PC-Compounds ::= { { id { id cid 2293452 }, 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 }, element { s, s, o, 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, 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, 3, 4, 4, 5, 6, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 14, 15, 15, 15, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 28, 28, 29 }, aid2 { 13, 14, 18, 16, 19, 17, 20, 16, 17, 25, 29, 23, 13, 18, 33, 18, 23, 38, 12, 14, 15, 13, 16, 17, 30, 31, 32, 21, 34, 35, 22, 36, 37, 39, 40, 41, 42, 43, 44, 24, 26, 45, 26, 27, 46, 28, 47, 29, 48, 49 }, order { single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single } }, stereo { planar { left 24, ltop 23, lbottom 45, right 26, rtop 46, rbottom 25, parity opposite, 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 }, conformers { { x { { 7, 10, -1 }, { 12996, 10, -4 }, { 44268, 10, -4 }, { -7688, 10, -4 }, { 51352, 10, -4 }, { 10992, 10, -4 }, { -4773, 10, -3 }, { -17406, 10, -4 }, { 20672, 10, -4 }, { -2637, 10, -4 }, { 26055, 10, -4 }, { 30205, 10, -4 }, { 20786, 10, -4 }, { 13619, 10, -4 }, { 34178, 10, -4 }, { 42695, 10, -4 }, { 6025, 10, -4 }, { 9987, 10, -4 }, { 56469, 10, -4 }, { -15911, 10, -4 }, { 56328, 10, -4 }, { -3046, 10, -3 }, { -15156, 10, -4 }, { -25943, 10, -4 }, { -49611, 10, -4 }, { -38635, 10, -4 }, { -62755, 10, -4 }, { -69637, 10, -4 }, { -60056, 10, -4 }, { 3761, 10, -3 }, { 28662, 10, -4 }, { 42924, 10, -4 }, { 29853, 10, -4 }, { 64953, 10, -4 }, { 57319, 10, -4 }, { -13718, 10, -4 }, { -13787, 10, -4 }, { -2686, 10, -4 }, { 65526, 10, -4 }, { 47776, 10, -4 }, { 55274, 10, -4 }, { -32743, 10, -4 }, { -32673, 10, -4 }, { -37045, 10, -4 }, { -23252, 10, -4 }, { -4105, 10, -3 }, { -6704, 10, -3 }, { -80252, 10, -4 }, { -60361, 10, -4 } }, y { { -6963, 10, -4 }, { 40014, 10, -4 }, { 12812, 10, -4 }, { -317, 10, -2 }, { -7632, 10, -4 }, { -44934, 10, -4 }, { -1449, 10, -4 }, { 37165, 10, -4 }, { 15382, 10, -4 }, { 18923, 10, -4 }, { -19571, 10, -4 }, { -5962, 10, -4 }, { 1689, 10, -4 }, { -2151, 10, -3 }, { -3039, 10, -3 }, { -731, 10, -4 }, { -33545, 10, -4 }, { 24166, 10, -4 }, { 18669, 10, -4 }, { -43365, 10, -4 }, { 33488, 10, -4 }, { -39197, 10, -4 }, { 25306, 10, -4 }, { 15761, 10, -4 }, { 11528, 10, -4 }, { 20022, 10, -4 }, { 15088, 10, -4 }, { 3355, 10, -4 }, { -6422, 10, -4 }, { -27498, 10, -4 }, { -39715, 10, -4 }, { -3258, 10, -3 }, { 19738, 10, -4 }, { 13908, 10, -4 }, { 17138, 10, -4 }, { -48414, 10, -4 }, { -50154, 10, -4 }, { 9164, 10, -4 }, { 38294, 10, -4 }, { 38342, 10, -4 }, { 35167, 10, -4 }, { -3395, 10, -3 }, { -32241, 10, -4 }, { -47884, 10, -4 }, { 5452, 10, -4 }, { 30399, 10, -4 }, { 24811, 10, -4 }, { 217, 10, -3 }, { -16866, 10, -4 } }, z { { 9494, 10, -4 }, { 1253, 10, -3 }, { -4434, 10, -4 }, { 4429, 10, -4 }, { -12014, 10, -4 }, { 5649, 10, -4 }, { -7348, 10, -4 }, { 6375, 10, -4 }, { 7452, 10, -4 }, { 4751, 10, -4 }, { -2253, 10, -4 }, { -1482, 10, -4 }, { 4613, 10, -4 }, { 3346, 10, -4 }, { -8369, 10, -4 }, { -6437, 10, -4 }, { 4556, 10, -4 }, { 7706, 10, -4 }, { -9118, 10, -4 }, { 5601, 10, -4 }, { -6031, 10, -4 }, { 5251, 10, -4 }, { 4234, 10, -4 }, { 252, 10, -4 }, { -421, 10, -3 }, { -614, 10, -4 }, { -4923, 10, -4 }, { -883, 10, -3 }, { -10175, 10, -4 }, { -18359, 10, -4 }, { -9749, 10, -4 }, { -2155, 10, -4 }, { 7794, 10, -4 }, { -4083, 10, -4 }, { -19933, 10, -4 }, { 15072, 10, -4 }, { -2728, 10, -4 }, { 2006, 10, -4 }, { -9477, 10, -4 }, { -10848, 10, -4 }, { 4739, 10, -4 }, { -4086, 10, -4 }, { 13414, 10, -4 }, { 6126, 10, -4 }, { -1802, 10, -4 }, { 1553, 10, -4 }, { -2925, 10, -4 }, { -10459, 10, -4 }, { -12921, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0022FECC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 690741, 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 { 4571, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10316853 100 18340759442242746985", "11135609 187 18409729564849570497", "1361 2 18335423469300524196", "13692114 37 18054772143037236248", "14114211 80 18271816688123146747", "14767858 380 18411986875232767380", "14931854 50 18339640041022116255", "15110567 62 18338793417268986913", "15250474 111 18052251791987933305", "15483637 11 18193836175143683219", "15537594 2 18131059429748135829", "16993438 75 18115597096368908939", "18681886 176 18120651324020694778", "19319366 153 18410285896104797598", "20028762 73 18126563423491562822", "20775438 99 18201139027815920566", "21360443 126 18262512731590609645", "23516275 137 17202229402582634919", "23559900 14 18339634651028816897", "3882209 13 16603465882150513915", "46194498 28 17822010908915824029", "463206 1 18341325674141662069", "484989 97 18337402616342826258", "5776283 40 18267024036400079377" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 55933, 10, -2 }, { 1383, 10, -2 }, { 642, 10, -2 }, { 105, 10, -2 }, { 1358, 10, -2 }, { 42, 10, -1 }, { -1, 10, -2 }, { -731, 10, -2 }, { -765, 10, -2 }, { -151, 10, -2 }, { 197, 10, -2 }, { -24, 10, -2 }, { -19, 10, -2 }, { 41, 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 { 1149524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3239, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 63, 45, 55, 99, 33, 9, 101, 79, 24, 91, 58, 81, 71, 64, 35, 31, 92, 19, 86, 10, 20, 102, 15, 98, 25, 74, 30, 78, 68, 88, 54, 100, 12, 51, 89, 69, 93, 40, 36, 84, 22, 80, 60, 95, 87, 39, 41, 85, 11, 97, 59, 72, 42, 3, 65, 21, 23, 49, 57, 27, 37, 50, 48, 83, 38, 70, 76, 73, 5, 96, 53, 46, 32, 44, 17, 82, 26, 77, 14, 43, 62, 47, 75, 67, 7, 90, 29, 18, 13, 8, 66, 4, 94, 28, 52, 6, 2, 16, 61, 34, 56 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.08", "10 -0.49", "11 -0.18", "12 -0.09", "13 0.1", "14 -0.05", "15 0.18", "16 0.81", "17 0.81", "18 0.5", "19 0.28", "2 -0.38", "20 0.28", "23 0.62", "24 -0.14", "25 0.09", "26 -0.11", "27 -0.15", "28 -0.15", "29 -0.01", "3 -0.43", "33 0.37", "38 0.37", "4 -0.43", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "6 -0.57", "7 -0.28", "8 -0.57", "9 -0.49" } }, { 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 { 12, 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 { "9", "1 10 donor", "1 2 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 donor", "5 1 11 12 13 14 rings", "5 7 25 27 28 29 rings" } } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 14 } } }