PC-Compounds ::= { { id { id cid 10926295 }, 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, 59 }, element { o, o, o, o, o, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 20, 21, 21, 22, 22, 22, 23, 24, 24, 24 }, aid2 { 6, 50, 7, 54, 16, 58, 25, 59, 25, 7, 8, 26, 15, 27, 12, 28, 29, 10, 11, 30, 31, 13, 32, 33, 14, 34, 35, 14, 36, 19, 37, 38, 39, 17, 40, 17, 18, 41, 44, 21, 42, 43, 47, 48, 49, 22, 23, 45, 46, 23, 51, 24, 52, 53, 55, 25, 56, 57 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 8, bottom 7, below 26, parity counterclockwise, type tetrahedral }, tetrahedral { center 7, above 2, top 6, bottom 15, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 3, top 17, bottom 18, below 41, parity clockwise, type tetrahedral }, planar { left 12, ltop 8, lbottom 36, right 14, rtop 11, rbottom 39, parity same, type planar }, planar { left 15, ltop 7, lbottom 40, right 17, rtop 44, rbottom 16, parity opposite, type planar }, planar { left 21, ltop 18, lbottom 51, right 23, rtop 20, rbottom 55, 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, 59 }, conformers { { x { { 33825, 10, -4 }, { 25598, 10, -4 }, { -13063, 10, -4 }, { 6546, 10, -4 }, { 5034, 10, -4 }, { 25378, 10, -4 }, { 17068, 10, -4 }, { 34442, 10, -4 }, { 8874, 10, -4 }, { -4353, 10, -4 }, { 20268, 10, -4 }, { 3959, 10, -3 }, { -15233, 10, -4 }, { 33293, 10, -4 }, { 6556, 10, -4 }, { -17674, 10, -4 }, { -6494, 10, -4 }, { -28283, 10, -4 }, { -28312, 10, -4 }, { -33026, 10, -4 }, { -37966, 10, -4 }, { -1989, 10, -3 }, { -40074, 10, -4 }, { -12511, 10, -4 }, { 405, 10, -4 }, { 18552, 10, -4 }, { 1243, 10, -3 }, { 29559, 10, -4 }, { 43254, 10, -4 }, { 7331, 10, -4 }, { 1184, 10, -3 }, { -7548, 10, -4 }, { -2855, 10, -4 }, { 21914, 10, -4 }, { 16884, 10, -4 }, { 48919, 10, -4 }, { -11987, 10, -4 }, { -16923, 10, -4 }, { 37759, 10, -4 }, { 9838, 10, -4 }, { -22306, 10, -4 }, { -34263, 10, -4 }, { -23244, 10, -4 }, { -9509, 10, -4 }, { -31377, 10, -4 }, { -39679, 10, -4 }, { -32008, 10, -4 }, { -35947, 10, -4 }, { -27047, 10, -4 }, { 38206, 10, -4 }, { -4356, 10, -3 }, { -21883, 10, -4 }, { -13249, 10, -4 }, { 32475, 10, -4 }, { -47175, 10, -4 }, { -18923, 10, -4 }, { -10134, 10, -4 }, { -20643, 10, -4 }, { 1506, 10, -3 } }, y { { -15373, 10, -4 }, { -31374, 10, -4 }, { -10262, 10, -4 }, { 9516, 10, -4 }, { -1199, 10, -3 }, { -9925, 10, -4 }, { -21719, 10, -4 }, { -2671, 10, -4 }, { 28945, 10, -4 }, { 30546, 10, -4 }, { 23495, 10, -4 }, { 10549, 10, -4 }, { 36302, 10, -4 }, { 22216, 10, -4 }, { -1781, 10, -3 }, { -16758, 10, -4 }, { -20483, 10, -4 }, { -7843, 10, -4 }, { 38215, 10, -4 }, { -1852, 10, -4 }, { -1545, 10, -3 }, { -6864, 10, -4 }, { -12777, 10, -4 }, { 4076, 10, -4 }, { -71, 10, -3 }, { -281, 10, -3 }, { -2686, 10, -3 }, { -1615, 10, -4 }, { -892, 10, -3 }, { 22227, 10, -4 }, { 38663, 10, -4 }, { 2081, 10, -3 }, { 37162, 10, -4 }, { 30383, 10, -4 }, { 14144, 10, -4 }, { 10546, 10, -4 }, { 45957, 10, -4 }, { 29619, 10, -4 }, { 31322, 10, -4 }, { -12514, 10, -4 }, { -26129, 10, -4 }, { -2984, 10, -4 }, { 408, 10, -4 }, { -26115, 10, -4 }, { 7031, 10, -4 }, { 1501, 10, -4 }, { 2868, 10, -3 }, { 42333, 10, -4 }, { 45123, 10, -4 }, { -7937, 10, -4 }, { -23529, 10, -4 }, { -15345, 10, -4 }, { -10592, 10, -4 }, { -33725, 10, -4 }, { -18871, 10, -4 }, { 7826, 10, -4 }, { 12343, 10, -4 }, { -9336, 10, -4 }, { 6723, 10, -4 } }, z { { 11246, 10, -4 }, { -10575, 10, -4 }, { -33968, 10, -4 }, { 40088, 10, -4 }, { 32807, 10, -4 }, { 1004, 10, -4 }, { -4418, 10, -4 }, { -9084, 10, -4 }, { -4954, 10, -4 }, { -125, 10, -2 }, { -13613, 10, -4 }, { -4249, 10, -4 }, { -3425, 10, -4 }, { -6255, 10, -4 }, { -144, 10, -2 }, { -22148, 10, -4 }, { -12735, 10, -4 }, { -15511, 10, -4 }, { -10935, 10, -4 }, { 13621, 10, -4 }, { -685, 10, -3 }, { 19702, 10, -4 }, { 6121, 10, -4 }, { 27428, 10, -4 }, { 33601, 10, -4 }, { 5821, 10, -4 }, { 4101, 10, -4 }, { -18803, 10, -4 }, { -11097, 10, -4 }, { 3589, 10, -4 }, { -796, 10, -4 }, { -16406, 10, -4 }, { -21118, 10, -4 }, { -21999, 10, -4 }, { -18125, 10, -4 }, { 1326, 10, -4 }, { 627, 10, -4 }, { 5086, 10, -4 }, { -2351, 10, -4 }, { -23293, 10, -4 }, { -25493, 10, -4 }, { -23344, 10, -4 }, { -10393, 10, -4 }, { -3929, 10, -4 }, { 7442, 10, -4 }, { 21683, 10, -4 }, { -14847, 10, -4 }, { -4262, 10, -4 }, { -19332, 10, -4 }, { 15723, 10, -4 }, { -11494, 10, -4 }, { 26381, 10, -4 }, { 11879, 10, -4 }, { -4111, 10, -4 }, { 11646, 10, -4 }, { 35483, 10, -4 }, { 20653, 10, -4 }, { -39988, 10, -4 }, { 4408, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00A6B8D700000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 187016, 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 { 60961, 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 { "10708813 3 18128833016964007941", "10816530 23 18271797978502210000", "11578080 2 17773287154473139345", "12156800 1 17690231055485951953", "12539773 59 17487068996500937933", "13615921 28 17172041168227437672", "19930381 70 17831023790395602223", "20600515 1 15697459808979003659", "23419403 2 16556182848364079816", "35225 105 16127545747772782161", "4409770 3 16034969944000720654" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48514, 10, -2 }, { 641, 10, -2 }, { 438, 10, -2 }, { 365, 10, -2 }, { 64, 10, -2 }, { 481, 10, -2 }, { 363, 10, -2 }, { -84, 10, -2 }, { -109, 10, -2 }, { 17, 10, -2 }, { -222, 10, -2 }, { -15, 10, -1 }, { -132, 10, -2 }, { -27, 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 { 920403, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 297, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 28, 112, 2, 109, 56, 60, 14, 91, 98, 9, 85, 113, 117, 96, 89, 5, 87, 119, 1, 16, 43, 81, 75, 83, 7, 26, 100, 11, 104, 99, 48, 23, 40, 111, 78, 110, 84, 19, 39, 95, 65, 62, 105, 72, 32, 57, 38, 67, 116, 108, 102, 71, 29, 37, 33, 47, 64, 94, 70, 93, 3, 66, 69, 50, 20, 118, 36, 76, 73, 90, 77, 46, 53, 55, 101, 54, 103, 97, 80, 24, 21, 68, 31, 41, 59, 10, 22, 86, 17, 44, 88, 6, 12, 25, 106, 82, 34, 114, 58, 30, 61, 79, 63, 27, 42, 51, 45, 92, 115, 74, 8, 13, 18, 49, 35, 52, 15, 107 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.68", "11 0.14", "12 -0.29", "14 -0.29", "15 -0.29", "16 0.42", "17 -0.29", "18 0.14", "2 -0.68", "20 0.14", "21 -0.29", "23 -0.29", "24 0.06", "25 0.66", "3 -0.68", "36 0.15", "39 0.15", "4 -0.65", "40 0.15", "44 0.15", "5 -0.57", "50 0.4", "51 0.15", "54 0.4", "55 0.15", "58 0.4", "59 0.5", "6 0.28", "7 0.42", "8 0.14" } }, { 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 { 15, 10, 0 } }, { 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 { "12", "1 1 acceptor", "1 1 donor", "1 19 hydrophobe", "1 2 acceptor", "1 2 donor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 25 anion", "4 20 22 23 24 hydrophobe", "5 9 10 11 13 14 hydrophobe" } } }, count { heavy-atom 25, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }