PC-Compounds ::= { { id { id cid 24858733 }, 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, 46, 47, 48, 49, 50, 51, 52, 53 }, element { o, o, o, o, o, o, o, o, n, n, c, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 19, 19, 20, 21, 21, 22, 22, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 29, 29, 29 }, aid2 { 10, 13, 13, 37, 18, 24, 18, 19, 40, 20, 41, 28, 29, 28, 11, 12, 18, 14, 17, 12, 13, 30, 14, 31, 15, 32, 33, 16, 19, 34, 17, 20, 21, 35, 36, 23, 22, 38, 23, 28, 39, 25, 26, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, order { 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, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 11, above 9, top 12, bottom 13, below 30, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 9, top 14, bottom 11, below 31, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 2, bottom 11, below 15, parity clockwise, type tetrahedral }, tetrahedral { center 15, above 13, top 16, bottom 19, below 34, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 2564, 10, -4 }, { 17491, 10, -4 }, { 46002, 10, -4 }, { 35238, 10, -4 }, { -13723, 10, -4 }, { -27931, 10, -4 }, { -45462, 10, -4 }, { -61127, 10, -4 }, { 23618, 10, -4 }, { -5855, 10, -4 }, { 1326, 10, -3 }, { 1088, 10, -3 }, { 714, 10, -3 }, { 211, 10, -3 }, { -5228, 10, -4 }, { -16994, 10, -4 }, { -16977, 10, -4 }, { 34958, 10, -4 }, { -9712, 10, -4 }, { -27713, 10, -4 }, { -27711, 10, -4 }, { -3836, 10, -3 }, { -38358, 10, -4 }, { 58559, 10, -4 }, { 60446, 10, -4 }, { 69491, 10, -4 }, { 58408, 10, -4 }, { -49474, 10, -4 }, { -55538, 10, -4 }, { 14946, 10, -4 }, { 10607, 10, -4 }, { -4177, 10, -4 }, { 8262, 10, -4 }, { -2411, 10, -4 }, { -1684, 10, -4 }, { -18195, 10, -4 }, { 16203, 10, -4 }, { -27683, 10, -4 }, { -46632, 10, -4 }, { -16574, 10, -4 }, { -36094, 10, -4 }, { 54691, 10, -4 }, { 577, 10, -2 }, { 70935, 10, -4 }, { 67882, 10, -4 }, { 69313, 10, -4 }, { 79459, 10, -4 }, { 54383, 10, -4 }, { 52572, 10, -4 }, { 68581, 10, -4 }, { -63267, 10, -4 }, { -59895, 10, -4 }, { -50816, 10, -4 } }, y { { -11899, 10, -4 }, { -25443, 10, -4 }, { 5223, 10, -4 }, { 13683, 10, -4 }, { -32851, 10, -4 }, { -22591, 10, -4 }, { 27673, 10, -4 }, { 12714, 10, -4 }, { 3613, 10, -4 }, { -68, 10, -3 }, { -3729, 10, -4 }, { 10021, 10, -4 }, { -15636, 10, -4 }, { 11542, 10, -4 }, { -2157, 10, -3 }, { -11929, 10, -4 }, { -1743, 10, -4 }, { 8054, 10, -4 }, { -35056, 10, -4 }, { -12976, 10, -4 }, { 724, 10, -3 }, { 6078, 10, -4 }, { -4, 10, -1 }, { 9269, 10, -4 }, { 2181, 10, -4 }, { 5156, 10, -4 }, { 24439, 10, -4 }, { 15434, 10, -4 }, { 3778, 10, -3 }, { -5299, 10, -4 }, { 18423, 10, -4 }, { 2047, 10, -3 }, { 12978, 10, -4 }, { -23196, 10, -4 }, { -42482, 10, -4 }, { -39259, 10, -4 }, { -32211, 10, -4 }, { 14973, 10, -4 }, { -4836, 10, -4 }, { -41418, 10, -4 }, { -21718, 10, -4 }, { 6444, 10, -4 }, { -8406, 10, -4 }, { 2711, 10, -4 }, { 9847, 10, -4 }, { -5671, 10, -4 }, { 7938, 10, -4 }, { 29417, 10, -4 }, { 27937, 10, -4 }, { 28194, 10, -4 }, { 34621, 10, -4 }, { 39875, 10, -4 }, { 46886, 10, -4 } }, z { { -16482, 10, -4 }, { -4392, 10, -4 }, { -3777, 10, -4 }, { 14664, 10, -4 }, { -15034, 10, -4 }, { 22166, 10, -4 }, { -3164, 10, -4 }, { 4628, 10, -4 }, { -2788, 10, -4 }, { -14887, 10, -4 }, { 393, 10, -3 }, { -127, 10, -3 }, { -3257, 10, -4 }, { -1337, 10, -3 }, { 4241, 10, -4 }, { 3551, 10, -4 }, { -6207, 10, -4 }, { 3761, 10, -4 }, { -168, 10, -3 }, { 12507, 10, -4 }, { -6786, 10, -4 }, { 2155, 10, -4 }, { 11781, 10, -4 }, { 179, 10, -3 }, { 15194, 10, -4 }, { -8049, 10, -4 }, { 3621, 10, -4 }, { 145, 10, -3 }, { -4297, 10, -4 }, { 145, 10, -2 }, { 552, 10, -3 }, { -12451, 10, -4 }, { -22337, 10, -4 }, { 14728, 10, -4 }, { -1548, 10, -4 }, { 382, 10, -3 }, { 2452, 10, -4 }, { -14436, 10, -4 }, { 18792, 10, -4 }, { -18642, 10, -4 }, { 27379, 10, -4 }, { 2345, 10, -3 }, { 14459, 10, -4 }, { 1835, 10, -3 }, { -17824, 10, -4 }, { -9745, 10, -4 }, { -4473, 10, -4 }, { -5278, 10, -4 }, { 12172, 10, -4 }, { 5254, 10, -4 }, { -11364, 10, -4 }, { 5517, 10, -4 }, { -8074, 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 "017B506D00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1147792, 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 { 56474, 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 18186809088307349833", "11273773 46 18269569243728144606", "11387372 6 16081367406257275218", "12107183 9 18335409129147937178", "121448 382 12103581795846710350", "12166972 35 12319736981991120730", "12293681 160 17703789180733855673", "12422481 6 17894915105326105932", "12633257 1 17458063785207862685", "13103583 49 16371012918430247041", "13140716 1 18042690674647764077", "13540713 4 18265916686863416955", "13583140 156 17273698856868461862", "13673619 4 10159401142811735093", "14178342 30 17895206519073761667", "14341114 328 17022904575267664488", "14466204 15 18409730647033415089", "14790565 3 18411700942021876820", "14840074 17 13695870337704864418", "14856354 85 16950290645425802538", "15183329 4 15841558470579989932", "15230672 131 18408326558876107158", "15420108 30 18337099082461789875", "15927050 60 18412261726990437110", "17093844 174 18129940200231107962", "17980427 23 17967820483153582087", "17980427 26 17973990775016329519", "1813 80 14851604358664590534", "19784866 170 18334577927752222004", "20567600 254 18334568015653660909", "20775438 99 10083635939393528181", "21033648 29 18272361014454729992", "21279426 13 18271254807267903030", "21756936 100 18341322366436679980", "22182313 1 18267609977419041855", "23379529 103 9871161965866274189", "23559900 14 18042987388501017006", "23569914 2 17341769578805939280", "2838139 119 18343292661156564573", "3411729 13 18262799540879700771", "4058900 60 18268153063127263153", "4280585 95 10591751070066737909", "495365 180 18198617736284615955", "5104073 3 18116159857696846305", "5265222 85 18193572275499448908", "5385378 56 18339933593288601003", "56616090 46 18413111654184105542", "59755656 520 18413100671599392943", "6086070 43 17203319036123148554", "7226269 152 18060142054927459856", "77188 2 17114662913620279823", "9896288 288 18114752619825433587", "9981440 41 18408610236621661347" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53989, 10, -2 }, { 1412, 10, -2 }, { 347, 10, -2 }, { 136, 10, -2 }, { 1458, 10, -2 }, { 61, 10, -2 }, { -16, 10, -2 }, { -137, 10, -1 }, { -301, 10, -2 }, { -44, 10, -1 }, { 42, 10, -2 }, { 2, 10, -2 }, { 52, 10, -2 }, { 109, 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 { 1171055, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2948, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 25, 6, 4, 24, 14, 18, 17, 13, 10, 8, 7, 19, 11, 3, 21, 16, 22, 12, 5, 2, 20, 9, 23, 15 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.26", "10 -0.49", "11 -0.05", "12 -0.05", "13 0.65", "14 0.46", "15 0.14", "16 -0.14", "17 0.1", "18 0.78", "19 0.28", "2 -0.68", "20 0.08", "21 -0.15", "22 0.09", "23 -0.15", "24 0.28", "28 0.63", "29 0.28", "3 -0.43", "30 0.1", "31 0.1", "37 0.4", "38 0.15", "39 0.15", "4 -0.57", "40 0.4", "41 0.45", "5 -0.68", "6 -0.53", "7 -0.43", "8 -0.57", "9 -0.36" } }, { 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 { 68, 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 { "11", "1 2 acceptor", "1 2 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 donor", "1 8 acceptor", "4 24 25 26 27 hydrophobe", "6 1 10 13 15 16 17 rings", "6 16 17 20 21 22 23 rings", "7 1 9 10 11 12 13 14 rings" } } }, count { heavy-atom 29, 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 } } }