PC-Compounds ::= { { id { id cid 6976932 }, 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 }, element { o, o, o, o, o, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 16, 16 }, aid2 { 12, 13, 10, 24, 11, 25, 14, 26, 15, 7, 13, 15, 16, 15, 17, 17, 28, 29, 11, 12, 18, 13, 19, 14, 20, 21, 22, 23, 17, 27 }, order { single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 10, above 2, top 11, bottom 12, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 11, above 3, top 13, bottom 10, below 19, parity counterclockwise, type tetrahedral }, tetrahedral { center 12, above 1, top 14, bottom 10, below 20, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 6, bottom 11, below 21, 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 }, conformers { { x { { 13145, 10, -4 }, { 32594, 10, -4 }, { 9534, 10, -4 }, { 33463, 10, -4 }, { -17169, 10, -4 }, { -8451, 10, -4 }, { -10519, 10, -4 }, { -32099, 10, -4 }, { -46726, 10, -4 }, { 25601, 10, -4 }, { 11068, 10, -4 }, { 24106, 10, -4 }, { 5283, 10, -4 }, { 36348, 10, -4 }, { -19206, 10, -4 }, { -22662, 10, -4 }, { -34309, 10, -4 }, { 3087, 10, -3 }, { 6444, 10, -4 }, { 20866, 10, -4 }, { 6098, 10, -4 }, { 44918, 10, -4 }, { 38962, 10, -4 }, { 28459, 10, -4 }, { 14094, 10, -4 }, { 41467, 10, -4 }, { -2497, 10, -3 }, { -48017, 10, -4 }, { -55109, 10, -4 } }, y { { 7251, 10, -4 }, { -14831, 10, -4 }, { -25798, 10, -4 }, { 26793, 10, -4 }, { -19674, 10, -4 }, { -913, 10, -4 }, { 11049, 10, -4 }, { -4612, 10, -4 }, { 11791, 10, -4 }, { -7533, 10, -4 }, { -11775, 10, -4 }, { 7039, 10, -4 }, { -4642, 10, -4 }, { 13278, 10, -4 }, { -8916, 10, -4 }, { 14821, 10, -4 }, { 6671, 10, -4 }, { -8873, 10, -4 }, { -8233, 10, -4 }, { 13134, 10, -4 }, { -10753, 10, -4 }, { 13005, 10, -4 }, { 8247, 10, -4 }, { -13125, 10, -4 }, { -2894, 10, -3 }, { 3055, 10, -3 }, { 24356, 10, -4 }, { 20702, 10, -4 }, { 6764, 10, -4 } }, z { { 5696, 10, -4 }, { 2175, 10, -4 }, { -7642, 10, -4 }, { 5951, 10, -4 }, { 11898, 10, -4 }, { 1927, 10, -4 }, { -4355, 10, -4 }, { 4054, 10, -4 }, { -4476, 10, -4 }, { -7856, 10, -4 }, { -8339, 10, -4 }, { -3691, 10, -4 }, { 3791, 10, -4 }, { 2752, 10, -4 }, { 6228, 10, -4 }, { -6242, 10, -4 }, { -187, 10, -3 }, { -17339, 10, -4 }, { -17632, 10, -4 }, { -12225, 10, -4 }, { 12854, 10, -4 }, { -4044, 10, -4 }, { 12114, 10, -4 }, { 108, 10, -2 }, { 35, 10, -3 }, { 9999, 10, -4 }, { -11245, 10, -4 }, { -9151, 10, -4 }, { -1765, 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 "006A75A400000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 476154, 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 { 66042, 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 { "10608611 8 18409166593135845805", "10871710 139 16320066278469532372", "11132069 177 18187082884030111173", "11471102 20 18343301427200211276", "11543360 7 17703781540314141605", "13380535 76 18408602552392437659", "13897977 150 18411702097072082669", "14026960 21 18048882084996048640", "15219456 202 18410296921158920563", "15375358 24 18408882949490690557", "15775835 57 17988641938621607596", "16945 1 18198356069196011958", "18175812 5 18408608067030134766", "18186145 218 18059308633544874928", "200 152 17774999038548381719", "20201158 50 18340773619950857303", "20279233 1 18408889542006780217", "20528008 55 18334858303396516525", "20645477 56 18187366545255899633", "20645477 70 18130225965015309039", "20671657 53 17699018283943841022", "21486144 27 18409448064049581085", "21501502 16 18411414029320761071", "22096605 113 18343862216742806701", "23402539 116 18260821562637773711", "23402655 69 18200590302947021157", "23557571 272 18116452486044195463", "23559900 14 18333734594123519870", "2748010 2 18338531831721620422", "4047638 21 18335423434887440425", "495365 180 18201706341202601289", "5104073 3 18335141981749518585", "633830 44 18267015069151781517", "69090 78 18409726236465479279", "7364860 26 18337951169507849066", "77492 1 15984832510115568315", "81228 2 17823431555252966179", "8809292 202 18261683583727352154", "9709674 26 18410862027386969263" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 30058, 10, -2 }, { 693, 10, -2 }, { 225, 10, -2 }, { 9, 10, -1 }, { 268, 10, -2 }, { 1, 10, -1 }, { 0, 10, 0 }, { -32, 10, -1 }, { -4, 10, -2 }, { -13, 10, -1 }, { 8, 10, -2 }, { -1, 10, -2 }, { 19, 10, -2 }, { 12, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 631973, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1682, 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 { 2, 10, 3, 7, 4, 12, 13, 1, 8, 11, 9, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.56", "10 0.28", "11 0.28", "12 0.28", "13 0.58", "14 0.28", "15 0.84", "16 0.39", "17 0.5", "2 -0.68", "24 0.4", "25 0.4", "26 0.4", "27 0.06", "28 0.4", "29 0.4", "3 -0.68", "4 -0.68", "5 -0.57", "6 -0.3", "7 -0.51", "8 -0.66", "9 -0.85" } }, { 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 { 3, 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 { "13", "1 1 acceptor", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 7 acceptor", "1 8 donor", "1 9 donor", "5 1 10 11 12 13 rings", "6 6 7 8 15 16 17 rings" } } }, count { heavy-atom 17, 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 } } }