PC-Compounds ::= { { id { id cid 1006298 }, 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 }, element { s, f, f, f, f, o, n, n, n, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 15, 16, 16, 16, 17, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 29, 29, 30, 30, 31 }, aid2 { 12, 17, 18, 18, 18, 27, 20, 12, 13, 14, 35, 36, 20, 23, 39, 11, 12, 14, 15, 18, 15, 16, 17, 32, 19, 33, 34, 20, 21, 22, 24, 37, 25, 38, 27, 28, 26, 40, 26, 41, 42, 29, 30, 43, 31, 44, 31, 45, 46 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, double, double, single, single, single, single, double, 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, 43, 44, 45, 46 }, conformers { { x { { -8664, 10, -4 }, { 34775, 10, -4 }, { 14617, 10, -4 }, { 18178, 10, -4 }, { -47276, 10, -4 }, { -35151, 10, -4 }, { 17511, 10, -4 }, { -8658, 10, -4 }, { -36597, 10, -4 }, { 7283, 10, -4 }, { 19826, 10, -4 }, { 699, 10, -3 }, { 29226, 10, -4 }, { -5808, 10, -4 }, { 30973, 10, -4 }, { 41178, 10, -4 }, { -15346, 10, -4 }, { 21823, 10, -4 }, { 48284, 10, -4 }, { -29382, 10, -4 }, { 44466, 10, -4 }, { 58411, 10, -4 }, { -50487, 10, -4 }, { 51004, 10, -4 }, { 64949, 10, -4 }, { 61245, 10, -4 }, { -55393, 10, -4 }, { -58813, 10, -4 }, { -69066, 10, -4 }, { -72486, 10, -4 }, { -77612, 10, -4 }, { 40817, 10, -4 }, { 48247, 10, -4 }, { 38087, 10, -4 }, { -1706, 10, -4 }, { -18068, 10, -4 }, { 36495, 10, -4 }, { 61378, 10, -4 }, { -31183, 10, -4 }, { 48117, 10, -4 }, { 72925, 10, -4 }, { 66335, 10, -4 }, { -55712, 10, -4 }, { -73057, 10, -4 }, { -79155, 10, -4 }, { -88258, 10, -4 } }, y { { 8044, 10, -4 }, { -36802, 10, -4 }, { -41514, 10, -4 }, { -34823, 10, -4 }, { 29755, 10, -4 }, { -17473, 10, -4 }, { 8645, 10, -4 }, { -28899, 10, -4 }, { 4818, 10, -4 }, { -11967, 10, -4 }, { -184, 10, -2 }, { 1303, 10, -4 }, { 1932, 10, -4 }, { -16414, 10, -4 }, { -11235, 10, -4 }, { 9664, 10, -4 }, { -6578, 10, -4 }, { -32636, 10, -4 }, { 16919, 10, -4 }, { -7087, 10, -4 }, { 29832, 10, -4 }, { 10452, 10, -4 }, { 7353, 10, -4 }, { 36509, 10, -4 }, { 1713, 10, -3 }, { 30159, 10, -4 }, { 19923, 10, -4 }, { -2839, 10, -4 }, { 22381, 10, -4 }, { -382, 10, -4 }, { 12229, 10, -4 }, { -15801, 10, -4 }, { 3092, 10, -4 }, { 16958, 10, -4 }, { -36197, 10, -4 }, { -3174, 10, -3 }, { 34852, 10, -4 }, { 315, 10, -4 }, { 12805, 10, -4 }, { 46652, 10, -4 }, { 12186, 10, -4 }, { 35358, 10, -4 }, { -1285, 10, -3 }, { 32199, 10, -4 }, { -8277, 10, -4 }, { 14143, 10, -4 } }, z { { 6341, 10, -4 }, { -23, 10, -3 }, { 6239, 10, -4 }, { -14142, 10, -4 }, { 6322, 10, -4 }, { -6074, 10, -4 }, { 11149, 10, -4 }, { -5383, 10, -4 }, { 393, 10, -4 }, { 2802, 10, -4 }, { 2973, 10, -4 }, { 6962, 10, -4 }, { 11085, 10, -4 }, { -92, 10, -3 }, { 7214, 10, -4 }, { 15652, 10, -4 }, { 521, 10, -4 }, { -1192, 10, -4 }, { 4399, 10, -4 }, { -2114, 10, -4 }, { 1247, 10, -4 }, { -2446, 10, -4 }, { -888, 10, -4 }, { -9108, 10, -4 }, { -12801, 10, -4 }, { -16132, 10, -4 }, { 2175, 10, -4 }, { -5166, 10, -4 }, { 92, 10, -3 }, { -6421, 10, -4 }, { -3378, 10, -4 }, { 7516, 10, -4 }, { 20898, 10, -4 }, { 23268, 10, -4 }, { -6475, 10, -4 }, { -7949, 10, -4 }, { 6651, 10, -4 }, { 8, 10, -3 }, { 3642, 10, -4 }, { -11706, 10, -4 }, { -18268, 10, -4 }, { -24196, 10, -4 }, { -7723, 10, -4 }, { 3292, 10, -4 }, { -9766, 10, -4 }, { -4354, 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 "000F5ADA00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 771058, 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 { 45749, 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 