PC-Compounds ::= { { id { id cid 14584 }, 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 }, element { n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16 }, aid2 { 5, 10, 27, 4, 6, 7, 17, 5, 6, 8, 18, 5, 9, 19, 20, 21, 22, 8, 23, 24, 25, 26, 11, 12, 13, 28, 29, 14, 30, 15, 31, 32, 33, 34, 16, 35, 16, 36, 37 }, order { 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, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 2, above 4, top 6, bottom 7, below 17, parity any, type tetrahedral }, tetrahedral { center 3, above 5, top 6, bottom 8, below 18, parity any, type tetrahedral }, tetrahedral { center 4, above 2, top 5, bottom 9, below 19, parity any, type tetrahedral }, tetrahedral { center 5, above 1, top 3, bottom 4, below 20, 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 }, conformers { { x { { 17152, 10, -4 }, { 3906, 10, -4 }, { 19428, 10, -4 }, { 86, 10, -4 }, { 10209, 10, -4 }, { 91, 10, -2 }, { 16893, 10, -4 }, { 27542, 10, -4 }, { -14248, 10, -4 }, { 26538, 10, -4 }, { -201, 10, -2 }, { -21525, 10, -4 }, { 33549, 10, -4 }, { -33269, 10, -4 }, { -34694, 10, -4 }, { -40566, 10, -4 }, { -405, 10, -3 }, { 25491, 10, -4 }, { 1994, 10, -4 }, { 4858, 10, -4 }, { 13661, 10, -4 }, { 1959, 10, -4 }, { 19079, 10, -4 }, { 16455, 10, -4 }, { 32836, 10, -4 }, { 34964, 10, -4 }, { 10366, 10, -4 }, { 34292, 10, -4 }, { 21334, 10, -4 }, { -14516, 10, -4 }, { -17545, 10, -4 }, { 26384, 10, -4 }, { 39177, 10, -4 }, { 40596, 10, -4 }, { -37841, 10, -4 }, { -40405, 10, -4 }, { -50824, 10, -4 } }, y { { -13945, 10, -4 }, { 19276, 10, -4 }, { 8837, 10, -4 }, { 4283, 10, -4 }, { -277, 10, -3 }, { 19893, 10, -4 }, { 2192, 10, -3 }, { 14671, 10, -4 }, { 304, 10, -4 }, { -20082, 10, -4 }, { -10342, 10, -4 }, { 7299, 10, -4 }, { -31973, 10, -4 }, { -14, 10, -1 }, { 3639, 10, -4 }, { -7011, 10, -4 }, { 2635, 10, -3 }, { 6611, 10, -4 }, { 1594, 10, -4 }, { -6514, 10, -4 }, { 29552, 10, -4 }, { 17337, 10, -4 }, { 32654, 10, -4 }, { 1821, 10, -3 }, { 7059, 10, -4 }, { 21864, 10, -4 }, { -2087, 10, -3 }, { -1297, 10, -3 }, { -23438, 10, -4 }, { -15883, 10, -4 }, { 15799, 10, -4 }, { -39734, 10, -4 }, { -29018, 10, -4 }, { -36394, 10, -4 }, { -22293, 10, -4 }, { 9117, 10, -4 }, { -9851, 10, -4 } }, z { { -2656, 10, -4 }, { -4078, 10, -4 }, { 8076, 10, -4 }, { -5933, 10, -4 }, { 3578, 10, -4 }, { 10327, 10, -4 }, { -11974, 10, -4 }, { -3635, 10, -4 }, { -2905, 10, -4 }, { 664, 10, -3 }, { -974, 10, -3 }, { 6708, 10, -4 }, { 403, 10, -4 }, { -6958, 10, -4 }, { 949, 10, -3 }, { 2657, 10, -4 }, { -653, 10, -3 }, { 16887, 10, -4 }, { -16421, 10, -4 }, { 1243, 10, -3 }, { 12782, 10, -4 }, { 18167, 10, -4 }, { -12346, 10, -4 }, { -2226, 10, -3 }, { -9436, 10, -4 }, { 14, 10, -4 }, { -5807, 10, -4 }, { 967, 10, -3 }, { 1569, 10, -3 }, { -17236, 10, -4 }, { 12087, 10, -4 }, { -2492, 10, -4 }, { -8517, 10, -4 }, { 752, 10, -3 }, { -12276, 10, -4 }, { 1693, 10, -3 }, { 4814, 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 "000038F800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 459036, 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 { 20297, 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 { "11578080 2 17986081120365016817", "12202030 40 17240781600298922163", "12326174 3 17749377221944220552", "12553582 1 18191581943698175986", "12841375 25 18263362491060124598", "12932764 1 18130510850681420353", "13140716 1 18269839705448163833", "13533116 47 18411981408250913843", "14144814 61 18131355258384034985", "14178342 30 18125144194175889059", "15279307 12 18197782308894445887", "15279308 51 18342452608724218455", "15375462 189 18342745121471402754", "15442244 35 18340771429665002081", "15775835 57 18129671923156505041", "16945 1 18264764527019734637", "1813 80 18115307765917663858", "201361 129 18340778151025400993", "20291156 8 18266459802393880930", "20361792 2 18261668151925662254", "20559304 39 18272650190212369121", "20645477 70 18260816129741852223", "20671657 1 18340770454496552638", "20871998 22 18337384929635631970", "21296965 67 18192148200854951754", "21501502 16 18342741814747452773", "22445834 79 18343020038391780851", "2255824 54 18336830913124398700", "23463225 33 18342176648348391639", "23532345 88 18335140886195266685", "23598291 2 18342178830318501899", "23728640 28 16315248656223221114", "2748010 2 18118661267528669740", "3060560 45 17971754625630675180", "458136 41 18117856609436850709", "6992083 37 18055926389622282865", "7097593 13 18343019986783828971", "7364860 26 18341893025882758194", "8030462 33 18200031892800164949", "81228 2 17690270513492684674", "83771 10 18337110047328361986" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 32429, 10, -2 }, { 613, 10, -2 }, { 287, 10, -2 }, { 108, 10, -2 }, { 422, 10, -2 }, { 133, 10, -2 }, { -1, 10, -2 }, { 343, 10, -2 }, { 54, 10, -2 }, { -367, 10, -2 }, { -16, 10, -2 }, { 1, 10, -1 }, { -28, 10, -2 }, { -83, 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 { 691891, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1837, 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, 17, 15, 4, 12, 21, 11, 7, 8, 5, 22, 10, 14, 6, 3, 20, 16, 13, 9, 2, 19, 18 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "16", "1 -0.9", "10 0.27", "11 -0.15", "12 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "27 0.36", "30 0.15", "31 0.15", "35 0.15", "36 0.15", "37 0.15", "4 0.14", "5 0.27", "9 -0.14" } }, { 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 { 4, 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 { "4", "1 1 cation", "1 1 donor", "6 9 11 12 14 15 16 rings", "7 2 3 4 5 6 7 8 rings" } } }, count { heavy-atom 16, atom-chiral 4, atom-chiral-def 0, atom-chiral-undef 4, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }