PC-Compound ::= { id { id cid 429732 }, 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 { s, f, f, f, f, f, f, f, f, f, o, o, o, 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 } }, bonds { aid1 { 1, 1, 1, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 14, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 19, 20, 21, 22, 23, 24 }, aid2 { 11, 12, 13, 21, 21, 21, 22, 22, 24, 24, 25, 25, 25, 20, 15, 16, 26, 27, 17, 28, 29, 18, 30, 31, 20, 32, 33, 19, 34, 35, 23, 36, 37, 23, 22, 24, 38, 25 }, order { single, double, double, 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, single, single, single, single } }, stereo { planar { left 20, ltop 11, lbottom 17, right 23, rtop 19, rbottom 38, parity any, type planar } }, 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 { { -6685, 10, -4 }, { 8048, 10, -4 }, { 1035, 10, -3 }, { 21009, 10, -4 }, { 18985, 10, -4 }, { 36047, 10, -4 }, { 34396, 10, -4 }, { 47455, 10, -4 }, { 45198, 10, -4 }, { 57776, 10, -4 }, { -16241, 10, -4 }, { -8424, 10, -4 }, { -7518, 10, -4 }, { -44243, 10, -4 }, { -38725, 10, -4 }, { -57441, 10, -4 }, { -37266, 10, -4 }, { -56095, 10, -4 }, { -50765, 10, -4 }, { -29957, 10, -4 }, { 8712, 10, -4 }, { 20701, 10, -4 }, { -35979, 10, -4 }, { 34353, 10, -4 }, { 46309, 10, -4 }, { -36673, 10, -4 }, { -45924, 10, -4 }, { -28986, 10, -4 }, { -45257, 10, -4 }, { -63116, 10, -4 }, { -63583, 10, -4 }, { -31903, 10, -4 }, { -47145, 10, -4 }, { -66129, 10, -4 }, { -50014, 10, -4 }, { -56363, 10, -4 }, { -52812, 10, -4 }, { -30032, 10, -4 } }, y { { 219, 10, -3 }, { -3111, 10, -4 }, { 17034, 10, -4 }, { 6674, 10, -4 }, { -13489, 10, -4 }, { 1421, 10, -3 }, { -5572, 10, -4 }, { 3361, 10, -4 }, { -16555, 10, -4 }, { -1881, 10, -4 }, { 5946, 10, -4 }, { -11799, 10, -4 }, { 12658, 10, -4 }, { -17717, 10, -4 }, { -17533, 10, -4 }, { -10197, 10, -4 }, { -3766, 10, -4 }, { 3673, 10, -4 }, { 14726, 10, -4 }, { 6009, 10, -4 }, { 4021, 10, -4 }, { -502, 10, -4 }, { 14067, 10, -4 }, { 1005, 10, -4 }, { -3452, 10, -4 }, { -14169, 10, -4 }, { -28259, 10, -4 }, { -22588, 10, -4 }, { -23628, 10, -4 }, { -9568, 10, -4 }, { -16213, 10, -4 }, { -4854, 10, -4 }, { 61, 10, -4 }, { 671, 10, -3 }, { 2989, 10, -4 }, { 14958, 10, -4 }, { 24401, 10, -4 }, { 21, 10, -1 } }, z { { -3371, 10, -4 }, { 17052, 10, -4 }, { 908, 10, -3 }, { -14258, 10, -4 }, { -6291, 10, -4 }, { 6828, 10, -4 }, { 15754, 10, -4 }, { -15751, 10, -4 }, { -7342, 10, -4 }, { 2768, 10, -4 }, { 9166, 10, -4 }, { -6736, 10, -4 }, { -13359, 10, -4 }, { -4591, 10, -4 }, { 9726, 10, -4 }, { -6579, 10, -4 }, { 16214, 10, -4 }, { -13041, 10, -4 }, { -3902, 10, -4 }, { 7496, 10, -4 }, { 5523, 10, -4 }, { -2668, 10, -4 }, { -1409, 10, -4 }, { 3866, 10, -4 }, { -4174, 10, -4 }, { -11677, 10, -4 }, { -7168, 10, -4 }, { 9721, 10, -4 }, { 16103, 10, -4 }, { 2776, 10, -4 }, { -13415, 10, -4 }, { 25729, 10, -4 }, { 18997, 10, -4 }, { -16305, 10, -4 }, { -22148, 10, -4 }, { 5515, 10, -4 }, { -8673, 10, -4 }, { -7282, 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 "00068EA400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 239201, 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 { 10165, 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 18058714910662455584", "10366900 7 18412542102786835601", "11089746 13 17385441025102994676", "11315181 36 18202002140322550993", "11595378 159 12463300163321408159", "12166972 35 17203323438132324353", "12236239 1 17967250901142992110", "12788726 201 17386552562850650885", "12916748 109 11887956566381442305", "13583140 156 18060133245669479711", "14528608 73 17821729459196492428", "14573314 32 18411699876853572215", "14849402 71 12822711896185812914", "15183329 4 17168136845503182199", "15788980 27 18408608058635294291", "17349148 13 15985108530573379891", "17834072 33 18334576862626686909", "17844677 252 18202567288903952817", "17870717 6 18411139134993375815", "18222031 100 18410008853386538860", "19377110 9 13254791347985300431", "19489759 90 18408038503407313045", "200 152 17894346696637874161", "20645477 56 8430317926882530763", "21033648 29 16773500084822260673", "21150785 3 18261675964534217845", "21267235 1 14908181958322175284", "21682296 61 17274272625501793070", "21709351 56 17821451274243754615", "22393880 68 18334285492462129171", "23198884 109 16732979834902757063", "23402539 116 17458347437621930300", "23402655 69 16370723733876184209", "23557571 272 18337390448526533525", "23559900 14 18340477954829572753", "296302 2 12468636136215950193", "300161 21 16081087090784407688", "34797466 226 18270970136471845549", "5104073 3 12175630529377766990", "5283173 99 18335975377531181477", "542803 24 17748830708782882389", "7495541 125 17418370324444055568", "90127 26 18409451405333833257" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43527, 10, -2 }, { 1333, 10, -2 }, { 159, 10, -2 }, { 139, 10, -2 }, { 184, 10, -2 }, { 16, 10, -2 }, { -15, 10, -2 }, { 166, 10, -2 }, { 288, 10, -2 }, { -144, 10, -2 }, { 8, 10, -2 }, { -5, 10, -2 }, { 5, 10, -2 }, { 32, 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 { 891553, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2492, 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 { 1, 106, 47, 56, 116, 113, 42, 39, 97, 52, 91, 99, 111, 88, 64, 125, 120, 62, 90, 76, 93, 31, 101, 61, 107, 23, 79, 25, 112, 51, 94, 17, 8, 118, 110, 33, 3, 69, 122, 109, 49, 5, 108, 84, 26, 83, 103, 60, 78, 100, 27, 71, 98, 36, 48, 85, 44, 28, 114, 32, 72, 13, 121, 95, 77, 123, 66, 73, 75, 105, 67, 46, 82, 102, 7, 89, 68, 63, 96, 55, 12, 58, 40, 43, 104, 65, 86, 54, 115, 9, 45, 124, 34, 92, 2, 22, 74, 117, 19, 10, 29, 4, 87, 14, 80, 37, 30, 41, 70, 57, 21, 6, 119, 35, 20, 59, 50, 53, 16, 81, 18, 15, 24, 38, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "22", "1 1.38", "10 -0.34", "11 -0.26", "12 -0.65", "13 -0.65", "17 0.14", "19 0.14", "2 -0.34", "20 -0.06", "21 0.79", "22 0.68", "23 -0.29", "24 0.68", "25 1.02", "3 -0.34", "38 0.15", "4 -0.34", "5 -0.34", "6 -0.34", "7 -0.34", "8 -0.34", "9 -0.34" } }, { 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 { 72, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "2", "1 12 acceptor", "1 13 acceptor" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } }