PC-Compounds ::= { { id { id cid 6918638 }, 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 }, element { s, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 1, 1, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 2, 3, 6, 8, 22, 7, 36, 12, 24, 22, 35, 9, 11, 10, 23, 13, 17, 14, 25, 15, 16, 14, 26, 27, 18, 28, 19, 29, 21, 30, 20, 31, 20, 32, 33, 22, 34 }, order { double, double, single, single, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single } }, stereo { planar { left 17, ltop 10, lbottom 30, right 21, rtop 34, rbottom 22, 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 }, conformers { { x { { -28405, 10, -4 }, { -40613, 10, -4 }, { -21444, 10, -4 }, { 47765, 10, -4 }, { 57754, 10, -4 }, { -31936, 10, -4 }, { 43934, 10, -4 }, { -17293, 10, -4 }, { -3568, 10, -4 }, { 5304, 10, -4 }, { -22144, 10, -4 }, { -20902, 10, -4 }, { 45, 10, -3 }, { -13273, 10, -4 }, { -1181, 10, -3 }, { -19457, 10, -4 }, { 19617, 10, -4 }, { -1111, 10, -4 }, { -8759, 10, -4 }, { 414, 10, -4 }, { 25328, 10, -4 }, { 40148, 10, -4 }, { 29, 10, -4 }, { -39951, 10, -4 }, { -32794, 10, -4 }, { 7208, 10, -4 }, { -17053, 10, -4 }, { -12927, 10, -4 }, { -26537, 10, -4 }, { 25957, 10, -4 }, { 6002, 10, -4 }, { -7565, 10, -4 }, { 8741, 10, -4 }, { 19505, 10, -4 }, { 37869, 10, -4 }, { 58254, 10, -4 } }, y { { -4591, 10, -4 }, { -12489, 10, -4 }, { -693, 10, -4 }, { -12033, 10, -4 }, { 10582, 10, -4 }, { 9442, 10, -4 }, { 8437, 10, -4 }, { -13361, 10, -4 }, { -11103, 10, -4 }, { -18115, 10, -4 }, { -2263, 10, -3 }, { 17154, 10, -4 }, { -27382, 10, -4 }, { -29639, 10, -4 }, { 22786, 10, -4 }, { 18898, 10, -4 }, { -15769, 10, -4 }, { 30269, 10, -4 }, { 26383, 10, -4 }, { 32068, 10, -4 }, { -4797, 10, -4 }, { -3416, 10, -4 }, { -4085, 10, -4 }, { 8682, 10, -4 }, { -24496, 10, -4 }, { -32929, 10, -4 }, { -36838, 10, -4 }, { 21793, 10, -4 }, { 14492, 10, -4 }, { -23615, 10, -4 }, { 34741, 10, -4 }, { 27777, 10, -4 }, { 37898, 10, -4 }, { 3448, 10, -4 }, { 15461, 10, -4 }, { 14867, 10, -4 } }, z { { -12818, 10, -4 }, { -13913, 10, -4 }, { -25019, 10, -4 }, { 171, 10, -3 }, { -9261, 10, -4 }, { -3464, 10, -4 }, { -8315, 10, -4 }, { -26, 10, -2 }, { -3659, 10, -4 }, { 4509, 10, -4 }, { 6628, 10, -4 }, { 1598, 10, -4 }, { 13737, 10, -4 }, { 14796, 10, -4 }, { -7276, 10, -4 }, { 1531, 10, -3 }, { 3406, 10, -4 }, { -2366, 10, -4 }, { 20219, 10, -4 }, { 11379, 10, -4 }, { -2049, 10, -4 }, { -2554, 10, -4 }, { -11115, 10, -4 }, { 2936, 10, -4 }, { 7684, 10, -4 }, { 20201, 10, -4 }, { 21997, 10, -4 }, { -18024, 10, -4 }, { 22275, 10, -4 }, { 7483, 10, -4 }, { -9248, 10, -4 }, { 30924, 10, -4 }, { 15201, 10, -4 }, { -6009, 10, -4 }, { -12405, 10, -4 }, { -17973, 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 "006991EE00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 522622, 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 { 35539, 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 { "10871710 139 18338803299440745373", "1100329 8 18411709798344363025", "11112241 14 16768997829393742000", "121448 382 18267013965001963856", "12156800 1 17191291469304254841", "12539773 59 18272650108397338613", "12788726 201 18412823564736193392", "128993 33 17407406831831375393", "13027679 85 18337677537167430851", "13032168 30 18341612581703687840", "13965767 371 14740678633325997267", "13994607 96 18335436667792403894", "14123250 116 18199194988215519040", "14251751 93 17766277579136245398", "14787075 74 18410011005855958251", "14931854 50 18408880750409186180", "15183329 4 18189066331021018630", "17357779 13 18200874110027475136", "17492 54 18334283271805573709", "20510252 161 18188215398081419594", "20775438 99 16975294832400596287", "21141583 151 18343016666895370072", "21623110 236 18339932627058752280", "23419403 2 18048034366131832307", "23557571 272 18267602341362601238", "23558518 356 18051132497450849226", "394222 165 17242150371858397315", "469060 322 16806753817266127074", "531348 171 17845946113485323630", "6438718 38 17917162601884972200", "6786 2 15765591962122656225", "81228 2 18341058427922065720" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 42316, 10, -2 }, { 71, 10, -1 }, { 415, 10, -2 }, { 169, 10, -2 }, { 1282, 10, -2 }, { 14, 10, -1 }, { -5, 10, -2 }, { -6, 10, -2 }, { -338, 10, -2 }, { -169, 10, -2 }, { 22, 10, -1 }, { -127, 10, -2 }, { 22, 10, -2 }, { -86, 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 { 885221, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2379, 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, 10, 4, 27, 37, 33, 8, 3, 7, 28, 39, 22, 2, 23, 34, 38, 6, 12, 19, 17, 29, 25, 5, 35, 21, 40, 26, 32, 24, 36, 30, 15, 20, 14, 18, 11, 9, 31, 16, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 1.45", "10 0.03", "11 -0.15", "12 0.2", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.18", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "21 -0.14", "22 0.62", "23 0.15", "24 0.42", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.4", "4 -0.57", "5 -0.44", "6 -0.76", "7 -0.39", "8 -0.01", "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 { 6, 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 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 donor", "1 7 donor", "6 12 15 16 18 19 20 rings", "6 8 9 10 11 13 14 rings" } } }, count { heavy-atom 22, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }