PC-Compounds ::= { { id { id cid 56143427 }, 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 }, element { cl, s, s, o, 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, 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, 2, 2, 2, 2, 3, 3, 3, 3, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32 }, aid2 { 19, 4, 5, 9, 17, 6, 7, 22, 27, 26, 11, 12, 23, 26, 54, 13, 33, 34, 14, 35, 36, 15, 37, 38, 16, 39, 40, 16, 41, 42, 43, 44, 18, 19, 20, 45, 24, 25, 26, 22, 23, 46, 47, 48, 49, 50, 51, 25, 52, 53, 28, 29, 30, 55, 31, 56, 32, 57, 32, 58, 59 }, order { single, double, double, single, single, double, double, 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, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 47843, 10, -4 }, { 23536, 10, -4 }, { -50168, 10, -4 }, { 28723, 10, -4 }, { 10791, 10, -4 }, { -61229, 10, -4 }, { -48854, 10, -4 }, { -44, 10, -2 }, { 35443, 10, -4 }, { -8426, 10, -4 }, { 4223, 10, -3 }, { 32495, 10, -4 }, { 53244, 10, -4 }, { 43922, 10, -4 }, { 62215, 10, -4 }, { 56595, 10, -4 }, { 22995, 10, -4 }, { 11597, 10, -4 }, { 33521, 10, -4 }, { 10723, 10, -4 }, { -33052, 10, -4 }, { -3519, 10, -3 }, { -20296, 10, -4 }, { 32648, 10, -4 }, { 21249, 10, -4 }, { -1151, 10, -4 }, { -50725, 10, -4 }, { -44931, 10, -4 }, { -56962, 10, -4 }, { -45373, 10, -4 }, { -57407, 10, -4 }, { -5161, 10, -3 }, { 34808, 10, -4 }, { 46791, 10, -4 }, { 23218, 10, -4 }, { 30909, 10, -4 }, { 59465, 10, -4 }, { 48878, 10, -4 }, { 40527, 10, -4 }, { 46415, 10, -4 }, { 71891, 10, -4 }, { 64241, 10, -4 }, { 64305, 10, -4 }, { 54668, 10, -4 }, { 3308, 10, -4 }, { -4158, 10, -3 }, { -32702, 10, -4 }, { -35835, 10, -4 }, { -2703, 10, -3 }, { -20565, 10, -4 }, { -1943, 10, -3 }, { 40765, 10, -4 }, { 20786, 10, -4 }, { -511, 10, -3 }, { -39956, 10, -4 }, { -61477, 10, -4 }, { -40845, 10, -4 }, { -62248, 10, -4 }, { -51948, 10, -4 } }, y { { -6568, 10, -4 }, { 12324, 10, -4 }, { -6952, 10, -4 }, { 15735, 10, -4 }, { 17474, 10, -4 }, { -11207, 10, -4 }, { -12088, 10, -4 }, { -42724, 10, -4 }, { 15748, 10, -4 }, { -23447, 10, -4 }, { 28898, 10, -4 }, { 11377, 10, -4 }, { 31388, 10, -4 }, { 2548, 10, -4 }, { 19344, 10, -4 }, { 10181, 10, -4 }, { -5284, 10, -4 }, { -11132, 10, -4 }, { -13312, 10, -4 }, { -25008, 10, -4 }, { -25113, 10, -4 }, { -10168, 10, -4 }, { -28191, 10, -4 }, { -27189, 10, -4 }, { -33036, 10, -4 }, { -31118, 10, -4 }, { 10679, 10, -4 }, { 17102, 10, -4 }, { 18163, 10, -4 }, { 31011, 10, -4 }, { 32072, 10, -4 }, { 38495, 10, -4 }, { 36939, 10, -4 }, { 29314, 10, -4 }, { 5605, 10, -4 }, { 19988, 10, -4 }, { 39607, 10, -4 }, { 35074, 10, -4 }, { -2943, 10, -4 }, { -5, 10, -1 }, { 23098, 10, -4 }, { 13702, 10, -4 }, { 286, 10, -3 }, { 16064, 10, -4 }, { -4845, 10, -4 }, { -294, 10, -2 }, { -30106, 10, -4 }, { -5061, 10, -4 }, { -5761, 10, -4 }, { -2342, 10, -3 }, { -39003, 10, -4 }, { -33589, 10, -4 }, { -43864, 10, -4 }, { -14261, 10, -4 }, { 11475, 10, -4 }, { 13365, 10, -4 }, { 36016, 10, -4 }, { 37903, 10, -4 }, { 49325, 10, -4 } }, z { { -21075, 10, -4 }, { -1095, 10, -3 }, { 12, 10, -4 }, { -24025, 10, -4 }, { -6418, 10, -4 }, { 8414, 10, -4 }, { -13512, 10, -4 }, { -455, 10, -4 }, { 862, 10, -4 }, { 11786, 10, -4 }, { -522, 10, -4 }, { 14742, 10, -4 }, { 975, 10, -3 }, { 19641, 10, -4 }, { 12571, 10, -4 }, { 23455, 10, -4 }, { -9783, 10, -4 }, { -4268, 10, -4 }, { -1418, 10, -3 }, { -3149, 10, -4 }, { 10772, 10, -4 }, { 8785, 10, -4 }, { 18531, 10, -4 }, { -13062, 10, -4 }, { -7547, 10, -4 }, { 2612, 10, -4 }, { -1203, 10, -4 }, { -12146, 10, -4 }, { 8778, 10, -4 }, { -13107, 10, -4 }, { 7817, 10, -4 }, { -3125, 10, -4 }, { 94, 