PC-Compounds ::= { { id { id cid 40467853 }, 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 }, element { p, o, o, o, o, o, o, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h }, charge { { aid 6, value -1 } } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 4, 5, 5, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 19, 20, 22 }, aid2 { 3, 4, 6, 7, 14, 16, 13, 17, 15, 29, 16, 18, 19, 19, 20, 18, 22, 21, 22, 21, 32, 33, 14, 15, 23, 17, 24, 16, 25, 26, 27, 28, 20, 30, 21, 31 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single } }, stereo { tetrahedral { center 13, above 3, top 14, bottom 15, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 2, top 17, bottom 13, below 24, parity counterclockwise, type tetrahedral }, tetrahedral { center 15, above 5, top 13, bottom 16, below 25, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 8, bottom 15, below 26, 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 }, conformers { { x { { 45655, 10, -4 }, { 6031, 10, -4 }, { 31984, 10, -4 }, { 39057, 10, -4 }, { 4607, 10, -4 }, { 5282, 10, -3 }, { 52946, 10, -4 }, { -14164, 10, -4 }, { -35365, 10, -4 }, { -16466, 10, -4 }, { -39634, 10, -4 }, { -57246, 10, -4 }, { 22404, 10, -4 }, { 17436, 10, -4 }, { 9407, 10, -4 }, { 65, 10, -3 }, { 28666, 10, -4 }, { -21196, 10, -4 }, { -23106, 10, -4 }, { -34317, 10, -4 }, { -43706, 10, -4 }, { -26461, 10, -4 }, { 26968, 10, -4 }, { 14198, 10, -4 }, { 10242, 10, -4 }, { 1732, 10, -4 }, { 25245, 10, -4 }, { 32589, 10, -4 }, { 2212, 10, -4 }, { -20114, 10, -4 }, { -23556, 10, -4 }, { -60313, 10, -4 }, { -63876, 10, -4 } }, y { { 2844, 10, -4 }, { -97, 10, -3 }, { -3609, 10, -4 }, { 13683, 10, -4 }, { -5959, 10, -4 }, { -7868, 10, -4 }, { 10522, 10, -4 }, { -1095, 10, -3 }, { -17135, 10, -4 }, { 13117, 10, -4 }, { 1942, 10, -3 }, { 3304, 10, -4 }, { -8001, 10, -4 }, { 3868, 10, -4 }, { -13627, 10, -4 }, { -12166, 10, -4 }, { 9358, 10, -4 }, { 567, 10, -4 }, { -21306, 10, -4 }, { -3484, 10, -4 }, { 6504, 10, -4 }, { 21888, 10, -4 }, { -15507, 10, -4 }, { 1195, 10, -3 }, { -23998, 10, -4 }, { -20972, 10, -4 }, { 17924, 10, -4 }, { 1917, 10, -4 }, { 2924, 10, -4 }, { -31614, 10, -4 }, { 32333, 10, -4 }, { -6326, 10, -4 }, { 10742, 10, -4 } }, z { { -3795, 10, -4 }, { 13999, 10, -4 }, { -10376, 10, -4 }, { 6672, 10, -4 }, { -17273, 10, -4 }, { 4157, 10, -4 }, { -14605, 10, -4 }, { 3792, 10, -4 }, { 756, 10, -4 }, { 1455, 10, -4 }, { -2921, 10, -4 }, { -4549, 10, -4 }, { -1019, 10, -4 }, { 6954, 10, -4 }, { -6287, 10, -4 }, { 6364, 10, -4 }, { 15502, 10, -4 }, { 1684, 10, -4 }, { 3139, 10, -4 }, { -176, 10, -4 }, { -2552, 10, -4 }, { -924, 10, -4 }, { 558, 10, -3 }, { 259, 10, -4 }, { -9651, 10, -4 }, { 12821, 10, -4 }, { 21391, 10, -4 }, { 22514, 10, -4 }, { -14175, 10, -4 }, { 446, 10, -3 }, { -1288, 10, -4 }, { -4278, 10, -4 }, { -6258, 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 "02697D8D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 582961, 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 { 7175, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10366900 7 18130785655346826673", "10498660 4 18336539418047612677", "10646746 165 18410290307183558880", "10759866 29 18261109639021409874", "12011746 2 18342172267698138173", "12107183 9 17683512941003951546", "12173636 292 18337102376827748063", "12236239 1 17313103059831537091", "12390115 104 18200320897261331873", "12403259 415 18059295473828384000", "12596602 18 16732990854918524281", "12670546 177 17417805166956565599", "12670546 56 18114453522744963114", "12730499 353 18202006516952514027", "13583140 156 18202279230122165730", "13911987 19 17131559452580466964", "14251752 14 18411142420869996404", "14739800 52 18116421739070234232", "15183329 4 18334584499859235094", "18186145 218 17775009015746926026", "19862831 5 14549011083408915401", "200 152 16128656336215809555", "20645477 56 18409732850709768819", "20645477 70 17131838633833632534", "221357 26 17846778486077800497", "23114952 82 17844256124656534831", "23402539 116 18409442609509829799", "23557571 272 18340495568369095047", "23559900 14 18198904713104487370", "3004659 81 18336548223442492242", "3472631 163 18186522090261068677", "351380 180 18343015593005599498", "3545911 37 18409167697132124011", "4028521 119 18411415090520366629", "474 4 17312830393822168628", "5104073 3 18410292518881006474", "542803 24 17530964696021339874", "59755656 520 16950001430781017835", "633830 44 17458063785534858546", "7808743 9 18261675883051729797" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39648, 10, -2 }, { 1085, 10, -2 }, { 189, 10, -2 }, { 113, 10, -2 }, { 285, 10, -2 }, { 13, 10, -2 }, { -6, 10, -2 }, { 31, 10, -1 }, { -2, 10, 0 }, { -15, 10, -1 }, { 5, 10, -2 }, { 113, 10, -2 }, { 8, 10, -2 }, { 39, 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 { 860484, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2175, 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 "2010.05.05" }, value ivec { 1, 5, 4, 3, 6, 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 { "27", "1 1.44", "10 -0.57", "11 -0.62", "12 -0.9", "13 0.28", "14 0.28", "15 0.28", "16 0.54", "17 0.28", "18 0.11", "19 0.04", "2 -0.56", "20 0.23", "21 0.41", "22 0.47", "29 0.4", "3 -0.55", "30 0.15", "31 0.15", "32 0.4", "33 0.4", "4 -0.55", "5 -0.68", "6 -0.95", "7 -0.95", "8 0.05", "9 -0.57" } }, { 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 { 22, 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 { "14", "1 12 cation", "1 12 donor", "1 2 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "3 10 11 22 cation", "3 8 10 18 cation", "3 8 9 19 cation", "5 2 13 14 15 16 rings", "5 8 9 18 19 20 rings", "6 1 3 4 13 14 17 rings", "6 10 11 18 20 21 22 rings" } } }, count { heavy-atom 22, 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 3 } } }