PC-Compounds ::= { { id { id cid 16769817 }, 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 }, element { cl, o, n, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 11, 11, 12, 12 }, aid2 { 13, 5, 23, 10, 5, 6, 10, 14, 7, 15, 8, 9, 16, 17, 18, 11, 19, 12, 20, 13, 21, 13, 22 }, order { single, single, single, triple, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 10, below 14, parity any, type tetrahedral }, tetrahedral { center 5, above 2, top 4, bottom 7, below 15, 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 }, conformers { { x { { -45598, 10, -4 }, { 19481, 10, -4 }, { 24877, 10, -4 }, { 13922, 10, -4 }, { 20783, 10, -4 }, { -1094, 10, -4 }, { 35612, 10, -4 }, { -9407, 10, -4 }, { -6545, 10, -4 }, { 20066, 10, -4 }, { -23169, 10, -4 }, { -20308, 10, -4 }, { -2862, 10, -3 }, { 15379, 10, -4 }, { 15801, 10, -4 }, { 41356, 10, -4 }, { 3986, 10, -3 }, { 37141, 10, -4 }, { -5279, 10, -4 }, { -38, 10, -3 }, { -29524, 10, -4 }, { -24414, 10, -4 }, { 23652, 10, -4 } }, y { { 219, 10, -4 }, { -8361, 10, -4 }, { 23044, 10, -4 }, { -811, 10, -4 }, { -11573, 10, -4 }, { -55, 10, -3 }, { -13212, 10, -4 }, { -9587, 10, -4 }, { 8727, 10, -4 }, { 12551, 10, -4 }, { -9347, 10, -4 }, { 8969, 10, -4 }, { -69, 10, -4 }, { -3625, 10, -4 }, { -21225, 10, -4 }, { -4287, 10, -4 }, { -21459, 10, -4 }, { -15372, 10, -4 }, { -16872, 10, -4 }, { 15772, 10, -4 }, { -16453, 10, -4 }, { 16219, 10, -4 }, { -15522, 10, -4 } }, z { { 3684, 10, -4 }, { 16475, 10, -4 }, { -3336, 10, -4 }, { -6094, 10, -4 }, { 2636, 10, -4 }, { -3628, 10, -4 }, { -624, 10, -4 }, { -10246, 10, -4 }, { 5249, 10, -4 }, { -4526, 10, -4 }, { -7986, 10, -4 }, { 7507, 10, -4 }, { 889, 10, -4 }, { -16625, 10, -4 }, { 109, 10, -3 }, { 2074, 10, -4 }, { 5209, 10, -4 }, { -11241, 10, -4 }, { -17173, 10, -4 }, { 10755, 10, -4 }, { -13209, 10, -4 }, { 14488, 10, -4 }, { 21562, 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 "00FFE31900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 271394, 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 { "10130415 120 18344145886732596755", "12251169 10 18341895168934340903", "12932764 1 17748819713777575855", "13538477 17 18201155550412332359", "13581323 91 17560795494281025007", "13760787 5 18343021108302783453", "14115302 16 17704075087953330142", "14993402 34 18339085886956053406", "15669948 3 17703227446387963111", "15775835 57 18341901851924773405", "16945 1 18338510837895097423", "17804303 29 17559678330696573198", "18186145 218 17821725035881213975", "19026448 4 17676206892664711501", "19422 9 18342177803921564519", "20201158 50 14923953305634245482", "20559304 39 18343868796711818884", "20645476 183 18270686501221199527", "20645477 70 18335138696178897999", "20871998 22 18194966245210276998", "22445834 79 18336827481182142299", "2255824 54 18261116292031220174", "23048698 100 18408609171126860465", "23402539 116 16199856264371967893", "23463225 33 18272091569622918415", "23552423 10 18412822507931710390", "3286 77 17313377894572569539", "369184 2 18187364341942607359", "474 4 18118126003035204348", "5084963 1 17917153788448569871", "7364860 26 18272370897437818772", "88987 49 16845284007638509951" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 25855, 10, -2 }, { 633, 10, -2 }, { 161, 10, -2 }, { 104, 10, -2 }, { 331, 10, -2 }, { 62, 10, -2 }, { -2, 10, -1 }, { -68, 10, -2 }, { -76, 10, -2 }, { -137, 10, -2 }, { 19, 10, -2 }, { -19, 10, -2 }, { -15, 10, -2 }, { -82, 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 { 521664, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 151, 10, 0 } } } } }, 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, 16, 3, 2, 11, 8, 6, 4, 5, 15, 12, 13, 10, 7, 9, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.18", "10 0.36", "11 -0.15", "12 -0.15", "13 0.18", "19 0.15", "2 -0.68", "20 0.15", "21 0.15", "22 0.15", "23 0.4", "3 -0.56", "4 0.34", "5 0.28", "6 -0.14", "8 -0.15", "9 -0.15" } }, { 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 { 2, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "6 6 8 9 11 12 13 rings" } } }, count { heavy-atom 13, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }