PC-Compounds ::= { { id { id cid 6739912 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 17, 18, 18, 19, 20, 20, 21, 22, 22, 22 }, aid2 { 9, 10, 19, 22, 17, 6, 9, 10, 14, 25, 8, 9, 11, 10, 12, 15, 23, 16, 24, 14, 17, 18, 26, 16, 27, 28, 19, 20, 29, 21, 21, 30, 31, 32, 33, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 17, lbottom 18, right 14, rtop 6, rbottom 26, parity any, type planar } }, 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 }, conformers { { x { { 18779, 10, -4 }, { 1758, 10, -3 }, { -55002, 10, -4 }, { -27911, 10, -4 }, { 14517, 10, -4 }, { 1575, 10, -4 }, { 34945, 10, -4 }, { 34585, 10, -4 }, { 2179, 10, -3 }, { 21192, 10, -4 }, { 46287, 10, -4 }, { 4555, 10, -3 }, { -21834, 10, -4 }, { -8752, 10, -4 }, { 57513, 10, -4 }, { 57147, 10, -4 }, { -31474, 10, -4 }, { -27014, 10, -4 }, { -45984, 10, -4 }, { -40203, 10, -4 }, { -49711, 10, -4 }, { -63574, 10, -4 }, { 46582, 10, -4 }, { 45284, 10, -4 }, { -107, 10, -4 }, { -5252, 10, -4 }, { 66677, 10, -4 }, { 66036, 10, -4 }, { -20258, 10, -4 }, { -44061, 10, -4 }, { -6018, 10, -3 }, { -69, 10, -1 }, { -57967, 10, -4 }, { -71022, 10, -4 } }, y { { 20978, 10, -4 }, { -14779, 10, -4 }, { -7784, 10, -4 }, { -11437, 10, -4 }, { 3924, 10, -4 }, { 6796, 10, -4 }, { 4782, 10, -4 }, { -5945, 10, -4 }, { 11283, 10, -4 }, { -654, 10, -3 }, { 7904, 10, -4 }, { -14046, 10, -4 }, { 3287, 10, -4 }, { 1338, 10, -4 }, { -185, 10, -4 }, { -11043, 10, -4 }, { -388, 10, -3 }, { 12022, 10, -4 }, { -1302, 10, -4 }, { 13741, 10, -4 }, { 699, 10, -3 }, { -16106, 10, -4 }, { 16238, 10, -4 }, { -22391, 10, -4 }, { 13199, 10, -4 }, { -53, 10, -2 }, { 19, 10, -2 }, { -17155, 10, -4 }, { 17316, 10, -4 }, { 20297, 10, -4 }, { 9123, 10, -4 }, { -22572, 10, -4 }, { -22581, 10, -4 }, { -10258, 10, -4 } }, z { { 11205, 10, -4 }, { -18424, 10, -4 }, { 12314, 10, -4 }, { 15692, 10, -4 }, { -4456, 10, -4 }, { -7399, 10, -4 }, { 4609, 10, -4 }, { -4285, 10, -4 }, { 452, 10, -3 }, { -1025, 10, -3 }, { 1181, 10, -3 }, { -6386, 10, -4 }, { -2285, 10, -4 }, { -432, 10, -4 }, { 9818, 10, -4 }, { 82, 10, -3 }, { 6715, 10, -4 }, { -1261, 10, -3 }, { 4161, 10, -4 }, { -14181, 10, -4 }, { -5688, 10, -4 }, { 4731, 10, -4 }, { 18728, 10, -4 }, { -13293, 10, -4 }, { -15053, 10, -4 }, { 743, 10, -3 }, { 15279, 10, -4 }, { -515, 10, -4 }, { -19235, 10, -4 }, { -21913, 10, -4 }, { -7598, 10, -4 }, { 117, 10, -2 }, { -2113, 10, -4 }, { -767, 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 "0066D7C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 659488, 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 { 40697, 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 { "10 15 18337943589444369088", "10354089 29 17203612601158198288", "10688039 33 18341895164887982344", "11315181 36 16732704952141592357", "11545043 162 18187642501231393953", "11796584 16 17822289029607056434", "12107183 9 14761005570913594782", "12236239 1 15574714677439939780", "12596602 18 16630808820192040543", "12616971 3 16702299061686986529", "13782708 43 18335986441060902995", "13862211 1 17604435219232600411", "14294032 229 16589133933066397805", "14341114 176 18131071536944236768", "14341114 328 15554448496001287995", "14386348 63 18409732846013809894", "14848160 23 18409164398375701122", "14849402 71 16558174047253401384", "15183329 4 14923942340672480946", "15188451 53 17676762149957406099", "15475509 35 18041827425836031418", "15788980 27 18409443683145801484", "16752209 62 17022899069335745545", "17844677 252 17894915126379423396", "17980427 23 14620785033438412929", "18222031 100 15863786218404229180", "18927931 339 17749111097955988235", "19377110 9 16128656366734397775", "19489759 90 17821726118281544365", "200 152 17346589755855001573", "20511986 3 15913036569891011081", "20645477 70 18059006190743606006", "21033648 29 18270380733604059400", "21033650 10 16735247980992589428", "21065201 7 17822284669888105497", "21267235 1 17168152256431006715", "21623969 137 18202566176475534214", "2297311 6 17894634738466892149", "23402539 116 17530960281264354511", "23559900 14 17459194139386207701", "239999 70 18334013883331122514", "26918003 58 18272651242368534849", "29717793 49 15285635482559248274", "300161 21 14907900449238771277", "3004659 81 16732988630309892822", "34797466 226 17968108529551652764", "465052 167 18341330007911636110", "5104073 3 17987518109136889394", "559249 180 16733257976599529459", "59755656 215 17821723927769687187", "602551 16 17748827431664819826", "7495541 125 18259987089205142108" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 41931, 10, -2 }, { 1532, 10, -2 }, { 154, 10, -2 }, { 137, 10, -2 }, { 433, 10, -2 }, { 4, 10, -2 }, { 13, 10, -2 }, { -488, 10, -2 }, { -282, 10, -2 }, { 86, 10, -2 }, { 0, 10, 0 }, { -29, 10, -2 }, { -4, 10, -2 }, { 226, 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 { 925362, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 21, 12, 14, 19, 11, 7, 10, 16, 17, 2, 6, 18, 13, 5, 20, 15, 4, 8, 9, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.57", "10 0.54", "11 -0.15", "12 -0.15", "13 0.01", "14 -0.05", "15 -0.15", "16 -0.15", "17 0.54", "18 -0.15", "19 0.09", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.28", "23 0.15", "24 0.15", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "4 -0.57", "5 -0.1", "6 -0.52", "7 0.09", "8 0.09", "9 0.54" } }, { 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 { 32, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "5 5 7 8 9 10 rings", "6 13 17 18 19 20 21 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 3 } } }