10, -4 }, { -10485, 10, -4 }, { 15192, 10, -4 }, { 21324, 10, -4 }, { 5978, 10, -4 }, { 19114, 10, -4 }, { 28511, 10, -4 }, { 12096, 10, -4 }, { 16135, 10, -4 }, { 3394, 10, -4 }, { 26162, 10, -4 }, { 32515, 10, -4 }, { -1191, 10, -4 }, { 16171, 10, -4 }, { 1009, 10, -4 }, { 18447, 10, -4 }, { 2969, 10, -4 }, { 28386, 10, -4 }, { 20061, 10, -4 }, { -16428, 10, -4 }, { -6721, 10, -4 }, { 14519, 10, -4 }, { -19994, 10, -4 }, { 17414, 10, -4 }, { -21616, 10, -4 }, { 15596, 10, -4 }, { -3868, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0358AE4300000001" }, { 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 { 549567, 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 { 45709, 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 { "10042902 136 9583516546953269227", "10439779 11 18336824285673726672", "10764073 3 18189317014912836434", "10908659 184 18040729034899989057", "11374522 165 18200296754880649664", "11720765 8 17623853422543085151", "12107183 9 18261656143983165106", "12422481 6 18187354450770152648", "12925494 130 17756432561424080621", "13636023 20 17917418839644511763", "14223995 32 18263361408506774540", "14251764 38 18408322207203090123", "14347329 18 18115324339811324678", "144659 39 18114730625107440760", "14904385 31 18263087772024779269", "15968369 153 18267312117653741415", "16708801 149 18334857251003474349", "19053607 189 18335707139058368173", "21033648 144 18129676320939746319", "21033648 29 18410020952510099243", "21388113 180 18340486763279709720", "21859007 373 18410299142169111942", "22121540 332 18412829084270342364", "2838139 119 18412545405374657967", "3459 39 18270950340787957600", "376196 1 18411142398636621955", "508180 173 17976279948886598058", "508706 21 18334021601060338235", "550186 83 17022910008148164948", "6371009 1 18261384616029008845", "7918774 8 11747198144455766968" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 62881, 10, -2 }, { 1662, 10, -2 }, { 541, 10, -2 }, { 202, 10, -2 }, { 1165, 10, -2 }, { 81, 10, -2 }, { 6, 10, -2 }, { -1521, 10, -2 }, { 315, 10, -2 }, { 197, 10, -2 }, { 28, 10, -2 }, { -238, 10, -2 }, { -12, 10, -2 }, { 362, 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 { 1280313, 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 { 3629, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 7, 12, 80, 64, 77, 34, 42, 95, 44, 92, 28, 37, 30, 60, 97, 45, 108, 73, 94, 83, 53, 26, 70, 91, 29, 69, 66, 68, 54, 4, 109, 8, 19, 88, 93, 111, 59, 6, 43, 84, 14, 33, 81, 71, 21, 107, 110, 49, 87, 13, 63, 89, 78, 52, 38, 27, 25, 96, 76, 58, 105, 98, 23, 51, 82, 99, 100, 39, 102, 36, 9, 31, 65, 48, 74, 57, 104, 24, 17, 56, 46, 32, 5, 85, 101, 47, 106, 20, 50, 62, 40, 3, 103, 90, 15, 10, 72, 75, 18, 67, 2, 35, 86, 55, 11, 41, 61, 22, 79, 16 } } } } }, 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 { "36", "1 -0.18", "10 -0.73", "11 0.36", "12 0.36", "17 -0.01", "18 -0.15", "19 0.18", "2 1.45", "20 0.09", "22 0.11", "23 0.3", "24 -0.15", "25 -0.15", "26 0.54", "27 -0.01", "28 -0.15", "29 -0.15", "3 1.2", "30 -0.15", "31 -0.15", "32 -0.15", "4 -0.65", "45 0.15", "5 -0.65", "52 0.15", "53 0.15", "54 0.37", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "59 0.15", "6 -0.65", "7 -0.65", "8 -0.57", "9 -0.85" } }, { 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 { 104, 10, -1 } }, { 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 { "9", "1 10 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "6 17 18 19 20 24 25 rings", "6 27 28 29 30 31 32 rings", "7 9 11 12 13 14 15 16 rings" } } }, count { heavy-atom 32, 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 2 } } }