PC-Compounds ::= { { id { id cid 65181 }, 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 }, element { br, cl, o, o, o, o, o, o, 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, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 21, 22, 23 }, aid2 { 22, 20, 13, 14, 14, 16, 10, 31, 11, 32, 12, 33, 15, 35, 18, 19, 36, 11, 12, 24, 13, 25, 14, 26, 15, 27, 28, 29, 30, 17, 19, 18, 20, 21, 34, 22, 23, 37, 23, 38 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 10, above 5, top 11, bottom 12, below 24, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 6, top 13, bottom 10, below 25, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 7, top 14, bottom 10, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 3, top 11, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 4, bottom 12, below 28, 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 }, conformers { { x { { -57044, 10, -4 }, { -23461, 10, -4 }, { 21313, 10, -4 }, { 757, 10, -4 }, { 40983, 10, -4 }, { 44389, 10, -4 }, { 12509, 10, -4 }, { 33018, 10, -4 }, { -1895, 10, -3 }, { 34336, 10, -4 }, { 42164, 10, -4 }, { 20144, 10, -4 }, { 34179, 10, -4 }, { 13319, 10, -4 }, { 41087, 10, -4 }, { -9257, 10, -4 }, { -23121, 10, -4 }, { -29088, 10, -4 }, { -6813, 10, -4 }, { -31364, 10, -4 }, { -42942, 10, -4 }, { -4524, 10, -3 }, { -50917, 10, -4 }, { 33964, 10, -4 }, { 52022, 10, -4 }, { 20281, 10, -4 }, { 3259, 10, -3 }, { 11755, 10, -4 }, { 42333, 10, -4 }, { 50895, 10, -4 }, { 35597, 10, -4 }, { 3588, 10, -3 }, { 3489, 10, -4 }, { 223, 10, -3 }, { 2432, 10, -3 }, { -20285, 10, -4 }, { -4737, 10, -3 }, { -61705, 10, -4 } }, y { { 21018, 10, -4 }, { 22075, 10, -4 }, { -7732, 10, -4 }, { 3326, 10, -4 }, { 26915, 10, -4 }, { 7087, 10, -4 }, { 24249, 10, -4 }, { -32554, 10, -4 }, { -23282, 10, -4 }, { 14407, 10, -4 }, { 3367, 10, -4 }, { 15534, 10, -4 }, { -9709, 10, -4 }, { 1839, 10, -4 }, { -20937, 10, -4 }, { -5128, 10, -4 }, { -2745, 10, -4 }, { -14388, 10, -4 }, { -17676, 10, -4 }, { 8085, 10, -4 }, { -15747, 10, -4 }, { 6869, 10, -4 }, { -4873, 10, -4 }, { 12302, 10, -4 }, { 2146, 10, -4 }, { 2006, 10, -3 }, { -12968, 10, -4 }, { -1411, 10, -4 }, { -18522, 10, -4 }, { -23206, 10, -4 }, { 33653, 10, -4 }, { 6765, 10, -4 }, { 24577, 10, -4 }, { -23393, 10, -4 }, { -30344, 10, -4 }, { -32603, 10, -4 }, { -24886, 10, -4 }, { -581, 10, -3 } }, z { { 7303, 10, -4 }, { 9908, 10, -4 }, { 458, 10, -3 }, { 4252, 10, -4 }, { -6621, 10, -4 }, { 12566, 10, -4 }, { -10945, 10, -4 }, { 5483, 10, -4 }, { -7306, 10, -4 }, { -8168, 10, -4 }, { -1051, 10, -4 }, { -2607, 10, -4 }, { -1414, 10, -4 }, { -2358, 10, -4 }, { 6236, 10, -4 }, { 335, 10, -4 }, { 347, 10, -4 }, { -4537, 10, -4 }, { -4351, 10, -4 }, { 3991, 10, -4 }, { -5967, 10, -4 }, { 2614, 10, -4 }, { -2291, 10, -4 }, { -1893, 10, -3 }, { -5661, 10, -4 }, { 7381, 10, -4 }, { -11777, 10, -4 }, { -12753, 10, -4 }, { 1684, 10, -3 }, { 1958, 10, -4 }, { -11113, 10, -4 }, { 17251, 10, -4 }, { -7322, 10, -4 }, { -5891, 10, -4 }, { 9231, 10, -4 }, { -10975, 10, -4 }, { -9784, 10, -4 }, { -3359, 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 "0000FE9D00000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 607373, 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 { 81358, 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 { "10062212 137 18272927220278074351", "10595046 47 18339359781426139383", "10616163 171 