PC-Compounds ::= { { id { id cid 9852645 }, 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 }, element { s, o, o, o, o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 10, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 27, 27, 28 }, aid2 { 5, 8, 9, 16, 14, 15, 20, 38, 21, 39, 40, 25, 41, 26, 42, 11, 12, 13, 29, 14, 17, 15, 18, 16, 19, 20, 21, 24, 22, 30, 23, 31, 27, 32, 25, 26, 25, 33, 26, 34, 28, 35, 28, 36, 37 }, order { single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, double, double, single, double, single, single, single, double, double, single, single, single, single, single, single, double, 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, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -34405, 10, -4 }, { 23494, 10, -4 }, { 39082, 10, -4 }, { 36781, 10, -4 }, { -31476, 10, -4 }, { 29119, 10, -4 }, { 2432, 10, -3 }, { -48846, 10, -4 }, { -25996, 10, -4 }, { -4763, 10, -4 }, { 4351, 10, -4 }, { 3074, 10, -4 }, { -15018, 10, -4 }, { 17736, 10, -4 }, { 16534, 10, -4 }, { -28609, 10, -4 }, { -508, 10, -4 }, { -3061, 10, -4 }, { -10637, 10, -4 }, { 26061, 10, -4 }, { 2368, 10, -3 }, { 7832, 10, -4 }, { 4101, 10, -4 }, { -37904, 10, -4 }, { 21099, 10, -4 }, { 17455, 10, -4 }, { -19932, 10, -4 }, { -33565, 10, -4 }, { -8513, 10, -4 }, { -10839, 10, -4 }, { -13463, 10, -4 }, { -97, 10, -4 }, { 3889, 10, -4 }, { -819, 10, -4 }, { -48586, 10, -4 }, { -16556, 10, -4 }, { -40799, 10, -4 }, { 44302, 10, -4 }, { 39421, 10, -4 }, { -36553, 10, -4 }, { 36483, 10, -4 }, { 33404, 10, -4 } }, y { { -1805, 10, -4 }, { 1031, 10, -4 }, { -20853, 10, -4 }, { 24363, 10, -4 }, { 13225, 10, -4 }, { -45881, 10, -4 }, { 48331, 10, -4 }, { -3494, 10, -4 }, { -11146, 10, -4 }, { -358, 10, -4 }, { -12447, 10, -4 }, { 12587, 10, -4 }, { -955, 10, -4 }, { -11059, 10, -4 }, { 12515, 10, -4 }, { -1624, 10, -4 }, { -25225, 10, -4 }, { 24845, 10, -4 }, { -822, 10, -4 }, { -22252, 10, -4 }, { 24483, 10, -4 }, { -36382, 10, -4 }, { 36782, 10, -4 }, { -2164, 10, -4 }, { -34898, 10, -4 }, { 366, 10, -2 }, { -1363, 10, -4 }, { -2034, 10, -4 }, { -65, 10, -4 }, { -26796, 10, -4 }, { 25374, 10, -4 }, { -304, 10, -4 }, { -46215, 10, -4 }, { 46193, 10, -4 }, { -2667, 10, -4 }, { -126, 10, -3 }, { -2448, 10, -4 }, { -28301, 10, -4 }, { 15138, 10, -4 }, { 20458, 10, -4 }, { -44122, 10, -4 }, { 46342, 10, -4 } }, z { { 13179, 10, -4 }, { -2811, 10, -4 }, { -4395, 10, -4 }, { -4685, 10, -4 }, { 18879, 10, -4 }, { 1774, 10, -4 }, { 1143, 10, -4 }, { 12816, 10, -4 }, { 2048, 10, -3 }, { 4682, 10, -4 }, { 4134, 10, -4 }, { 3963, 10, -4 }, { -6248, 10, -4 }, { 302, 10, -4 }, { 142, 10, -4 }, { -3333, 10, -4 }, { 7315, 10, -4 }, { 6975, 10, -4 }, { -19459, 10, -4 }, { -57, 10, -3 }, { -885, 10, -4 }, { 6518, 10, -4 }, { 6023, 10, -4 }, { -13721, 10, -4 }, { 2543, 10, -4 }, { 2062, 10, -4 }, { -29846, 10, -4 }, { -26978, 10, -4 }, { 1488, 10, -3 }, { 10178, 10, -4 }, { 9876, 10, -4 }, { -2203, 10, -3 }, { 8936, 10, -4 }, { 8325, 10, -4 }, { -1184, 10, -3 }, { -40168, 10, -4 }, { -35069, 10, -4 }, { -999, 10, -4 }, { -6295, 10, -4 }, { 14502, 10, -4 }, { -4304, 10, -4 }, { -1719, 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 "009656E500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 