PC-Compounds ::= { { id { id cid 877366 }, 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 }, element { o, o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18 }, aid2 { 7, 8, 10, 12, 10, 19, 31, 19, 7, 9, 10, 11, 9, 13, 20, 21, 22, 23, 14, 15, 24, 25, 26, 16, 19, 17, 27, 18, 28, 18, 29, 30 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, 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 }, conformers { { x { { 40985, 10, -4 }, { -2998, 10, -4 }, { 887, 10, -4 }, { -26126, 10, -4 }, { -9611, 10, -4 }, { 19285, 10, -4 }, { 29126, 10, -4 }, { 3818, 10, -3 }, { 2466, 10, -3 }, { 4942, 10, -4 }, { 29794, 10, -4 }, { -16316, 10, -4 }, { 4965, 10, -3 }, { -24603, 10, -4 }, { -21632, 10, -4 }, { -38207, 10, -4 }, { -35237, 10, -4 }, { -43523, 10, -4 }, { -19258, 10, -4 }, { 19708, 10, -4 }, { 23927, 10, -4 }, { 40093, 10, -4 }, { 2587, 10, -3 }, { 56781, 10, -4 }, { 54827, 10, -4 }, { 46455, 10, -4 }, { -15239, 10, -4 }, { -44945, 10, -4 }, { -39377, 10, -4 }, { -54121, 10, -4 }, { -22456, 10, -4 } }, y { { -1216, 10, -4 }, { -2809, 10, -4 }, { -8895, 10, -4 }, { 25177, 10, -4 }, { 23767, 10, -4 }, { -276, 10, -3 }, { -4275, 10, -4 }, { 2201, 10, -4 }, { 1356, 10, -4 }, { -5257, 10, -4 }, { -8305, 10, -4 }, { -491, 10, -3 }, { 5957, 10, -4 }, { 5387, 10, -4 }, { -17566, 10, -4 }, { 3029, 10, -4 }, { -19927, 10, -4 }, { -9629, 10, -4 }, { 18675, 10, -4 }, { 3517, 10, -4 }, { -1488, 10, -4 }, { -8203, 10, -4 }, { -18437, 10, -4 }, { -2316, 10, -4 }, { 14624, 10, -4 }, { 8533, 10, -4 }, { -25636, 10, -4 }, { 10876, 10, -4 }, { -2978, 10, -3 }, { -11462, 10, -4 }, { 34112, 10, -4 } }, z { { -3975, 10, -4 }, { 748, 10, -3 }, { -1468, 10, -3 }, { -11387, 10, -4 }, { 4167, 10, -4 }, { -807, 10, -4 }, { -9862, 10, -4 }, { 8875, 10, -4 }, { 11259, 10, -4 }, { -3742, 10, -4 }, { -23995, 10, -4 }, { 5487, 10, -4 }, { 17258, 10, -4 }, { 1033, 10, -4 }, { 7957, 10, -4 }, { -951, 10, -4 }, { 5972, 10, -4 }, { 1518, 10, -4 }, { -1607, 10, -4 }, { 20618, 10, -4 }, { -30229, 10, -4 }, { -27708, 10, -4 }, { -25305, 10, -4 }, { 17949, 10, -4 }, { 13032, 10, -4 }, { 27404, 10, -4 }, { 11436, 10, -4 }, { -4291, 10, -4 }, { 7904, 10, -4 }, { 2, 10, -4 }, { -13102, 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 "000D633600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 465271, 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 { 3558, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10646746 165 18410573942618529096", "11132069 177 18413394241514991705", "11640471 11 17168717310164431741", "12107183 9 17392738295030027352", "12173636 292 18045777893346243709", "12236239 1 17022900164188467691", "12403259 415 18131635560750245260", "12403814 3 18059565940629821723", "13296909 8 18040707043949020981", "13583140 156 18270379634640603194", "14386348 63 18202849859102202275", "14739800 52 17969505004020036660", "15342168 16 16701738375265655304", "15961568 22 18190744322581965988", "16752209 62 18186524284772903131", "16945 1 18260274036022545343", "17349148 13 17240483619478218474", "173720 79 17459181886002839029", "18186145 218 18129955472338532498", "19049666 15 18057614157177356478", "192875 21 17095241436210105692", "200 152 15864061087821504058", "20279233 1 18201725067334111610", "204376 136 16916781950706454770", "20510252 161 18410573951155852977", "20600515 1 18337116773405260121", "20645477 70 17131556046587057718", "20693207 138 17845396391334653350", "21033648 29 17774988086513860800", "21065201 7 18335707104940826354", "21728266 224 18041546031556382987", "22943178 12 18201726106911200830", "2297311 6 18338249227099932590", "23048698 100 16226052205859695110", "23402539 116 18336817672067552007", "23557571 272 18342185444267450980", "23559900 14 18339088081721414422", "3268164 11 18408879629517719061", "474 4 14691419889726729354", "573450 72 17822001004229875082", "6049 1 18059028193628805150", "621550 34 17775570848866379878", "633830 44 16128389155074889198", "6913067 236 17916568947020649159", "7615 1 17167869664135181580", "77492 1 17095531690105152990", "81228 2 18264510428602158977" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36166, 10, -2 }, { 898, 10, -2 }, { 189, 10, -2 }, { 152, 10, -2 }, { 399, 10, -2 }, { 1, 10, 0 }, { -57, 10, -2 }, { -73, 10, -2 }, { 192, 10, -2 }, { -229, 10, -2 }, { -21, 10, -2 }, { 191, 10, -2 }, { -24, 10, -2 }, { 167, 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 { 786022, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1977, 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 "2012.02.08" }, value ivec { 1, 128, 105, 20, 18, 50, 56, 121, 59, 22, 84, 66, 73, 82, 126, 104, 102, 37, 88, 114, 29, 58, 115, 40, 21, 71, 38, 112, 78, 3, 123, 99, 111, 62, 87, 98, 43, 48, 51, 12, 107, 6, 49, 110, 95, 46, 120, 27, 101, 60, 116, 85, 8, 93, 36, 86, 61, 72, 108, 89, 17, 103, 124, 57, 34, 69, 127, 81, 10, 90, 30, 63, 125, 54, 119, 44, 92, 67, 64, 83, 11, 113, 65, 117, 26, 47, 70, 97, 68, 122, 19, 39, 55, 41, 42, 76, 7, 31, 23, 9, 91, 100, 106, 14, 53, 74, 45, 5, 77, 28, 2, 52, 109, 15, 96, 32, 4, 35, 80, 118, 75, 16, 25, 94, 24, 33, 13, 79 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.28", "10 0.81", "11 0.18", "12 0.08", "13 0.18", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.63", "2 -0.23", "20 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.5", "4 -0.65", "5 -0.57", "6 -0.09", "7 -0.04", "8 -0.04", "9 -0.15" } }, { 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 { 4, 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 { "7", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 19 anion", "5 1 6 7 8 9 rings", "6 12 14 15 16 17 18 rings" } } }, count { heavy-atom 19, 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 1 } } }