PC-Compounds ::= { { id { id cid 56847422 }, 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, 57, 58 }, 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, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 25 }, aid2 { 5, 6, 13, 42, 26, 58, 26, 6, 7, 27, 8, 28, 9, 29, 30, 10, 31, 32, 33, 34, 35, 11, 36, 12, 37, 13, 38, 39, 14, 40, 15, 41, 16, 43, 17, 44, 18, 45, 21, 46, 47, 22, 24, 48, 49, 23, 25, 50, 51, 23, 52, 26, 53, 54, 56, 25, 55, 57 }, order { 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, single, single, single, double, 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 } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 27, parity any, type tetrahedral }, tetrahedral { center 6, above 1, top 5, bottom 8, below 28, parity any, type tetrahedral }, tetrahedral { center 13, above 2, top 12, bottom 14, below 40, parity any, type tetrahedral }, planar { left 10, ltop 8, lbottom 36, right 11, rtop 12, rbottom 37, parity same, type planar }, planar { left 14, ltop 13, lbottom 41, right 15, rtop 16, rbottom 43, parity same, type planar }, planar { left 16, ltop 15, lbottom 44, right 17, rtop 18, rbottom 45, parity same, type planar }, planar { left 21, ltop 18, lbottom 52, right 23, rtop 20, rbottom 56, parity same, type planar }, planar { left 24, ltop 19, lbottom 55, right 25, rtop 20, rbottom 57, 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, 57, 58 }, conformers { { x { { 19983, 10, -4 }, { 29632, 10, -4 }, { 15, 10, -2 }, { -5899, 10, -4 }, { 16048, 10, -4 }, { 30287, 10, -4 }, { 11727, 10, -4 }, { 36019, 10, -4 }, { 14487, 10, -4 }, { 46168, 10, -4 }, { 45476, 10, -4 }, { 34379, 10, -4 }, { 23774, 10, -4 }, { 12686, 10, -4 }, { 141, 10, -3 }, { -1263, 10, -4 }, { -12539, 10, -4 }, { -23599, 10, -4 }, { -31838, 10, -4 }, { -48715, 10, -4 }, { -35005, 10, -4 }, { -1875, 10, -3 }, { -45674, 10, -4 }, { -42906, 10, -4 }, { -50045, 10, -4 }, { -7344, 10, -4 }, { 10072, 10, -4 }, { 37644, 10, -4 }, { 16627, 10, -4 }, { 968, 10, -4 }, { 40954, 10, -4 }, { 27912, 10, -4 }, { 9416, 10, -4 }, { 10977, 10, -4 }, { 25209, 10, -4 }, { 55034, 10, -4 }, { 53771, 10, -4 }, { 29833, 10, -4 }, { 38935, 10, -4 }, { 20118, 10, -4 }, { 14016, 10, -4 }, { 34026, 10, -4 }, { -5909, 10, -4 }, { 6059, 10, -4 }, { -13601, 10, -4 }, { -27198, 10, -4 }, { -19896, 10, -4 }, { -30031, 10, -4 }, { -34982, 10, -4 }, { -5832, 10, -3 }, { -414, 10, -2 }, { -34396, 10, -4 }, { -15531, 10, -4 }, { -2039, 10, -3 }, { -4546, 10, -3 }, { -53042, 10, -4 }, { -57857, 10, -4 }, { 8993, 10, -4 } }, y { { 16574, 10, -4 }, { -24833, 10, -4 }, { 22754, 10, -4 }, { 1421, 10, -4 }, { 22761, 10, -4 }, { 18787, 10, -4 }, { 36868, 10, -4 }, { 6288, 10, -4 }, { 4514, 10, -3 }, { -607, 10, -4 }, { -13025, 10, -4 }, { -23019, 10, -4 }, { -21837, 10, -4 }, { -31747, 10, -4 }, { -28884, 10, -4 }, { -15921, 10, -4 }, { -13057, 10, -4 }, { -22964, 10, -4 }, { 9697, 10, -4 }, { -7883, 10, -4 }, { -16919, 10, -4 }, { 17191, 10, -4 }, { -10512, 10, -4 }, { 14241, 10, -4 }, { 6809, 10, -4 }, { 12674, 10, -4 }, { 16998, 10, -4 }, { 26462, 10, -4 }, { 41624, 10, -4 }, { 37058, 10, -4 }, { 8998, 10, -4 }, { -531, 10, -4 }, { 4094, 10, -3 }, { 55413, 10, -4 }, { 45455, 10, -4 }, { 5243, 10, -4 }, { -16337, 10, -4 }, { -21906, 10, -4 }, { -33011, 10, -4 }, { -11577, 10, -4 }, { -41849, 10, -4 }, { -33488, 10, -4 }, { -36822, 10, -4 }, { -798, 10, -3 }, { -3026, 10, -4 }, { -26918, 10, -4 }, { -31496, 10, -4 }, { -1058, 10, -4 }, { 1143, 10, -3 }, { -12637, 10, -4 }, { -12619, 10, -4 }, { -17814, 10, -4 }, { 15886, 10, -4 }, { 27906, 10, -4 }, { 24804, 10, -4 }, { -6847, 10, -4 }, { 11949, 10, -4 }, { 19866, 10, -4 } }, z { { 1219, 10, -4 }, { 21113, 10, -4 }, { 2569, 10, -3 }, { 28039, 10, -4 }, { -11096, 10, -4 }, { -8496, 10, -4 }, { -9783, 10, -4 }, { -14454, 10, -4 }, { -22123, 10, -4 }, { -5792, 10, -4 }, { -758, 10, -4 }, { -2576, 10, -4 }, { 8449, 10, -4 }, { 6241, 10, -4 }, { -441, 10, -4 }, { -6239, 10, -4 }, { -12922, 10, -4 }, { -15116, 10, -4 }, { 17181, 10, -4 }, { -327, 10, -3 }, { -22767, 10, -4 }, { 14606, 10, -4 }, { -17736, 10, -4 }, { 8079, 10, -4 }, { -522, 10, -4 }, { 23475, 10, -4 }, { -18025, 10, -4 }, { -6494, 10, -4 }, { -1195, 10, -4 }, { -7679, 10, -4 }, { -23868, 10, -4 }, { -17222, 10, -4 }, { -30873, 10, -4 }, { -20739, 10, -4 }, { -24328, 10, -4 }, { -3401, 10, -4 }, { 5469, 10, -4 }, { -12485, 10, -4 }, { -2435, 10, -4 }, { 934, 10, -3 }, { 10043, 10, -4 }, { 20483, 10, -4 }, { -1553, 10, -4 }, { -5431, 10, -4 }, { -17002, 10, -4 }, { -5554, 10, -4 }, { -20936, 10, -4 }, { 16382, 10, -4 }, { 2755, 10, -3 }, { -925, 10, -4 }, { 3293, 10, -4 }, { -33603, 10, -4 }, { 4209, 10, -4 }, { 16297, 10, -4 }, { 8781, 10, -4 }, { -24874, 10, -4 }, { -6115, 10, -4 }, { 31324, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "03636C3E00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 249493, 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 { 35581, 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 { "10615611 76 18271260356392009999", "10708813 3 18412549781803264916", "11513181 2 17057812798149659903", "12035759 4 18272374169796781331", "12156800 1 16672122806349182288", "12467345 10 18343303647677262807", "13583140 156 18042141958642898235", "13642711 20 17385721404736405777", "13947920 75 17988657272356448454", "14251764 3 16660644072437929947", "14289585 56 17904501613933096438", "15297060 5 17130998550936426371", "15420108 30 17624717664631259496", "17138139 8 18058730337504487172", "18336668 15 18271514321649444379", "23557571 272 16917066646386781414", "35225 105 17399004742234916490", "463206 1 18343871017378872401", "574716 61 18409449189462647257", "6287921 2 16982112465964333259", "6609424 69 16534888293099952832" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51159, 10, -2 }, { 946, 10, -2 }, { 484, 10, -2 }, { 256, 10, -2 }, { 495, 10, -2 }, { 284, 10, -2 }, { -109, 10, -2 }, { -183, 10, -2 }, { 251, 10, -2 }, { -359, 10, -2 }, { 153, 10, -2 }, { 123, 10, -2 }, { 98, 10, -2 }, { -385, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 991462, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3081, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 108, 47, 146, 143, 60, 138, 94, 113, 145, 128, 91, 23, 80, 59, 90, 65, 135, 105, 127, 83, 130, 101, 61, 44, 97, 144, 70, 117, 98, 78, 15, 19, 147, 71, 137, 110, 38, 123, 5, 136, 18, 31, 77, 140, 121, 41, 84, 92, 2, 142, 103, 27, 133, 148, 34, 26, 125, 104, 54, 124, 102, 3, 131, 74, 119, 81, 8, 39, 106, 89, 96, 62, 129, 72, 141, 68, 69, 32, 36, 82, 67, 139, 87, 25, 134, 79, 50, 16, 46, 33, 17, 42, 99, 149, 13, 53, 45, 115, 85, 107, 51, 48, 118, 4, 11, 21, 120, 49, 111, 30, 43, 75, 10, 52, 56, 37, 66, 112, 132, 126, 86, 40, 93, 14, 116, 29, 9, 12, 114, 122, 22, 7, 24, 55, 57, 73, 95, 76, 28, 20, 109, 35, 63, 6, 64, 88, 100, 58 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "39", "1 -0.3", "10 -0.29", "11 -0.29", "12 0.14", "13 0.42", "14 -0.29", "15 -0.15", "16 -0.15", "17 -0.29", "18 0.28", "19 0.14", "2 -0.68", "20 0.28", "21 -0.29", "22 0.06", "23 -0.29", "24 -0.29", "25 -0.29", "26 0.66", "27 0.1", "28 0.1", "3 -0.65", "36 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "5 -0.05", "52 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.5", "6 -0.05", "7 0.09", "8 0.23" } }, { 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 { 146, 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 2 acceptor", "1 2 donor", "1 3 acceptor", "1 4 acceptor", "1 9 hydrophobe", "3 3 4 26 anion" } } }, count { heavy-atom 26, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 5, bond-chiral-def 5, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }