }, 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, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 11, 11, 13, 13, 14, 14, 14, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 21, 22, 22, 23 }, aid2 { 10, 12, 20, 23, 6, 10, 27, 12, 17, 34, 12, 14, 24, 8, 9, 11, 10, 25, 26, 15, 18, 13, 28, 16, 19, 29, 30, 31, 16, 32, 33, 20, 35, 36, 37, 38, 39, 40, 41, 42, 21, 22, 43, 23, 44, 45 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 12, bottom 14, below 24, 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, 44, 45 }, conformers { { x { { -5468, 10, -4 }, { 24391, 10, -4 }, { 46559, 10, -4 }, { -12, 10, -4 }, { 33286, 10, -4 }, { 11881, 10, -4 }, { -31466, 10, -4 }, { -19678, 10, -4 }, { -39742, 10, -4 }, { -7807, 10, -4 }, { -34055, 10, -4 }, { 23603, 10, -4 }, { -4492, 10, -3 }, { 14273, 10, -4 }, { -50607, 10, -4 }, { -53196, 10, -4 }, { 45572, 10, -4 }, { -37176, 10, -4 }, { -47688, 10, -4 }, { 44329, 10, -4 }, { 41298, 10, -4 }, { 4169, 10, -3 }, { 44934, 10, -4 }, { 10594, 10, -4 }, { -2276, 10, -3 }, { -16194, 10, -4 }, { -2314, 10, -4 }, { -27602, 10, -4 }, { 15685, 10, -4 }, { 23242, 10, -4 }, { 5757, 10, -4 }, { -57153, 10, -4 }, { -6168, 10, -3 }, { 31799, 10, -4 }, { 48498, 10, -4 }, { 53321, 10, -4 }, { -4474, 10, -3 }, { -27478, 10, -4 }, { -37548, 10, -4 }, { -42045, 10, -4 }, { -44878, 10, -4 }, { -58347, 10, -4 }, { 39078, 10, -4 }, { 39838, 10, -4 }, { 4639, 10, -3 } }, y { { -1139, 10, -4 }, { -13757, 10, -4 }, { 15928, 10, -4 }, { -2008, 10, -3 }, { -12805, 10, -4 }, { -23559, 10, -4 }, { -72, 10, -3 }, { -7678, 10, -4 }, { -7374, 10, -4 }, { -9001, 10, -4 }, { 12571, 10, -4 }, { -16119, 10, -4 }, { 19209, 10, -4 }, { -38577, 10, -4 }, { -735, 10, -4 }, { 12556, 10, -4 }, { -6081, 10, -4 }, { -21604, 10, -4 }, { 33421, 10, -4 }, { 884, 10, -3 }, { 17278, 10, -4 }, { 30391, 10, -4 }, { 29033, 10, -4 }, { -20226, 10, -4 }, { -17477, 10, -4 }, { -2084, 10, -4 }, { -25565, 10, -4 }, { 17806, 10, -4 }, { -42281, 10, -4 }, { -41176, 10, -4 }, { -43927, 10, -4 }, { -5765, 10, -4 }, { 17624, 10, -4 }, { -15122, 10, -4 }, { -8941, 10, -4 }, { -9609, 10, -4 }, { -25347, 10, -4 }, { -22666, 10, -4 }, { -28087, 10, -4 }, { 40113, 10, -4 }, { 35488, 10, -4 }, { 35752, 10, -4 }, { 14365, 10, -4 }, { 39672, 10, -4 }, { 36038, 10, -4 } }, z { { 7343, 10, -4 }, { -15909, 10, -4 }, { -8294, 10, -4 }, { -4933, 10, -4 }, { 5503, 10, -4 }, { 2389, 10, -4 }, { -4869, 10, -4 }, { -11145, 10, -4 }, { 4175, 10, -4 }, { -18, 10, -2 }, { -8218, 10, -4 }, { -3871, 10, -4 }, { -252, 10, -3 }, { 2243, 10, -4 }, { 9871, 10, -4 }, { 6524, 10, -4 }, { 1976, 10, -4 }, { 7909, 10, -4 }, { -6093, 10, -4 }, { 3085, 10, -4 }, { 13518, 10, -4 }, { 8208, 10, -4 }, { -5091, 10, -4 }, { 12757, 10, -4 }, { -14972, 10, -4 }, { -19925, 10, -4 }, { -13171, 10, -4 }, { -15232, 10, -4 }, { -7976, 10, -4 }, { 7964, 10, -4 }, { 6579, 10, -4 }, { 16939, 10, -4 }, { 11047, 10, -4 }, { 15281, 10, -4 }, { -8185, 10, -4 }, { 8861, 10, -4 }, { 14902, 10, -4 }, { 12861, 10, -4 }, { -903, 10, -4 }, { 478, 10, -4 }, { -16476, 10, -4 }, { -5138, 10, -4 }, { 23684, 10, -4 }, { 1342, 10, -3 }, { -13184, 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 "0397277A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 399374, 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 { 35522, 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 { "10763959 59 18341335492363151774", "11070050 100 17095525054728808786", "11595378 159 16515959276982653309", "11720765 8 17774452586376799508", "11796584 16 9583254833046980614", "12403259 118 18338500989588082162", "12422481 6 17821723901567379933", "12769317 202 18272364261528691408", "12925494 130 18337668603947711417", "14251764 38 18261115209346377832", "14251764 75 18193843867203555816", "14429114 114 18341326811697059928", "14790565 3 18411701023235202800", "14848178 5 7925645388104914060", "14848178 96 18413665812118159472", "16760501 71 18410579466279313993", "17349148 13 13623536744562602779", "17844677 252 18339367366180121947", "17868525 174 18191856826432259258", "17959699 21 18341892978527270320", "21315764 268 18045216034398826997", "21388113 180 18411417332230090292", "23559900 14 18194962929110844235", "245318 6 17678753451357159276", "2838139 119 18199459047632665524", "34797466 226 18131357371719052007", "474 4 18412544310347349410", "5104073 3 17970636190809438299", "550186 72 18267020751377462229", "57724786 102 17915750769263189787", "6034566 193 18120671372400732240", "633830 44 18342170077254612270", "7808743 9 18048598420055281564", "7970288 3 9366532299805582112", "960060 61 12031791396346119122" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44576, 10, -2 }, { 1373, 10, -2 }, { 415, 10, -2 }, { 111, 10, -2 }, { 117, 10, -2 }, { 28, 10, -2 }, { 4, 10, -2 }, { 1113, 10, -2 }, { -186, 10, -2 }, { -218, 10, -2 }, { -1, 10, -2 }, { -1, 10, -1 }, { 13, 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 { 930821, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2544, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 21, 38, 54, 14, 53, 20, 58, 55, 4, 17, 30, 13, 51, 52, 10, 23, 57, 3, 2, 34, 29, 48, 62, 7, 15, 24, 40, 6, 37, 27, 61, 59, 31, 44, 12, 46, 5, 60, 50, 35, 42, 25, 19, 26, 36, 11, 32, 9, 8, 16, 41, 18, 43, 22, 47, 39, 33, 56, 49, 28, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.57", "10 0.57", "11 -0.15", "12 0.57", "13 -0.14", "15 -0.15", "16 -0.15", "17 0.48", "18 0.14", "19 0.14", "2 -0.57", "20 -0.04", "21 -0.15", "22 -0.15", "23 -0.01", "27 0.37", "28 0.15", "3 -0.28", "32 0.15", "33 0.15", "34 0.37", "4 -0.73", "43 0.15", "44 0.15", "45 0.15", "5 -0.73", "6 0.36", "7 -0.14", "8 0.2", "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 { 8, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 donor", "1 5 donor", "5 3 20 21 22 23 rings", "6 7 9 11 13 15 16 rings" } } }, count { heavy-atom 23, 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 4 } } }