845868, 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 { 66093, 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 { "10165383 225 17972058077675535844", "10411042 1 18121510050379863819", "10721379 63 17552305160513370309", "1100329 8 18338524165843151218", "11101153 10 18122328092470699466", "11115154 58 17620150327947862125", "11421498 54 13935519909006162208", "11578080 2 17822017475994302085", "12160290 23 17114645330023462080", "12173636 292 17692542520948656209", "12553582 1 18268426828585325766", "12643181 29 17977935011584706448", "12788726 201 17184168562454376859", "13009979 54 17417798557134129647", "13140716 1 18194687192610568992", "133893 2 18270098202249405943", "13583140 156 18337964411440492825", "13681431 1 18121469441458005912", "138480 1 18337966579644447896", "13911987 19 18334294250111722006", "14400156 96 17971506025225665825", "14790565 3 18266483034178420880", "15324884 4 17677321848562458645", "17980427 26 18269285702112054069", "1813 80 17986673671074507166", "18219364 16 18046338897304965589", "18915476 22 18334566988781560631", "19319366 153 18056769947312334745", "19591789 44 17977681023416455890", "19930381 70 18337680822838641755", "20101258 96 17980759333915218682", "21041028 32 18049731710835839243", "21756936 100 17553499362800512369", "22112679 90 17632568340819632573", "23419403 2 18040720238262731519", "23598288 3 17548139930920219174", "23598291 2 17988924461723293221", "238 59 17975376356718390815", "350125 39 17544483410591708904", "376196 1 16814265663928599029", "3886686 26 17333047286506867576", "474 4 18198057186790957057", "513202 73 17335911088447004359", "57359948 33 15816967965559366271", "633830 44 18057054720412634141", "6438718 38 17408235863656662587", "70251023 43 18195219206046608239", "81228 2 17328271690272641160" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53312, 10, -2 }, { 624, 10, -2 }, { 535, 10, -2 }, { 189, 10, -2 }, { 36, 10, -1 }, { 103, 10, -2 }, { 101, 10, -2 }, { -85, 10, -2 }, { 34, 10, -2 }, { -816, 10, -2 }, { -125, 10, -2 }, { 307, 10, -2 }, { -14, 10, -2 }, { -22, 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 { 1190248, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2835, 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 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 1.49", "10 0.43", "11 -0.14", "12 -0.14", "13 -0.14", "14 0.08", "15 0.08", "16 -0.01", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.17", "20 0.08", "21 0.08", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.08", "26 0.08", "27 -0.15", "28 -0.15", "3 -0.53", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.45", "4 -0.53", "40 0.5", "41 0.45", "42 0.45", "5 -0.68", "6 -0.53", "7 -0.53", "8 -0.65", "9 -0.65" } }, { 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 { 24, 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 { "13", "1 2 acceptor", "1 3 donor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 7 donor", "1 8 acceptor", "1 9 acceptor", "4 1 5 8 9 anion", "6 11 14 17 20 22 25 rings", "6 12 15 18 21 23 26 rings", "6 13 16 19 24 27 28 rings", "6 2 10 11 12 14 15 rings" } } }, count { heavy-atom 28, 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 191 } } }