PC-Compounds ::= { { id { id cid 60190103 }, 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 }, element { o, o, o, o, n, n, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 25, 27, 27, 27, 28, 28, 28 }, aid2 { 19, 49, 20, 22, 26, 28, 9, 14, 20, 15, 16, 22, 13, 18, 40, 9, 10, 11, 12, 29, 30, 13, 17, 15, 31, 32, 16, 33, 34, 14, 19, 35, 36, 37, 38, 39, 18, 21, 23, 41, 42, 25, 24, 43, 27, 26, 44, 26, 45, 46, 47, 48, 50, 51, 52, 53, 54, 55 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 14, above 5, top 13, bottom 19, below 35, parity clockwise, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55 }, conformers { { x { { 17566, 10, -4 }, { -3301, 10, -3 }, { -44839, 10, -4 }, { 53103, 10, -4 }, { -11988, 10, -4 }, { -32693, 10, -4 }, { 23426, 10, -4 }, { -10466, 10, -4 }, { -17167, 10, -4 }, { 4535, 10, -4 }, { -13717, 10, -4 }, { -16108, 10, -4 }, { 9858, 10, -4 }, { 2487, 10, -4 }, { -28449, 10, -4 }, { -307, 10, -2 }, { 15509, 10, -4 }, { 27159, 10, -4 }, { 5127, 10, -4 }, { -20887, 10, -4 }, { 16807, 10, -4 }, { -38493, 10, -4 }, { 39906, 10, -4 }, { 29488, 10, -4 }, { -14989, 10, -4 }, { 40866, 10, -4 }, { -36706, 10, -4 }, { 64373, 10, -4 }, { -15083, 10, -4 }, { -28052, 10, -4 }, { -7849, 10, -4 }, { -10839, 10, -4 }, { -15086, 10, -4 }, { -10132, 10, -4 }, { 5922, 10, -4 }, { -34919, 10, -4 }, { -29923, 10, -4 }, { -33756, 10, -4 }, { -37396, 10, -4 }, { 29783, 10, -4 }, { -2558, 10, -4 }, { 5387, 10, -4 }, { 8111, 10, -4 }, { 48352, 10, -4 }, { 30358, 10, -4 }, { -9601, 10, -4 }, { -8342, 10, -4 }, { -23043, 10, -4 }, { 19033, 10, -4 }, { -44403, 10, -4 }, { -26782, 10, -4 }, { -37665, 10, -4 }, { 73262, 10, -4 }, { 63953, 10, -4 }, { 6563, 10, -3 } }, y { { 42839, 10, -4 }, { 30472, 10, -4 }, { -37421, 10, -4 }, { -2457, 10, -3 }, { 25058, 10, -4 }, { -19207, 10, -4 }, { 1406, 10, -3 }, { -7, 10, -4 }, { 13653, 10, -4 }, { 2315, 10, -4 }, { -10291, 10, -4 }, { -5196, 10, -4 }, { 15056, 10, -4 }, { 2805, 10, -3 }, { -14369, 10, -4 }, { -9726, 10, -4 }, { -684, 10, -3 }, { 834, 10, -4 }, { 36253, 10, -4 }, { 32649, 10, -4 }, { -20894, 10, -4 }, { -31837, 10, -4 }, { -48, 10, -2 }, { -26671, 10, -4 }, { 44064, 10, -4 }, { -18721, 10, -4 }, { -38881, 10, -4 }, { -15873, 10, -4 }, { 16019, 10, -4 }, { 1316, 10, -3 }, { -1942, 10, -3 }, { -6338, 10, -4 }, { 2437, 10, -4 }, { -1378, 10, -3 }, { 33666, 10, -4 }, { -5972, 10, -4 }, { -2219, 10, -3 }, { -1417, 10, -3 }, { -1238, 10, -4 }, { 21876, 10, -4 }, { 43944, 10, -4 }, { 30047, 10, -4 }, { -27375, 10, -4 }, { 1933, 10, -4 }, { -37501, 10, -4 }, { 50927, 10, -4 }, { 40196, 10, -4 }, { 49664, 10, -4 }, { 48036, 10, -4 }, { -35532, 10, -4 }, { -36894, 10, -4 }, { -49678, 10, -4 }, { -22196, 10, -4 }, { -9599, 10, -4 }, { -9982, 10, -4 } }, z { { -12011, 10, -4 }, { 9017, 10, -4 }, { -9352, 10, -4 }, { 358, 10, -3 }, { 636, 10, -4 }, { -1557, 10, -4 }, { 173, 10, -4 }, { -3292, 10, -4 }, { -719, 10, -3 }, { -1955, 10, -4 }, { -14469, 10, -4 }, { 10223, 10, -4 }, { -1006, 10, -4 }, { -847, 10, -4 }, { -14695, 10, -4 }, { 945, 10, -3 }, { -607, 10, -4 }, { 509, 10, -4 }, { -13471, 10, -4 }, { 8298, 10, -4 }, { -18, 10, -4 }, { -365, 10, -4 }, { 1873, 10, -4 }, { 1356, 10, -4 }, { 16201, 10, -4 }, { 2241, 10, -4 }, { 12847, 10, -4 }, { 4434, 10, -4 }, { -17711, 10, -4 }, { -6333, 10, -4 }, { -13076, 10, -4 }, { -24294, 10, -4 }, { 18039, 10, -4 }, { 13581, 10, -4 }, { 7901, 10, -4 }, { -17443, 10, -4 }, { -22224, 10, -4 }, { 18962, 10, -4 }, { 7701, 10, -4 }, { 1002, 10, -4 }, { -14793, 10, -4 }, { -22497, 10, -4 }, { -506, 10, -4 }, { 2647, 10, -4 }, { 1766, 10, -4 }, { 9621, 10, -4 }, { 2397, 10, -3 }, { 21054, 10, -4 }, { -20096, 10, -4 }, { 19847, 10, -4 }, { 16986, 10, -4 }, { 11374, 10, -4 }, { 539, 10, -3 }, { 13402, 10, -4 }, { -4715, 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 "03966D9700000001" }, { 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 { 792518, 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 { 55998, 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 { "10074138 170 18122046629233379874", "10411042 1 18410570729756898478", "1100329 8 18410577271545679457", "11014199 57 18410576188744097542", "11045515 52 18186232927113225284", "11115154 58 17771869884939491485", "11578080 2 17416943136892450665", "12107183 9 18411992360443860315", "12160290 23 17837173062075953966", "12553582 1 18410020956683831630", "12788726 201 18338816536714184707", "13009979 54 18130240340339485418", "13140716 1 18413668006667054216", "13533116 47 17906452487560058231", "13583140 156 13901900090360847270", "138480 1 15384152432877167070", "13911987 19 17468210276051524340", "13955234 65 17548698938589561179", "13965767 371 17556340325232288913", "14790565 3 17548139927026340848", "14844126 61 18263082106741383322", "14866123 147 18194962942116916251", "14955137 171 17907009930800150496", "15042514 8 18266743476155970020", "16728300 4 17462853065027980915", "1813 80 18200604699440189758", "19591789 44 17038672933356115852", "20028762 73 17984422937372514365", "20101258 96 18336552629456166328", "21120745 212 18341062864718747820", "21796203 349 17975445656016595210", "23559900 14 18191857032400966895", "2747138 104 18339358678226550578", "283562 15 17907599251516276133", "4616759 239 17986092034546472386", "463206 1 18192148415514529243", "5104073 3 18195795286100513218", "5265222 85 17112996067130674902", "5309563 4 18339357573391748502", "70251023 43 18263078971647365379", "81228 2 18194660619226285321", "9709674 26 17981601572933973942" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 53781, 10, -2 }, { 885, 10, -2 }, { 619, 10, -2 }, { 122, 10, -2 }, { 1069, 10, -2 }, { 38, 10, -1 }, { -7, 10, -2 }, { -1085, 10, -2 }, { 16, 10, -1 }, { -548, 10, -2 }, { 67, 10, -2 }, { -1, 10, 0 }, { 4, 10, -1 }, { -153, 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 { 1158071, 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 { 2949, 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 { 1, 13, 5, 4, 8, 14, 11, 7, 6, 9, 2, 12, 10, 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 { "30", "1 -0.68", "10 -0.18", "13 -0.33", "14 0.48", "15 0.3", "16 0.3", "18 -0.15", "19 0.28", "2 -0.57", "20 0.57", "21 -0.15", "22 0.57", "23 -0.15", "24 -0.15", "25 0.06", "26 0.08", "27 0.06", "28 0.28", "3 -0.57", "4 -0.36", "40 0.27", "43 0.15", "44 0.15", "45 0.15", "49 0.4", "5 -0.66", "6 -0.66", "7 0.03", "8 0.18", "9 0.3" } }, { 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 { 56, 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 7 cation", "1 7 donor", "5 7 10 13 17 18 rings", "6 17 18 21 23 24 26 rings", "6 5 8 9 10 13 14 rings", "6 6 8 11 12 15 16 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 1 } } }