18269275827497496094", "10759866 29 18410580621044858572", "10906281 52 18041007288776944288", "11756154 67 17619917158352680278", "12107183 9 18050849922940938099", "12236239 1 18411418418966949424", "12422481 6 18043544815490569885", "12553582 1 18117548536424742362", "12670546 56 18272083902868944058", "12788726 201 17775016652046213665", "13073987 5 18412261753133897195", "13167823 11 18412262848092198639", "13533116 47 18412260662032907715", "13583140 156 18114198431483203305", "13785724 45 17835808490826936366", "14178342 30 18123453132792745402", "14739800 52 18059281193242025424", "14790565 3 18343028753260694097", "15196674 1 18412827980194597557", "15250474 111 18341601655428777967", "15256400 18 18269274564781631993", "15442244 35 18338517439391550498", "17349148 13 17988923349289996191", "17492 89 18411140246699711911", "17818456 19 18129383700432575825", "17844677 252 18408895039955517123", "1813 80 17313104120899293908", "18335252 114 18262788559635275629", "20511986 3 18271792536777749088", "20645477 70 18186797002496114930", "20715895 44 18196653987196110985", "20739085 24 17968094278919262476", "21065198 48 18410856577004392111", "21267235 1 18410582794330205646", "21421861 104 18114170892590764258", "23402539 116 18131346410820126621", "23557571 272 17774453788081555165", "23559900 14 17846229799721013758", "23598288 3 18129663135753826663", "2838139 119 18043804283323816885", "3004659 81 18343022151489583034", "335352 9 18340207367135807303", "34797466 226 17130719459750993260", "350125 39 18339082566825052989", "3680242 22 18269284478104468673", "4214541 1 18413107255926487093", "474 4 17896321505188993692", "5104073 3 18411982455663427731", "543358 83 18409732859194143382", "633830 44 18113616777058282707", "67856867 119 18411975901648834984", "8272917 22 18408044013718816502", "9709674 26 18341620338330572742", "9971528 1 18335417959326241084", "9981440 41 17398950968949667153" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44094, 10, -2 }, { 1186, 10, -2 }, { 303, 10, -2 }, { 93, 10, -2 }, { 316, 10, -2 }, { 18, 10, -2 }, { 4, 10, -2 }, { -222, 10, -2 }, { 139, 10, -2 }, { -105, 10, -2 }, { -13, 10, -2 }, { -28, 10, -2 }, { -2, 10, -1 }, { -215, 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 { 930331, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2535, 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, 5, 14, 38, 45, 40, 28, 44, 41, 36, 18, 42, 43, 30, 27, 39, 34, 33, 4, 12, 13, 26, 22, 9, 37, 1, 17, 6, 10, 29, 7, 32, 24, 25, 20, 15, 3, 16, 8, 21, 11, 19, 23, 31, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.11", "10 0.28", "11 0.28", "12 0.28", "13 0.28", "14 0.56", "15 0.28", "16 0.06", "18 -0.15", "19 -0.3", "2 -0.18", "20 0.18", "21 -0.15", "22 0.11", "23 -0.15", "3 -0.56", "31 0.4", "32 0.4", "33 0.4", "34 0.15", "35 0.4", "36 0.27", "37 0.15", "38 0.15", "4 -0.34", "5 -0.68", "6 -0.68", "7 -0.68", "8 -0.68", "9 0.03" } }, { 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 { 42, 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 { "16", "1 1 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 6 donor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "1 8 donor", "1 9 cation", "1 9 donor", "5 9 16 17 18 19 rings", "6 17 18 20 21 22 23 rings", "6 3 10 11 12 13 14 rings" } } }, count { heavy-atom 23, atom-chiral 5, atom-chiral-def 5, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }