PC-Compounds ::= { { id { id cid 54725348 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, element { o, o, o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 12, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 21, 21, 21, 22, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 32, 32, 33, 34, 35, 35, 35 }, aid2 { 11, 55, 12, 56, 13, 14, 13, 17, 26, 14, 18, 27, 8, 9, 10, 36, 11, 13, 12, 14, 19, 20, 15, 16, 17, 24, 18, 25, 28, 29, 22, 37, 23, 38, 22, 23, 30, 39, 40, 31, 41, 32, 42, 43, 44, 45, 46, 47, 48, 33, 49, 34, 50, 35, 51, 52, 33, 53, 34, 54, 57, 58, 59, 60, 61 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, double, double, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61 }, conformers { { x { { 17647, 10, -4 }, { -4972, 10, -4 }, { 5559, 10, -4 }, { -23425, 10, -4 }, { 23365, 10, -4 }, { -37778, 10, -4 }, { -442, 10, -4 }, { 10982, 10, -4 }, { -13544, 10, -4 }, { 1952, 10, -4 }, { 18993, 10, -4 }, { -15148, 10, -4 }, { 13042, 10, -4 }, { -25262, 10, -4 }, { 30234, 10, -4 }, { -28326, 10, -4 }, { 32123, 10, -4 }, { -39512, 10, -4 }, { -2592, 10, -4 }, { 8728, 10, -4 }, { 6414, 10, -4 }, { -36, 10, -3 }, { 1096, 10, -3 }, { 39276, 10, -4 }, { -30081, 10, -4 }, { 25431, 10, -4 }, { -49471, 10, -4 }, { 42736, 10, -4 }, { -5217, 10, -3 }, { 8808, 10, -4 }, { 49775, 10, -4 }, { -42681, 10, -4 }, { 51464, 10, -4 }, { -53735, 10, -4 }, { 22008, 10, -4 }, { -869, 10, -4 }, { -787, 10, -3 }, { 12355, 10, -4 }, { -3921, 10, -4 }, { 16275, 10, -4 }, { 38464, 10, -4 }, { -21719, 10, -4 }, { 18007, 10, -4 }, { 3533, 10, -3 }, { 24471, 10, -4 }, { -4679, 10, -3 }, { -53891, 10, -4 }, { -56721, 10, -4 }, { 44555, 10, -4 }, { -61102, 10, -4 }, { 8743, 10, -4 }, { 56, 10, -3 }, { 56612, 10, -4 }, { -43815, 10, -4 }, { 18925, 10, -4 }, { -8221, 10, -4 }, { 59615, 10, -4 }, { -63572, 10, -4 }, { 22213, 10, -4 }, { 23402, 10, -4 }, { 30504, 10, -4 } }, y { { 74, 10, -2 }, { -9711, 10, -4 }, { -15995, 10, -4 }, { 8801, 10, -4 }, { -24077, 10, -4 }, { -1816, 10, -4 }, { 5204, 10, -4 }, { -3846, 10, -4 }, { -162, 10, -4 }, { 19446, 10, -4 }, { -2479, 10, -4 }, { -6926, 10, -4 }, { -15082, 10, -4 }, { 2641, 10, -4 }, { -11696, 10, -4 }, { -12106, 10, -4 }, { -22513, 10, -4 }, { -9282, 10, -4 }, { 23619, 10, -4 }, { 2838, 10, -3 }, { 45662, 10, -4 }, { 36727, 10, -4 }, { 41488, 10, -4 }, { -9943, 10, -4 }, { -19957, 10, -4 }, { -35347, 10, -4 }, { 1048, 10, -4 }, { -31472, 10, -4 }, { -14042, 10, -4 }, { 59678, 10, -4 }, { -18875, 10, -4 }, { -24647, 10, -4 }, { -29677, 10, -4 }, { -21632, 10, -4 }, { 61186, 10, -4 }, { 5792, 10, -4 }, { 17148, 10, -4 }, { 2526, 10, -3 }, { 39854, 10, -4 }, { 48345, 10, -4 }, { -1563, 10, -4 }, { -22711, 10, -4 }, { -35448, 10, -4 }, { -3455, 10, -3 }, { -44734, 10, -4 }, { 6909, 10, -4 }, { -8357, 10, -4 }, { 6861, 10, -4 }, { -39999, 10, -4 }, { -12064, 10, -4 }, { 66448, 10, -4 }, { 63004, 10, -4 }, { -17354, 10, -4 }, { -30657, 10, -4 }, { 3449, 10, -4 }, { -822, 10, -3 }, { -36671, 10, -4 }, { -25248, 10, -4 }, { 54872, 10, -4 }, { 7158, 10, -3 }, { 58364, 10, -4 } }, z { { 12854, 10, -4 }, { 14736, 10, -4 }, { -26798, 10, -4 }, { -25044, 10, -4 }, { -14329, 10, -4 }, { -1024, 10, -3 }, { -10788, 10, -4 }, { -7354, 10, -4 }, { -5626, 10, -4 }, { -6223, 10, -4 }, { 3318, 10, -4 }, { 5847, 10, -4 }, { -17039, 10, -4 }, { -14521, 10, -4 }, { 5688, 10, -4 }, { 9907, 10, -4 }, { -3111, 10, -4 }, { 1854, 10, -4 }, { 6287, 10, -4 }, { -14519, 10, -4 }, { 2204, 10, -4 }, { 10501, 10, -4 }, { -10305, 10, -4 }, { 16336, 10, -4 }, { 2146, 10, -3 }, { -23414, 10, -4 }, { -1854, 10, -3 }, { -79, 10, -3 }, { 5779, 10, -4 }, { 6709, 10, -4 }, { 18458, 10, -4 }, { 25174, 10, -4 }, { 9934, 10, -4 }, { 17369, 10, -4 }, { 14227, 10, -4 }, { -21744, 10, -4 }, { 13189, 10, -4 }, { -24277, 10, -4 }, { 20282, 10, -4 }, { -16851, 10, -4 }, { 23213, 10, -4 }, { 27836, 10, -4 }, { -31445, 10, -4 }, { -28017, 10, -4 }, { -1787, 10, -3 }, { -27376, 10, -4 }, { -21978, 10, -4 }, { -12758, 10, -4 }, { -7269, 10, -4 }, { -78, 10, -4 }, { -1925, 10, -4 }, { 13135, 10, -4 }, { 26757, 10, -4 }, { 34147, 10, -4 }, { 21638, 10, -4 }, { 2377, 10, -3 }, { 11539, 10, -4 }, { 20213, 10, -4 }, { 23173, 10, -4 }, { 17363, 10, -4 }, { 7917, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "03430AE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 1252035, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 50796, 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 { "10074138 170 17904766570191260513", "10305334 12 16537319236247175202", "10985338 8 16482523202066674137", "11578080 2 17385723642509273877", "12160290 23 17684664120645465636", "12293681 160 17613404798151695869", "12293681 4 18192425269094860013", "12741549 16 18272079475232585385", "12788726 201 17832121858413362849", "12977781 61 17753309157752505543", "131258 38 17033661161830669859", "131258 43 18263099742916506246", "13134695 92 18411973689371418909", "13140716 1 18337677386590712248", "13383668 1 17464247602249712907", "13540713 4 17750222777310354079", "14068700 675 17604148138981034290", "14363568 33 18338795749204737044", "14713325 29 17839724982015843856", "14840074 17 18059849597819248902", "14955137 171 18269007551503373020", "15131766 46 16555327394553447416", "15361156 5 18055070961344920590", "15775530 1 18116141350419088461", "16090146 7 17172660055671742490", "16114785 44 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18047180856992350781", "81228 2 18050573932389856228", "9658208 31 17261323496962582684", "9981440 41 16907457825915357154" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 68684, 10, -2 }, { 926, 10, -2 }, { 702, 10, -2 }, { 244, 10, -2 }, { 622, 10, -2 }, { 1467, 10, -2 }, { 5, 10, -1 }, { -1209, 10, -2 }, { -41, 10, -1 }, { -799, 10, -2 }, { -208, 10, -2 }, { 85, 10, -2 }, { -131, 10, -2 }, { 247, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1532024, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3627, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 17, 13, 16, 11, 2, 12, 9, 15, 4, 5, 8, 14, 7, 6, 3, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "48", "1 -0.53", "10 -0.14", "11 0.05", "12 0.05", "13 0.62", "14 0.62", "15 0.03", "16 0.03", "17 0.12", "18 0.12", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.3", "27 0.3", "28 -0.15", "29 -0.15", "3 -0.57", "30 0.14", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "49 0.15", "5 -0.48", "50 0.15", "53 0.15", "54 0.15", "55 0.45", "56 0.45", "57 0.15", "58 0.15", "6 -0.48", "7 0.42", "8 -0.12", "9 -0.12" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 4, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "10", "1 1 donor", "1 2 donor", "1 3 acceptor", "1 35 hydrophobe", "1 4 acceptor", "6 10 19 20 21 22 23 rings", "6 15 17 24 28 31 33 rings", "6 16 18 25 29 32 34 rings", "6 5 8 11 13 15 17 rings", "6 6 9 12 14 16 18 rings" } } }, count { heavy-atom 35, 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 6 } } }