PC-Compounds ::= { { id { id cid 54713514 }, 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 { s, f, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 14, 15, 16, 16, 16, 18, 18, 18, 19, 20, 21, 22, 22, 22 }, aid2 { 13, 15, 17, 17, 17, 19, 33, 20, 13, 14, 11, 20, 25, 10, 11, 13, 12, 17, 15, 14, 18, 16, 19, 22, 23, 24, 26, 27, 28, 21, 21, 29, 30, 31, 32 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, 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 }, conformers { { x { { -6777, 10, -4 }, { -4883, 10, -4 }, { 13713, 10, -4 }, { 1324, 10, -3 }, { -37289, 10, -4 }, { -41835, 10, -4 }, { 18899, 10, -4 }, { -20559, 10, -4 }, { 1735, 10, -4 }, { 11724, 10, -4 }, { -12527, 10, -4 }, { 25077, 10, -4 }, { 6089, 10, -4 }, { 27968, 10, -4 }, { -1845, 10, -3 }, { 42241, 10, -4 }, { 8527, 10, -4 }, { 36016, 10, -4 }, { -32503, 10, -4 }, { -34399, 10, -4 }, { -40294, 10, -4 }, { 44287, 10, -4 }, { 48901, 10, -4 }, { 4545, 10, -3 }, { -16837, 10, -4 }, { 41073, 10, -4 }, { 43337, 10, -4 }, { 32919, 10, -4 }, { -51115, 10, -4 }, { 40824, 10, -4 }, { 54931, 10, -4 }, { 3901, 10, -3 }, { -47007, 10, -4 } }, y { { -26003, 10, -4 }, { 25379, 10, -4 }, { 29317, 10, -4 }, { 29938, 10, -4 }, { -28327, 10, -4 }, { 19076, 10, -4 }, { -19018, 10, -4 }, { 10208, 10, -4 }, { -1574, 10, -4 }, { 8385, 10, -4 }, { -1122, 10, -4 }, { 4502, 10, -4 }, { -14788, 10, -4 }, { -9018, 10, -4 }, { -13588, 10, -4 }, { -13502, 10, -4 }, { 23015, 10, -4 }, { 1467, 10, -3 }, { -15454, 10, -4 }, { 9291, 10, -4 }, { -4522, 10, -4 }, { -26864, 10, -4 }, { -6404, 10, -4 }, { -14284, 10, -4 }, { 19485, 10, -4 }, { 1463, 10, -3 }, { 12486, 10, -4 }, { 24951, 10, -4 }, { -5249, 10, -4 }, { -2648, 10, -3 }, { -29441, 10, -4 }, { -35007, 10, -4 }, { -27918, 10, -4 } }, z { { -936, 10, -4 }, { 494, 10, -4 }, { 1105, 10, -3 }, { -10623, 10, -4 }, { -329, 10, -4 }, { 1107, 10, -4 }, { -1304, 10, -4 }, { 394, 10, -4 }, { -428, 10, -4 }, { -359, 10, -4 }, { -102, 10, -4 }, { -759, 10, -4 }, { -901, 10, -4 }, { -1214, 10, -4 }, { -323, 10, -4 }, { -1639, 10, -4 }, { 132, 10, -4 }, { -7, 10, -2 }, { -61, 10, -4 }, { 674, 10, -4 }, { 418, 10, -4 }, { 5409, 10, -4 }, { 3364, 10, -4 }, { -12089, 10, -4 }, { 565, 10, -4 }, { 902, 10, -3 }, { -856, 10, -3 }, { -2566, 10, -4 }, { 633, 10, -4 }, { 15796, 10, -4 }, { 55, 10, -2 }, { 326, 10, -4 }, { -105, 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 "0342DCAA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 601421, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4074, 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 { "10062212 137 18413102844995541871", "10411042 1 18410573985331643694", "10608611 8 18339641247723114563", "10616163 171 18194969775283036583", "10967382 1 18194965377077970990", "1100329 8 18339081475739543953", "11578080 2 17532347860401151804", "11680986 33 18338796826718704441", "116883 192 18126855884978266190", "12035759 4 18117589300016806508", "12403259 226 18337668715352201063", "12403260 363 18340763827826407583", "12553582 1 18264198115370178091", "12788726 201 18120944910683600834", "13132413 78 18412266137899802628", "13140716 1 18339637850362064978", "138480 1 18410575127887448260", "14178342 30 17980743154958018234", "14223421 5 18121221136798903267", "14790565 3 17979366260877609353", "14866123 147 17405715778879897714", "15042514 8 18122061997054080466", "15196674 1 18410856559639809079", "15442244 35 18411138038916781274", "15536298 74 18342458162090597154", "16945 1 18122907791619590550", "17492 89 18338233894162391427", "17804303 29 18411141307450359543", "1813 80 17458060444150223862", "19591789 44 18410011026745790974", "20600515 1 18269843021215800204", "20905425 154 18054517073371307143", "21267235 1 18410865334459013511", "21421861 104 17609778595849817162", "21501502 16 18338803424178906543", "221490 88 18263932196759803763", "2334 1 18411420622048009718", "23366157 5 18042404801893203652", "23402539 116 18198613354779943678", "23463225 33 18410012130689191862", "23557571 272 17842281367967289614", "23558518 356 18262802990165837187", "23559900 14 18340481252783862866", "2748010 2 18411697664650048094", "3286 77 18335418010454866575", "335352 9 18266459815262497669", "34934 24 18265609888247559803", "350125 39 18338804515369579593", "4409770 3 17682666333892939812", "5104073 3 18412265042751837995", "7364860 26 18198061580636972160", "7832392 63 18411698760051311723", "81228 2 17979655441441691914", "8809292 202 18334580105205786507", "9709674 26 18264491861158384003", "9981440 41 17543627986197851176" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41308, 10, -2 }, { 766, 10, -2 }, { 361, 10, -2 }, { 68, 10, -2 }, { 66, 10, -2 }, { 86, 10, -2 }, { -1, 10, -2 }, { -288, 10, -2 }, { -39, 10, -2 }, { -75, 10, -2 }, { -11, 10, -2 }, { -19, 10, -2 }, { 15, 10, -2 }, { -31, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 909804, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2265, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2011.09.13" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 -0.14", "11 0.06", "12 -0.14", "13 0.3", "14 0.17", "15 -0.01", "16 0.14", "17 1.16", "18 0.14", "19 0.12", "2 -0.34", "20 0.62", "21 -0.14", "25 0.37", "29 0.15", "3 -0.34", "33 0.45", "4 -0.34", "5 -0.53", "6 -0.57", "7 -0.57", "8 -0.49" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "8", "1 22 hydrophobe", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 8 donor", "5 1 9 11 13 15 rings", "6 7 9 10 12 13 14 rings", "6 8 11 15 19 20 21 rings" } } }, count { heavy-atom 22, 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 44 } } }