PC-Compounds ::= { { id { id cid 16195963 }, 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 }, element { s, f, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 19, 20, 20, 21 }, aid2 { 9, 10, 11, 4, 7, 9, 13, 23, 9, 19, 16, 21, 8, 10, 11, 12, 22, 14, 15, 24, 16, 25, 17, 26, 17, 27, 18, 28, 20, 29, 30, 31, 32, 21, 33, 34 }, order { single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 13, ltop 4, lbottom 25, right 16, rtop 6, rbottom 18, parity same, 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 }, conformers { { x { { -22898, 10, -4 }, { -13194, 10, -4 }, { -5509, 10, -4 }, { 6225, 10, -4 }, { 23, 10, -2 }, { 32626, 10, -4 }, { -17379, 10, -4 }, { -18595, 10, -4 }, { -6422, 10, -4 }, { -27537, 10, -4 }, { -16418, 10, -4 }, { -21942, 10, -4 }, { 15695, 10, -4 }, { -17587, 10, -4 }, { -23112, 10, -4 }, { 27599, 10, -4 }, { -20934, 10, -4 }, { 37308, 10, -4 }, { -259, 10, -3 }, { 48083, 10, -4 }, { 44282, 10, -4 }, { -37505, 10, -4 }, { 803, 10, -3 }, { -23629, 10, -4 }, { 12697, 10, -4 }, { -15888, 10, -4 }, { -25705, 10, -4 }, { -21841, 10, -4 }, { 3598, 10, -3 }, { -5286, 10, -4 }, { -10568, 10, -4 }, { 5696, 10, -4 }, { 57156, 10, -4 }, { 51238, 10, -4 } }, y { { 30693, 10, -4 }, { -9478, 10, -4 }, { 12286, 10, -4 }, { 6458, 10, -4 }, { 3533, 10, -3 }, { -6264, 10, -4 }, { 5712, 10, -4 }, { -8904, 10, -4 }, { 26128, 10, -4 }, { 13868, 10, -4 }, { -15937, 10, -4 }, { -15773, 10, -4 }, { 3346, 10, -4 }, { -29835, 10, -4 }, { -29672, 10, -4 }, { -2364, 10, -4 }, { -36703, 10, -4 }, { -5469, 10, -4 }, { 48916, 10, -4 }, { -11111, 10, -4 }, { -11227, 10, -4 }, { 10819, 10, -4 }, { 4362, 10, -4 }, { -10479, 10, -4 }, { 6039, 10, -4 }, { -35308, 10, -4 }, { -35022, 10, -4 }, { -47525, 10, -4 }, { -3481, 10, -4 }, { 51087, 10, -4 }, { 51665, 10, -4 }, { 55727, 10, -4 }, { -14673, 10, -4 }, { -15383, 10, -4 } }, z { { 4541, 10, -4 }, { -21377, 10, -4 }, { -1379, 10, -4 }, { -475, 10, -3 }, { -2948, 10, -4 }, { -9662, 10, -4 }, { 2023, 10, -4 }, { 1774, 10, -4 }, { -633, 10, -4 }, { 5407, 10, -4 }, { -10075, 10, -4 }, { 13444, 10, -4 }, { 4548, 10, -4 }, { -10252, 10, -4 }, { 13266, 10, -4 }, { 2536, 10, -4 }, { 1418, 10, -4 }, { 12722, 10, -4 }, { -1013, 10, -4 }, { 7263, 10, -4 }, { -6851, 10, -4 }, { 8282, 10, -4 }, { -14504, 10, -4 }, { 22792, 10, -4 }, { 14648, 10, -4 }, { -19477, 10, -4 }, { 22355, 10, -4 }, { 128, 10, -3 }, { 23246, 10, -4 }, { 9386, 10, -4 }, { -8008, 10, -4 }, { -3303, 10, -4 }, { 11747, 10, -4 }, { -14279, 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 "00F7217B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 641401, 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 { 30447, 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 { "11578080 2 17605541357071885077", "12173636 292 17977099063917034148", "12363563 72 18265889340574495702", "12553582 1 18195256730722601310", "12788726 201 18189072961379137770", "13004483 165 18198043953870110971", "13140716 1 18409730681566785216", "13149001 5 18046593911241211437", "14251757 5 18267884791365186964", "14844126 61 18336255791318641794", "15042514 8 18336835195069746779", "18915476 22 17328000579294927519", "20028762 73 18272375240166726149", "20101258 96 18338808917595286472", "20554085 129 17406798840756862160", "21421861 104 17832717042507823601", "21452121 199 17979622756381814954", "21524375 3 17838612254188213569", "21650355 55 18409727357050984408", "23598288 3 18262818314202655668", "23728640 28 18337951182028858403", "266924 87 17760920750075550173", "283562 15 18052814750384200321", "3084891 72 18193270802290344409", "3298306 158 17404584372983133350", "43471831 8 17832989339044723569", "58807428 26 17979083682368110409", "7097593 13 17763762274689593211", "81228 2 18269817805246442969" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40882, 10, -2 }, { 652, 10, -2 }, { 543, 10, -2 }, { 125, 10, -2 }, { 1196, 10, -2 }, { 38, 10, -1 }, { -17, 10, -2 }, { -278, 10, -2 }, { 119, 10, -2 }, { -571, 10, -2 }, { -7, 10, -2 }, { -1, 10, -1 }, { -83, 10, -2 }, { -5, 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 { 877769, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2293, 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, 68, 77, 57, 56, 21, 74, 4, 70, 75, 67, 78, 88, 58, 23, 38, 9, 60, 87, 69, 73, 41, 44, 10, 19, 16, 5, 37, 25, 8, 39, 52, 81, 51, 11, 63, 15, 46, 13, 6, 80, 59, 53, 12, 24, 30, 14, 79, 72, 83, 43, 26, 64, 76, 42, 54, 66, 34, 82, 62, 20, 22, 84, 45, 18, 31, 86, 40, 85, 65, 48, 50, 3, 28, 71, 61, 35, 2, 47, 32, 27, 36, 49, 17, 33, 55, 7, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.24", "10 -0.05", "11 0.19", "12 -0.15", "13 -0.05", "14 -0.15", "15 -0.15", "16 0.17", "17 -0.15", "18 -0.15", "19 0.25", "2 -0.19", "20 -0.14", "21 0.38", "22 0.15", "23 0.4", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.15", "33 0.15", "34 0.06", "4 -0.5", "5 -0.7", "6 -0.62", "7 0.07", "8 0.03", "9 0.64" } }, { 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 { "6", "1 4 donor", "1 6 acceptor", "3 3 5 9 cation", "5 1 3 7 9 10 rings", "5 6 16 18 20 21 rings", "6 8 11 12 14 15 17 rings" } } }, count { heavy-atom 21, 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 2 } } }