18040716983379102521", "10050765 1 18410292531909157179", "10190206 1 17988940976026359072", "10411042 1 17764586513195033458", "10483366 6 18339935840252776924", "10554248 39 18267847420775558671", "10595046 47 18343013364624454713", "10673678 19 18336551607096032056", "10816530 90 18410294671356083086", "10906281 52 18260269676393356819", "11273773 38 18337109063797162636", "11991303 11 17059772351182334685", "1200032 147 18113901589551682096", "12342043 65 13480783800445142640", "13383665 225 18262811790659595039", "13944108 23 18339362946654116720", "14117953 113 18411141334264772532", "1454969 45 18336260224125732973", "14664723 55 18261970642715929916", "14790565 3 18266459987114326496", "14840074 17 17822009856311122308", "14849402 71 18263077717575262106", "15064981 194 17535763119869282084", "15183329 4 16487265373498356848", "15198563 99 17549260788588782710", "15400415 2 18271516504326760907", "15439362 3 18409731777400558974", "15961568 22 18187364316242259285", "16993427 108 11527405731720564204", "17844677 252 18199467654746841131", "17980427 23 17314229036784378718", "19304671 126 16916784136486613480", "19427546 62 18408320003732386818", "19611394 137 17897175826319647993", "20715895 44 18338239366730727340", "23559900 14 18058720291355046554", "23569943 247 11311789367015262325", "24771750 20 18341620291344434862", "255183 451 17912930483394859702", "27425 322 17677055771623654994", "3411729 13 18409162195073614610", "397830 11 17895206514994591881", "4058900 60 18407764746022973986", "4073 2 18333733512309109683", "4112364 45 16371297743317684998", "4169191 19 18334855009726871629", "4197921 191 18341891854211358897", "444735 82 18338234856994480645", "45377200 153 15697141003169585925", "5265222 85 18123755515232461328", "59682541 52 16917358030306497524", "6057620 51 18338508747095350239", "9658208 31 18057595671991477866" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59191, 10, -2 }, { 1934, 10, -2 }, { 454, 10, -2 }, { 111, 10, -2 }, { 2186, 10, -2 }, { 269, 10, -2 }, { -5, 10, -2 }, { -2038, 10, -2 }, { -495, 10, -2 }, { -525, 10, -2 }, { -102, 10, -2 }, { -144, 10, -2 }, { -29, 10, -2 }, { -191, 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 { 130579, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3213, 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 { 2, 74, 64, 36, 21, 24, 47, 70, 26, 55, 59, 68, 54, 29, 65, 6, 53, 61, 3, 57, 51, 28, 27, 22, 20, 38, 56, 37, 71, 63, 1, 67, 52, 44, 23, 16, 73, 18, 62, 42, 4, 48, 45, 33, 60, 46, 8, 43, 19, 10, 49, 58, 39, 30, 11, 50, 5, 66, 35, 69, 72, 41, 40, 12, 9, 7, 14, 17, 13, 15, 32, 25, 34, 31 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.08", "11 -0.14", "12 0.3", "13 0.17", "14 0.08", "15 -0.15", "16 0.29", "17 -0.05", "18 1.16", "19 -0.14", "2 -0.34", "20 0.71", "21 -0.15", "22 -0.15", "23 0.12", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.19", "28 -0.15", "29 -0.15", "3 -0.34", "30 -0.15", "31 -0.15", "32 0.15", "35 0.4", "36 0.4", "37 0.15", "38 0.15", "39 0.37", "4 -0.34", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "5 -0.19", "6 -0.57", "7 -0.57", "8 -0.88", "9 -0.55" } }, { 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 { 6, 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 { "9", "1 6 acceptor", "1 7 acceptor", "1 8 cation", "1 8 donor", "1 9 donor", "5 1 10 12 14 17 rings", "6 19 21 22 24 25 26 rings", "6 23 27 28 29 30 31 rings", "6 7 10 11 12 13 15 rings" } } }, count { heavy-atom 31, 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 5 } } }