PC-Compounds ::= { { id { id cid 71214641 }, 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 { f, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 17, 18, 18, 19, 20, 20, 20, 21, 22, 22, 24, 24, 25, 25, 25, 26, 26, 27, 28 }, aid2 { 19, 22, 23, 16, 19, 42, 23, 27, 43, 10, 11, 16, 12, 21, 10, 12, 13, 29, 30, 12, 17, 18, 20, 15, 17, 19, 16, 22, 31, 21, 24, 23, 25, 32, 33, 26, 34, 35, 27, 36, 37, 38, 39, 28, 40, 28, 41 }, order { single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 19, above 1, top 14, bottom 4, below 23, parity counterclockwise, type tetrahedral } }, 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 { { -37753, 10, -4 }, { -56374, 10, -4 }, { -23376, 10, -4 }, { -40182, 10, -4 }, { -63725, 10, -4 }, { 70451, 10, -4 }, { -8248, 10, -4 }, { 15139, 10, -4 }, { 14669, 10, -4 }, { 4341, 10, -4 }, { -5713, 10, -4 }, { 8712, 10, -4 }, { 28396, 10, -4 }, { -29361, 10, -4 }, { -32136, 10, -4 }, { -20963, 10, -4 }, { -15621, 10, -4 }, { 3568, 10, -3 }, { -40177, 10, -4 }, { 34944, 10, -4 }, { 2861, 10, -3 }, { -46087, 10, -4 }, { -54306, 10, -4 }, { 49718, 10, -4 }, { 40467, 10, -4 }, { 36039, 10, -4 }, { 56849, 10, -4 }, { 50007, 10, -4 }, { 4733, 10, -4 }, { 4536, 10, -4 }, { -13689, 10, -4 }, { 42886, 10, -4 }, { 279, 10, -2 }, { -47449, 10, -4 }, { -48172, 10, -4 }, { 55404, 10, -4 }, { 47992, 10, -4 }, { 4511, 10, -3 }, { 32439, 10, -4 }, { 30943, 10, -4 }, { 55464, 10, -4 }, { -44626, 10, -4 }, { 73525, 10, -4 } }, y { { -22652, 10, -4 }, { 4683, 10, -4 }, { 31631, 10, -4 }, { -2146, 10, -3 }, { -16331, 10, -4 }, { -11899, 10, -4 }, { 14159, 10, -4 }, { -13154, 10, -4 }, { 11104, 10, -4 }, { 21876, 10, -4 }, { 558, 10, -4 }, { -1408, 10, -4 }, { 11823, 10, -4 }, { -3627, 10, -4 }, { 9489, 10, -4 }, { 19598, 10, -4 }, { -8374, 10, -4 }, { -174, 10, -4 }, { -13843, 10, -4 }, { 25222, 10, -4 }, { -12512, 10, -4 }, { 14656, 10, -4 }, { -8609, 10, -4 }, { -1, 10, -2 }, { 29761, 10, -4 }, { -2426, 10, -3 }, { -12043, 10, -4 }, { -24116, 10, -4 }, { 28564, 10, -4 }, { 27567, 10, -4 }, { -19031, 10, -4 }, { 25182, 10, -4 }, { 32832, 10, -4 }, { 21967, 10, -4 }, { 19698, 10, -4 }, { 9129, 10, -4 }, { 22929, 10, -4 }, { 39626, 10, -4 }, { 30573, 10, -4 }, { -33863, 10, -4 }, { -33503, 10, -4 }, { -29879, 10, -4 }, { -2686, 10, -4 } }, z { { 10654, 10, -4 }, { 909, 10, -4 }, { -2102, 10, -4 }, { -11508, 10, -4 }, { 3586, 10, -4 }, { -582, 10, -4 }, { -128, 10, -3 }, { -15, 10, -4 }, { -1319, 10, -4 }, { -1812, 10, -4 }, { -577, 10, -4 }, { -593, 10, -4 }, { -1476, 10, -4 }, { -166, 10, -4 }, { -781, 10, -4 }, { -1455, 10, -4 }, { -22, 10, -4 }, { -895, 10, -4 }, { 52, 10, -3 }, { -2258, 10, -4 }, { -167, 10, -4 }, { -9, 10, -2 }, { 1824, 10, -4 }, { -1025, 10, -4 }, { 11222, 10, -4 }, { 401, 10, -4 }, { -447, 10, -4 }, { 265, 10, -4 }, { 6838, 10, -4 }, { -11155, 10, -4 }, { 531, 10, -4 }, { -9819, 10, -4 }, { -5827, 10, -4 }, { 7142, 10, -4 }, { -10396, 10, -4 }, { -1688, 10, -4 }, { 15254, 10, -4 }, { 10221, 10, -4 }, { 18635, 10, -4 }, { 964, 10, -4 }, { 72, 10, -3 }, { -9525, 10, -4 }, { -1093, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "043EA63100000001" }, { 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 { 794056, 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 { 61139, 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 { "10835480 77 18409439315518320773", "1100329 8 17183058047394896619", "11405975 8 18341615897318187729", "11524674 6 16773793684444610655", "11578080 2 16915079958468162618", "11963148 33 18047467013484070154", "12107183 9 17981332187873217097", "12236239 1 18060421330384750011", "12403259 226 18409725132559261484", "12516196 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-1 }, { -8, 10, -1 }, { -133, 10, -2 }, { -22, 10, -2 }, { 6, 10, -2 }, { 1, 10, -2 }, { 62, 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 { 1207992, 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 { 277, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1 } } } } }, 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 { "32", "1 -0.34", "10 0.44", "11 0.08", "12 0.34", "13 -0.14", "14 -0.14", "15 -0.12", "16 0.62", "17 -0.15", "19 0.82", "2 -0.43", "20 0.14", "21 0.31", "22 0.42", "23 0.66", "24 -0.15", "26 -0.15", "27 0.08", "28 -0.15", "3 -0.57", "31 0.15", "36 0.15", "4 -0.68", "40 0.15", "41 0.15", "42 0.4", "43 0.45", "5 -0.57", "6 -0.53", "7 -0.47", "8 -0.62", "9 -0.14" } }, { 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 { 18, 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 { "12", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 6 donor", "1 8 acceptor", "5 7 9 10 11 12 rings", "6 18 21 24 26 27 28 rings", "6 2 14 15 19 22 23 rings", "6 7 11 14 15 16 17 rings", "6 8 9 12 13 18 21 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }