PC-Compounds ::= { { id { id cid 45257711 }, 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 }, element { o, o, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 8, 9, 4, 11, 25, 5, 8, 9, 10, 7, 8, 12, 9, 13, 14, 26, 17, 18, 15, 27, 16, 28, 22, 23, 16, 29, 30, 20, 31, 21, 32, 20, 21, 24, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43 }, order { double, double, single, single, single, double, single, single, single, single, single, double, single, double, double, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 12104, 10, -4 }, { 2205, 10, -3 }, { -8597, 10, -4 }, { 3433, 10, -4 }, { 5965, 10, -4 }, { 27715, 10, -4 }, { 30293, 10, -4 }, { 14276, 10, -4 }, { 19611, 10, -4 }, { -4226, 10, -4 }, { -20774, 10, -4 }, { 37972, 10, -4 }, { 43146, 10, -4 }, { -13639, 10, -4 }, { 50759, 10, -4 }, { 53345, 10, -4 }, { -3206, 10, -3 }, { -21655, 10, -4 }, { -45108, 10, -4 }, { -44226, 10, -4 }, { -33821, 10, -4 }, { -14314, 10, -4 }, { -24132, 10, -4 }, { -58116, 10, -4 }, { -786, 10, -3 }, { -3937, 10, -4 }, { 3621, 10, -3 }, { 45423, 10, -4 }, { 58695, 10, -4 }, { 63299, 10, -4 }, { -31511, 10, -4 }, { -13098, 10, -4 }, { -52943, 10, -4 }, { -34359, 10, -4 }, { -1586, 10, -3 }, { -5088, 10, -4 }, { -23246, 10, -4 }, { -34139, 10, -4 }, { -23425, 10, -4 }, { -22976, 10, -4 }, { -66555, 10, -4 }, { -5897, 10, -3 }, { -59011, 10, -4 } }, y { { -22887, 10, -4 }, { 2425, 10, -3 }, { -59, 10, -2 }, { -1774, 10, -4 }, { 10142, 10, -4 }, { -8859, 10, -4 }, { 3426, 10, -4 }, { -12005, 10, -4 }, { 13454, 10, -4 }, { 2035, 10, -3 }, { -7325, 10, -4 }, { -18328, 10, -4 }, { 6301, 10, -4 }, { 23716, 10, -4 }, { -15445, 10, -4 }, { -314, 10, -3 }, { -11697, 10, -4 }, { -4377, 10, -4 }, { -10174, 10, -4 }, { -1312, 10, -3 }, { -5801, 10, -4 }, { 16547, 10, -4 }, { 34345, 10, -4 }, { -11697, 10, -4 }, { -11593, 10, -4 }, { 25796, 10, -4 }, { -28003, 10, -4 }, { 15829, 10, -4 }, { -22799, 10, -4 }, { -889, 10, -4 }, { -14054, 10, -4 }, { -1452, 10, -4 }, { -16555, 10, -4 }, { -3598, 10, -4 }, { 24512, 10, -4 }, { 12229, 10, -4 }, { 10484, 10, -4 }, { 30006, 10, -4 }, { 39028, 10, -4 }, { 42207, 10, -4 }, { -9855, 10, -4 }, { -4526, 10, -4 }, { -21823, 10, -4 } }, z { { -12182, 10, -4 }, { 10738, 10, -4 }, { -10672, 10, -4 }, { -5564, 10, -4 }, { 236, 10, -4 }, { -1864, 10, -4 }, { 4107, 10, -4 }, { -693, 10, -3 }, { 5439, 10, -4 }, { 1771, 10, -4 }, { -3997, 10, -4 }, { -3077, 10, -4 }, { 8894, 10, -4 }, { -7112, 10, -4 }, { 1696, 10, -4 }, { 7676, 10, -4 }, { -10932, 10, -4 }, { 9609, 10, -4 }, { 9344, 10, -4 }, { -4262, 10, -4 }, { 16279, 10, -4 }, { -20343, 10, -4 }, { -533, 10, -3 }, { 16476, 10, -4 }, { -19065, 10, -4 }, { 11194, 10, -4 }, { -7704, 10, -4 }, { 13602, 10, -4 }, { 745, 10, -4 }, { 11393, 10, -4 }, { -21531, 10, -4 }, { 15601, 10, -4 }, { -9769, 10, -4 }, { 26908, 10, -4 }, { -27824, 10, -4 }, { -2427, 10, -3 }, { -21735, 10, -4 }, { -6262, 10, -4 }, { 4542, 10, -4 }, { -12857, 10, -4 }, { 9741, 10, -4 }, { 24712, 10, -4 }, { 20534, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2010.04.19" }, value sval "02B293EF00000001" }, { 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 { 1059415, 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 { 40616, 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 { "10366900 7 18260269655119435186", "10688039 33 18261112980437621453", "11796584 16 17022897960664887179", "12236239 1 17275106166921447147", "12363563 72 17968105252111816883", "12403814 3 18272082803658087687", "12422481 6 18271819977719442417", "12553582 1 18339370746097948631", "12633257 1 17917716828781031275", "13140716 1 18196652015331173554", "13540713 4 18126566722046954078", "13544653 18 18334856142874985951", "14251764 30 16443927066929004033", "14341114 328 16916796213987072019", "14739800 52 16270791437279020592", "14790565 3 17545601613786191100", "15475509 84 17846228725831984457", "15527383 91 18341337764015677483", "15885798 251 18261118495328266129", "17357779 13 18334844035462451037", "1813 80 17895202124915756637", "20600515 1 17313661676316126101", "20642791 268 17489316299262402361", "20739085 24 18339650065001323157", "21033650 10 12830599637699655478", "21267235 1 18341898468503354854", "21756936 100 15267335228306705394", "22182313 1 18058451998059585878", "23175994 123 17894911871442435653", "23184049 59 18272091646779524255", "23559900 14 17095800018287106772", "23845131 108 17475242301868263121", "2748010 2 18200300019261210308", "312423 11 17968106313053447044", "3380486 145 18266446789122775605", "350125 39 18413387657430996728", "465052 167 18336272331126772498", "5104073 3 18268136579680779634", "57527295 17 17825916348811584999", "59755656 520 17754163194576580509", "81228 2 18041569031538704493", "9709674 26 17983569711384116556" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 47719, 10, -2 }, { 1052, 10, -2 }, { 279, 10, -2 }, { 143, 10, -2 }, { 105, 10, -2 }, { 232, 10, -2 }, { -5, 10, -2 }, { -631, 10, -2 }, { 433, 10, -2 }, { -102, 10, -2 }, { -5, 10, -1 }, { -116, 10, -2 }, { -5, 10, -2 }, { 155, 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 { 1050079, 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 { 2568, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2010.04.19" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2, 3 } } } } }, 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 { "34", "1 -0.57", "10 -0.15", "11 0.1", "12 -0.15", "13 -0.15", "14 -0.28", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.14", "23 0.14", "24 0.14", "25 0.4", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "4 0.11", "5 0.01", "6 0.09", "7 0.09", "8 0.47", "9 0.47" } }, { 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 { 3, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "1 3 donor", "3 14 22 23 hydrophobe", "6 11 17 18 19 20 21 rings", "6 4 5 6 7 8 9 rings", "6 6 7 12 13 15 16 rings" } } }, count { heavy-atom 24, 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 26 } } }