PC-Compounds ::= { { id { id cid 70530972 }, 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 }, element { o, o, o, o, 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, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 27, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 6, 12, 7, 13, 26, 29, 26, 8, 9, 10, 9, 11, 8, 11, 31, 32, 16, 17, 33, 14, 34, 35, 15, 36, 37, 18, 19, 20, 21, 38, 39, 40, 26, 41, 22, 42, 23, 43, 24, 44, 25, 45, 27, 46, 27, 47, 28, 48, 28, 49, 50, 51, 30, 52, 53, 54, 55, 56 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 16, right 17, rtop 26, rbottom 41, 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, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56 }, conformers { { x { { 25393, 10, -4 }, { -20356, 10, -4 }, { -20811, 10, -4 }, { -4053, 10, -4 }, { -4798, 10, -4 }, { 123, 10, -2 }, { -10855, 10, -4 }, { -14536, 10, -4 }, { 862, 10, -3 }, { -8725, 10, -4 }, { 2563, 10, -4 }, { 28446, 10, -4 }, { -1589, 10, -3 }, { 43221, 10, -4 }, { -27703, 10, -4 }, { -8876, 10, -4 }, { -11712, 10, -4 }, { 48498, 10, -4 }, { 51681, 10, -4 }, { -34748, 10, -4 }, { -31638, 10, -4 }, { 62234, 10, -4 }, { 65417, 10, -4 }, { -45728, 10, -4 }, { -42619, 10, -4 }, { -11374, 10, -4 }, { 70693, 10, -4 }, { -49665, 10, -4 }, { -22077, 10, -4 }, { -329, 10, -2 }, { -25025, 10, -4 }, { 16284, 10, -4 }, { 5409, 10, -4 }, { 256, 10, -2 }, { 23325, 10, -4 }, { -11095, 10, -4 }, { -8854, 10, -4 }, { -16021, 10, -4 }, { -1179, 10, -3 }, { 1048, 10, -4 }, { -14856, 10, -4 }, { 42019, 10, -4 }, { 47697, 10, -4 }, { -31798, 10, -4 }, { -26249, 10, -4 }, { 66344, 10, -4 }, { 72005, 10, -4 }, { -51218, 10, -4 }, { -45688, 10, -4 }, { 81388, 10, -4 }, { -58217, 10, -4 }, { -24745, 10, -4 }, { -12543, 10, -4 }, { -30458, 10, -4 }, { -4246, 10, -3 }, { -34136, 10, -4 } }, y { { -1372, 10, -4 }, { 12236, 10, -4 }, { -49351, 10, -4 }, { -33526, 10, -4 }, { -19486, 10, -4 }, { -4126, 10, -4 }, { 2761, 10, -4 }, { -9774, 10, -4 }, { -16663, 10, -4 }, { -32823, 10, -4 }, { 5586, 10, -4 }, { 11646, 10, -4 }, { 24834, 10, -4 }, { 12623, 10, -4 }, { 33956, 10, -4 }, { -34187, 10, -4 }, { -42589, 10, -4 }, { 9126, 10, -4 }, { 17031, 10, -4 }, { 34262, 10, -4 }, { 42132, 10, -4 }, { 10036, 10, -4 }, { 17941, 10, -4 }, { 42743, 10, -4 }, { 50612, 10, -4 }, { -41015, 10, -4 }, { 14443, 10, -4 }, { 50917, 10, -4 }, { -49118, 10, -4 }, { -58855, 10, -4 }, { -11885, 10, -4 }, { -24172, 10, -4 }, { 1528, 10, -3 }, { 19378, 10, -4 }, { 13511, 10, -4 }, { 23672, 10, -4 }, { 29565, 10, -4 }, { -27181, 10, -4 }, { -44295, 10, -4 }, { -32185, 10, -4 }, { -5231, 10, -3 }, { 5654, 10, -4 }, { 19764, 10, -4 }, { 27924, 10, -4 }, { 41971, 10, -4 }, { 7307, 10, -4 }, { 21367, 10, -4 }, { 42977, 10, -4 }, { 56973, 10, -4 }, { 15148, 10, -4 }, { 57518, 10, -4 }, { -39003, 10, -4 }, { -52012, 10, -4 }, { -68989, 10, -4 }, { -56193, 10, -4 }, { -58931, 10, -4 } }, z { { 4212, 10, -4 }, { 4665, 10, -4 }, { -9331, 10, -4 }, { -10403, 10, -4 }, { 14163, 10, -4 }, { 6723, 10, -4 }, { 695, 10, -3 }, { 11834, 10, -4 }, { 11606, 10, -4 }, { 19381, 10, -4 }, { 4394, 10, -4 }, { -769, 10, -4 }, { -331, 10, -4 }, { -3191, 10, -4 }, { -188, 10, -3 }, { 34365, 10, -4 }, { 10599, 10, -4 }, { -1562, 10, -3 }, { 6986, 10, -4 }, { -13914, 10, -4 }, { 8715, 10, -4 }, { -17873, 10, -4 }, { 4734, 10, -4 }, { -15355, 10, -4 }, { 7274, 10, -4 }, { -4152, 10, -4 }, { -7695, 10, -4 }, { -476, 10, -3 }, { -23588, 10, -4 }, { -27738, 10, -4 }, { 13801, 10, -4 }, { 13397, 10, -4 }, { 615, 10, -4 }, { 6492, 10, -4 }, { -10304, 10, -4 }, { -10142, 10, -4 }, { 6649, 10, -4 }, { 38812, 10, -4 }, { 37411, 10, -4 }, { 38537, 10, -4 }, { 14312, 10, -4 }, { -23624, 10, -4 }, { 16721, 10, -4 }, { -22235, 10, -4 }, { 18151, 10, -4 }, { -27548, 10, -4 }, { 12659, 10, -4 }, { -24723, 10, -4 }, { 15525, 10, -4 }, { -9448, 10, -4 }, { -588, 10, -3 }, { -26849, 10, -4 }, { -28147, 10, -4 }, { -24385, 10, -4 }, { -23109, 10, -4 }, { -38603, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434379C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1004654, 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 { 35522, 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 { "10319688 77 17837212949463605911", "10721379 63 17547016225699693928", "10937287 8 18261957323621093168", "10985338 1 17610874835150051535", "11331351 85 17697615625018742483", "11386260 185 17333906043732706519", "11505856 67 18043550488699237508", "11720765 8 17404008722874455231", "11991303 11 18335430045311659988", "12788726 201 18262788691792408795", "13955234 65 17538569803355913329", "14294032 229 18336276703171410321", "14508225 48 17835518602135159370", "14556957 393 17827368988112507836", "15198563 99 18125155184870560663", "15439362 3 18191871120368146156", "15684973 49 18264467590878567330", "17539 30 18266741466322408476", "18365409 1 17697559300585812767", "21304303 282 18335127713652006230", "23929065 36 18195506307341104664", "24771750 20 18049176470369696734", "3057174 1 18193843634725883965", "3103668 31 18267577087023323487", "376196 1 18045231444076658723", "508180 173 17757812791776485815", "5219985 13 18188495657672159996", "77188 2 17469619858415729744" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 59391, 10, -2 }, { 1243, 10, -2 }, { 1033, 10, -2 }, { 236, 10, -2 }, { 2381, 10, -2 }, { 948, 10, -2 }, { 1, 10, -2 }, { -226, 10, -1 }, { 601, 10, -2 }, { -208, 10, -1 }, { 448, 10, -2 }, { -129, 10, -2 }, { 415, 10, -2 }, { -2, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 126458, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 33, 10, 1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 43, 50, 42, 29, 61, 62, 39, 26, 56, 17, 66, 48, 6, 63, 14, 33, 31, 45, 30, 23, 21, 49, 55, 13, 3, 2, 65, 41, 12, 10, 9, 16, 36, 54, 22, 58, 25, 37, 35, 64, 27, 52, 15, 59, 60, 53, 19, 32, 38, 40, 11, 47, 51, 44, 24, 57, 20, 46, 28, 18, 34, 4, 7, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.36", "10 -0.17", "11 -0.15", "12 0.42", "13 0.42", "14 -0.14", "15 -0.14", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.36", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.71", "27 -0.15", "28 -0.15", "29 0.28", "3 -0.43", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.03", "50 0.15", "51 0.15", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 { 1, 10, 1 } }, { 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 1 acceptor", "1 16 hydrophobe", "1 2 acceptor", "1 4 acceptor", "6 14 18 19 22 23 27 rings", "6 15 20 21 24 25 28 rings", "6 5 6 7 8 9 11 rings" } } }, count { heavy-atom 30, 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 1 } } }