PC-Compounds ::= { { id { id cid 5385589 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, element { o, o, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 11, 50, 11, 4, 5, 21, 22, 6, 23, 24, 7, 25, 26, 8, 27, 28, 9, 29, 30, 10, 31, 32, 11, 33, 34, 15, 35, 13, 14, 36, 37, 17, 38, 39, 16, 40, 41, 18, 42, 19, 43, 44, 45, 46, 20, 47, 20, 48, 49 }, order { single, single, double, 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, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 10, ltop 8, lbottom 35, right 15, rtop 42, rbottom 18, parity opposite, type planar }, planar { left 16, ltop 14, lbottom 43, right 19, rtop 20, rbottom 48, parity same, type planar }, planar { left 18, ltop 15, lbottom 47, right 20, rtop 49, rbottom 19, parity opposite, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, conformers { { x { { -97837, 10, -4 }, { -86268, 10, -4 }, { -37651, 10, -4 }, { -25931, 10, -4 }, { -50613, 10, -4 }, { -13103, 10, -4 }, { -6215, 10, -3 }, { -1524, 10, -4 }, { -75057, 10, -4 }, { 10883, 10, -4 }, { -86661, 10, -4 }, { 71506, 10, -4 }, { 74624, 10, -4 }, { 72817, 10, -4 }, { 22812, 10, -4 }, { 70428, 10, -4 }, { 73923, 10, -4 }, { 34694, 10, -4 }, { 58494, 10, -4 }, { 46613, 10, -4 }, { -39632, 10, -4 }, { -34672, 10, -4 }, { -23861, 10, -4 }, { -28938, 10, -4 }, { -48747, 10, -4 }, { -53551, 10, -4 }, { -10124, 10, -4 }, { -15168, 10, -4 }, { -63955, 10, -4 }, { -59268, 10, -4 }, { 565, 10, -4 }, { -4585, 10, -4 }, { -7337, 10, -3 }, { -77973, 10, -4 }, { 9867, 10, -4 }, { 61334, 10, -4 }, { 78286, 10, -4 }, { 84647, 10, -4 }, { 6752, 10, -3 }, { 6656, 10, -3 }, { 83073, 10, -4 }, { 23768, 10, -4 }, { 78873, 10, -4 }, { 81173, 10, -4 }, { 63936, 10, -4 }, { 76151, 10, -4 }, { 33683, 10, -4 }, { 5763, 10, -3 }, { 47216, 10, -4 }, { -105375, 10, -4 } }, y { { -12489, 10, -4 }, { -10573, 10, -4 }, { 3952, 10, -4 }, { 8359, 10, -4 }, { 924, 10, -4 }, { 11515, 10, -4 }, { -3151, 10, -4 }, { 1573, 10, -3 }, { -602, 10, -3 }, { 19421, 10, -4 }, { -9773, 10, -4 }, { -15662, 10, -4 }, { -26796, 10, -4 }, { -1632, 10, -4 }, { 13609, 10, -4 }, { 9292, 10, -4 }, { -40508, 10, -4 }, { 17268, 10, -4 }, { 15098, 10, -4 }, { 11436, 10, -4 }, { 11816, 10, -4 }, { -497, 10, -3 }, { 455, 10, -4 }, { 17227, 10, -4 }, { -7103, 10, -4 }, { 979, 10, -3 }, { 2692, 10, -4 }, { 195, 10, -2 }, { 4836, 10, -4 }, { -12038, 10, -4 }, { 7674, 10, -4 }, { 24453, 10, -4 }, { -14293, 10, -4 }, { 2874, 10, -4 }, { 27371, 10, -4 }, { -17066, 10, -4 }, { -16551, 10, -4 }, { -25325, 10, -4 }, { -26367, 10, -4 }, { -662, 10, -4 }, { -367, 10, -4 }, { 5723, 10, -4 }, { 12466, 10, -4 }, { -41342, 10, -4 }, { -42407, 10, -4 }, { -48322, 10, -4 }, { 25183, 10, -4 }, { 22902, 10, -4 }, { 3506, 10, -4 }, { -15042, 10, -4 } }, z { { -3428, 10, -4 }, { 16012, 10, -4 }, { 916, 10, -4 }, { -7935, 10, -4 }, { -6693, 10, -4 }, { -209, 10, -4 }, { 256, 10, -3 }, { -9329, 10, -4 }, { -5133, 10, -4 }, { -1704, 10, -4 }, { 3813, 10, -4 }, { 3147, 10, -4 }, { -6884, 10, -4 }, { -2865, 10, -4 }, { -3664, 10, -4 }, { 7165, 10, -4 }, { -34, 10, -3 }, { 3717, 10, -4 }, { 9118, 10, -4 }, { 1736, 10, -4 }, { 8307, 10, -4 }, { 6564, 10, -4 }, { -15256, 10, -4 }, { -13651, 10, -4 }, { -13931, 10, -4 }, { -12444, 10, -4 }, { 5599, 10, -4 }, { 7031, 10, -4 }, { 9863, 10, -4 }, { 8311, 10, -4 }, { -16476, 10, -4 }, { -15233, 10, -4 }, { -12119, 10, -4 }, { -10834, 10, -4 }, { 5651, 10, -4 }, { 7018, 10, -4 }, { 11737, 10, -4 }, { -11068, 10, -4 }, { -15219, 10, -4 }, { -11793, 10, -4 }, { -6589, 10, -4 }, { -11087, 10, -4 }, { 13224, 10, -4 }, { 7819, 10, -4 }, { 3722, 10, -4 }, { -7673, 10, -4 }, { 11111, 10, -4 }, { 16631, 10, -4 }, { -5644, 10, -4 }, { 2307, 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 "00522D7500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 79913, 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 { 2543, 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 { "10066227 49 18410009914243616894", "11135609 127 11169920498679873150", "11315181 36 7925638813517565757", "11408170 108 18410014343410128763", "11638347 137 18343866636638674561", "125118 31 11023821799821961090", "12661589 4 18115297866783224322", "13668630 136 17967810561431416181", "14202775 3 18261114136813070203", "14216079 64 18409448081424433934", "14344974 52 9295285033394755369", "14729087 3 13614252490554163985", "155225 1 10592049071892630144", "15690457 1 18411696630122066349", "1754911 235 7853580102017851649", "1818759 1 18040438806662773537", "18335252 98 18409727370906895276", "20165401 70 18343295951824317198", "20281389 69 11527956655512055804", "20554085 129 13758356665479097508", "21130990 3 18271530780924900822", "21150785 3 13118272686099443113", "21267235 1 18040714792582213197", "21344244 181 18261111868515969634", "22224240 67 12895356607625651309", "246663 6 17822289115464184369", "2835820 83 18267304240953265470", "28498 318 18261387867277372021", "33532 11 18412260632115531014", "3711267 37 8069755134879803591", "5470011 282 12251901490480643808", "57634706 306 9511451218006470276", "57828716 16 17346604027973103498" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 39985, 10, -2 }, { 3545, 10, -2 }, { 303, 10, -2 }, { 95, 10, -2 }, { 4599, 10, -2 }, { 334, 10, -2 }, { 11, 10, -2 }, { 3, 10, 1 }, { 533, 10, -2 }, { -937, 10, -2 }, { -13, 10, -2 }, { 6, 10, -1 }, { 0, 10, 0 }, { 198, 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 { 745832, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2488, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 89, 18, 19, 17, 20, 49, 59, 41, 46, 21, 71, 13, 69, 93, 110, 14, 42, 11, 68, 91, 115, 23, 6, 63, 76, 73, 53, 58, 36, 114, 24, 61, 34, 99, 32, 28, 101, 109, 2, 3, 51, 15, 22, 95, 107, 70, 105, 54, 79, 40, 113, 78, 45, 98, 81, 85, 9, 43, 108, 10, 8, 5, 57, 29, 83, 31, 65, 12, 48, 88, 33, 44, 4, 37, 74, 97, 55, 38, 87, 103, 67, 7, 16, 66, 27, 72, 56, 96, 80, 112, 64, 50, 47, 75, 30, 94, 35, 106, 26, 60, 82, 111, 77, 100, 92, 90, 84, 104, 25, 52, 39, 102, 86, 62 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.65", "10 -0.29", "11 0.66", "14 0.14", "15 -0.15", "16 -0.29", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "35 0.15", "42 0.15", "43 0.15", "47 0.15", "48 0.15", "49 0.15", "50 0.5", "8 0.14", "9 0.06" } }, { 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 { 13, 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 { "5", "1 1 acceptor", "1 17 hydrophobe", "1 2 acceptor", "3 1 2 11 anion", "4 12 13 14 16 hydrophobe" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }