PC-Compounds ::= { { id { id cid 69707397 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23 }, aid2 { 21, 17, 8, 9, 31, 10, 16, 13, 17, 35, 7, 8, 24, 25, 10, 11, 26, 27, 11, 28, 29, 12, 30, 13, 14, 32, 33, 15, 34, 16, 36, 37, 18, 19, 20, 21, 38, 22, 39, 23, 23, 40, 41 }, order { single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { 55652, 10, -4 }, { 13083, 10, -4 }, { -9602, 10, -4 }, { -37776, 10, -4 }, { 961, 10, -4 }, { -25061, 10, -4 }, { -20256, 10, -4 }, { -14726, 10, -4 }, { -2654, 10, -4 }, { -27327, 10, -4 }, { -9837, 10, -4 }, { -23277, 10, -4 }, { -11675, 10, -4 }, { -30408, 10, -4 }, { -41219, 10, -4 }, { -44468, 10, -4 }, { 12451, 10, -4 }, { 24611, 10, -4 }, { 3462, 10, -3 }, { 26013, 10, -4 }, { 46034, 10, -4 }, { 37426, 10, -4 }, { 47438, 10, -4 }, { -2745, 10, -3 }, { -34358, 10, -4 }, { -19472, 10, -4 }, { -6491, 10, -4 }, { 734, 10, -3 }, { -1277, 10, -4 }, { -62, 10, -2 }, { -3167, 10, -4 }, { -12272, 10, -4 }, { -11675, 10, -4 }, { -27658, 10, -4 }, { 1129, 10, -4 }, { -4692, 10, -3 }, { -52812, 10, -4 }, { 33692, 10, -4 }, { 18637, 10, -4 }, { 3856, 10, -3 }, { 56333, 10, -4 } }, y { { -10794, 10, -4 }, { -963, 10, -4 }, { -37817, 10, -4 }, { 2459, 10, -4 }, { 11593, 10, -4 }, { -22033, 10, -4 }, { -11318, 10, -4 }, { -3317, 10, -3 }, { -2703, 10, -3 }, { 1711, 10, -4 }, { -13824, 10, -4 }, { 12097, 10, -4 }, { 10919, 10, -4 }, { 24021, 10, -4 }, { 25175, 10, -4 }, { 14204, 10, -4 }, { 5499, 10, -4 }, { 69, 10, -2 }, { -2801, 10, -4 }, { 17912, 10, -4 }, { -1489, 10, -4 }, { 19223, 10, -4 }, { 9525, 10, -4 }, { -17651, 10, -4 }, { -26317, 10, -4 }, { -41532, 10, -4 }, { -29653, 10, -4 }, { -25608, 10, -4 }, { -3015, 10, -3 }, { -6153, 10, -4 }, { -45588, 10, -4 }, { 1718, 10, -4 }, { 19116, 10, -4 }, { 32502, 10, -4 }, { 16612, 10, -4 }, { 34374, 10, -4 }, { 14592, 10, -4 }, { -11477, 10, -4 }, { 25864, 10, -4 }, { 27833, 10, -4 }, { 10553, 10, -4 } }, z { { 267, 10, -3 }, { -23028, 10, -4 }, { 4022, 10, -4 }, { 11417, 10, -4 }, { -7753, 10, -4 }, { -6751, 10, -4 }, { 2784, 10, -4 }, { -8844, 10, -4 }, { 11098, 10, -4 }, { 287, 10, -3 }, { 10939, 10, -4 }, { -5358, 10, -4 }, { -14649, 10, -4 }, { -4777, 10, -4 }, { 3891, 10, -4 }, { 11705, 10, -4 }, { -12604, 10, -4 }, { -4184, 10, -4 }, { -4719, 10, -4 }, { 4263, 10, -4 }, { 3192, 10, -4 }, { 12176, 10, -4 }, { 11639, 10, -4 }, { -16514, 10, -4 }, { -2786, 10, -4 }, { -14095, 10, -4 }, { -1519, 10, -3 }, { 6809, 10, -4 }, { 21507, 10, -4 }, { 17728, 10, -4 }, { 2567, 10, -4 }, { -20571, 10, -4 }, { -21938, 10, -4 }, { -10987, 10, -4 }, { 106, 10, -3 }, { 4516, 10, -4 }, { 18629, 10, -4 }, { -11197, 10, -4 }, { 4752, 10, -4 }, { 18698, 10, -4 }, { 17782, 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 "0427A68500000002" }, { 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 { 524335, 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 { 40596, 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 17981883356958204688", "11370993 144 18413387644645782536", "11370993 70 18341894069385627538", "11552529 35 18127123302468806070", "11720765 8 17050462945640091175", "12035759 4 18338782482467290295", "12422481 6 17606951802972709394", "12553582 1 17615145702804382455", "12633257 1 18410848859301686760", "12788726 201 18048895279277721047", "13004483 165 17768239464367998807", "13583140 156 17631441449134047408", "14081887 123 18051684735760784504", "14178342 30 18336832016773101926", "15537594 2 17603864469296588874", "17913733 40 18197234551031849697", "1813 80 16370729201796963116", "20197701 30 18410291381215520307", "21033648 29 18266441153530402304", "21065198 57 18341609352273429088", "21403212 168 18266734680443080833", "21731228 192 18409735036642348631", "22956985 138 17243301505004364811", "23559900 14 18194672894596310184", "23598288 3 16588307163728616661", "23728640 28 18335145331708237115", "463206 1 17182773815076400138", "465052 167 16589460603540851665", "469060 322 16045581919304381816", "5104073 3 18270945947922695816", "5265222 85 18189919590271324766", "532947 4 18052257297819502295", "5364581 5 18124019394519945544", "5385378 56 18049168765837132241", "58807428 26 18334862671409905171", "5924683 9 18199740504643406791", "602551 16 18334573573203880016", "7364860 26 17905333927382150023", "81228 2 18044651146966443661", "9862522 239 17968364638077271941" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 44524, 10, -2 }, { 941, 10, -2 }, { 358, 10, -2 }, { 145, 10, -2 }, { 888, 10, -2 }, { 309, 10, -2 }, { 34, 10, -2 }, { -468, 10, -2 }, { -328, 10, -2 }, { -325, 10, -2 }, { -35, 10, -2 }, { 9, 10, -2 }, { -6, 10, -2 }, { 15, 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 { 957145, 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 { 2442, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 48, 40, 39, 33, 26, 47, 44, 49, 21, 53, 15, 38, 6, 36, 19, 51, 50, 17, 20, 45, 37, 5, 32, 52, 4, 23, 30, 35, 25, 18, 27, 46, 8, 24, 42, 11, 16, 14, 1, 41, 29, 54, 31, 3, 34, 28, 7, 10, 13, 12, 43, 22, 9 } } } } }, 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 { "33", "1 -0.19", "10 0.34", "11 -0.29", "12 -0.14", "13 0.44", "14 -0.15", "15 -0.15", "16 0.16", "17 0.54", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.19", "22 -0.15", "23 -0.15", "3 -0.9", "30 0.15", "31 0.36", "34 0.15", "35 0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.62", "40 0.15", "41 0.15", "5 -0.73", "6 0.14", "7 -0.17", "8 0.27", "9 0.41" } }, { 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 { 58, 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 { "8", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 donor", "6 18 19 20 21 22 23 rings", "6 3 6 7 8 9 11 rings", "6 4 10 12 14 15 16 rings" } } }, count { heavy-atom 23, 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 } } }