PC-Compounds ::= { { id { id cid 12068863 }, 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 }, element { 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 16, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 23, 51, 23, 5, 6, 7, 24, 11, 25, 26, 8, 13, 10, 27, 10, 12, 14, 28, 29, 30, 17, 33, 15, 31, 32, 18, 34, 19, 35, 36, 22, 37, 38, 17, 20, 39, 40, 41, 19, 42, 43, 21, 44, 45, 23, 46, 47, 48, 49, 50 }, order { double, single, single, double, single, single, single, single, single, single, single, single, double, double, 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, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 24, parity counterclockwise, type tetrahedral }, planar { left 6, ltop 4, lbottom 8, right 13, rtop 18, rbottom 34, parity same, type planar }, planar { left 11, ltop 5, lbottom 33, right 17, rtop 41, rbottom 16, parity opposite, type planar }, planar { left 18, ltop 13, lbottom 42, right 19, rtop 43, rbottom 14, 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, 50, 51 }, conformers { { x { { 32448, 10, -4 }, { -15875, 10, -4 }, { -29042, 10, -4 }, { 31851, 10, -4 }, { 236, 10, -2 }, { 25252, 10, -4 }, { 44729, 10, -4 }, { 34328, 10, -4 }, { -26347, 10, -4 }, { 46266, 10, -4 }, { 16053, 10, -4 }, { -35559, 10, -4 }, { 1349, 10, -3 }, { -16495, 10, -4 }, { -4498, 10, -3 }, { -3885, 10, -4 }, { 2842, 10, -4 }, { 4631, 10, -4 }, { -7155, 10, -4 }, { -14398, 10, -4 }, { -8764, 10, -4 }, { -5388, 10, -3 }, { -1911, 10, -3 }, { 34291, 10, -4 }, { 16635, 10, -4 }, { 30228, 10, -4 }, { 5215, 10, -3 }, { -20767, 10, -4 }, { -3245, 10, -3 }, { 54619, 10, -4 }, { -29616, 10, -4 }, { -41399, 10, -4 }, { 22188, 10, -4 }, { 1023, 10, -3 }, { -21981, 10, -4 }, { -10715, 10, -4 }, { -51258, 10, -4 }, { -39164, 10, -4 }, { 3504, 10, -4 }, { -8787, 10, -4 }, { -3514, 10, -4 }, { 7748, 10, -4 }, { -10564, 10, -4 }, { -22407, 10, -4 }, { -19105, 10, -4 }, { -4595, 10, -4 }, { -762, 10, -4 }, { -47898, 10, -4 }, { -60052, 10, -4 }, { -6055, 10, -3 }, { -22477, 10, -4 } }, y { { 14106, 10, -4 }, { 2055, 10, -3 }, { 31806, 10, -4 }, { -11847, 10, -4 }, { -11523, 10, -4 }, { -481, 10, -3 }, { -4268, 10, -4 }, { 6149, 10, -4 }, { -26999, 10, -4 }, { 5788, 10, -4 }, { 1153, 10, -4 }, { -15534, 10, -4 }, { -7267, 10, -4 }, { -31306, 10, -4 }, { -11483, 10, -4 }, { 15622, 10, -4 }, { 248, 10, -3 }, { -17905, 10, -4 }, { -20333, 10, -4 }, { 19451, 10, -4 }, { 20978, 10, -4 }, { 164, 10, -4 }, { 25025, 10, -4 }, { -222, 10, -2 }, { -1998, 10, -3 }, { -13354, 10, -4 }, { -6807, 10, -4 }, { -24051, 10, -4 }, { -35673, 10, -4 }, { 12532, 10, -4 }, { -6806, 10, -4 }, { -18583, 10, -4 }, { 10126, 10, -4 }, { -1052, 10, -4 }, { -3487, 10, -3 }, { -39887, 10, -4 }, { -20008, 10, -4 }, { -8644, 10, -4 }, { 23696, 10, -4 }, { 14986, 10, -4 }, { -6325, 10, -4 }, { -246, 10, -2 }, { -13949, 10, -4 }, { 11948, 10, -4 }, { 28878, 10, -4 }, { 11399, 10, -4 }, { 28454, 10, -4 }, { 8967, 10, -4 }, { -2435, 10, -4 }, { 2874, 10, -4 }, { 23305, 10, -4 } }, z { { 19779, 10, -4 }, { 2205, 10, -3 }, { 7395, 10, -4 }, { -4977, 10, -4 }, { -17801, 10, -4 }, { 65, 10, -2 }, { -6553, 10, -4 }, { 1077, 10, -3 }, { -975, 10, -4 }, { 2132, 10, -4 }, { -20669, 10, -4 }, { 3303, 10, -4 }, { 12383, 10, -4 }, { 9941, 10, -4 }, { -8041, 10, -4 }, { -25309, 10, -4 }, { -22595, 10, -4 }, { 8272, 10, -4 }, { 142, 10, -2 }, { -148, 10, -2 }, { -638, 10, -4 }, { -4003, 10, -4 }, { 9636, 10, -4 }, { -2297, 10, -4 }, { -17983, 10, -4 }, { -26377, 10, -4 }, { -14008, 10, -4 }, { -9955, 10, -4 }, { -3777, 10, -4 }, { 2936, 10, -4 }, { 6244, 10, -4 }, { 1207, 10, -3 }, { -21321, 10, -4 }, { 20688, 10, -4 }, { 18743, 10, -4 }, { 6286, 10, -4 }, { -10882, 10, -4 }, { -16889, 10, -4 }, { -26056, 10, -4 }, { -35098, 10, -4 }, { -22151, 10, -4 }, { 355, 10, -4 }, { 22322, 10, -4 }, { -14699, 10, -4 }, { -17862, 10, -4 }, { 254, 10, -3 }, { -464, 10, -4 }, { -1444, 10, -4 }, { 4656, 10, -4 }, { -12246, 10, -4 }, { 28763, 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 "00B827FF00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 166428, 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 { 40655, 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 { "10064457 181 18047763602602747008", "11578080 2 16911492109807251612", "11646440 116 18337962285373808763", "13947920 75 18041580082542233670", "14081887 123 18410846685589266295", "14464042 87 18334016073590389591", "14747282 305 17680704818456363690", "14840074 17 17676499306638600605", "17357779 13 18342739671173852123", "20600515 1 17825935203052973250", "21315764 371 18337955563322871817", "23419403 2 16965436602381058022", "23557571 272 18337960115608553418", "2803657 2 17460339817168828214", "350125 39 17969769783878404666", "35225 105 18266440041064365591", "469060 322 17603307042349226397", "5895379 119 18262818339993662758", "81228 2 18187090571984595930" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45572, 10, -2 }, { 847, 10, -2 }, { 337, 10, -2 }, { 226, 10, -2 }, { 155, 10, -2 }, { 2, 10, -1 }, { 47, 10, -2 }, { -103, 10, -2 }, { -4, 10, -2 }, { 373, 10, -2 }, { -1, 10, 0 }, { -67, 10, -2 }, { 118, 10, -2 }, { -7, 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 { 902511, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2701, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 38, 23, 64, 73, 32, 67, 70, 22, 4, 44, 49, 33, 5, 85, 84, 47, 29, 52, 2, 62, 71, 50, 6, 79, 40, 31, 15, 90, 86, 83, 12, 78, 54, 39, 55, 13, 57, 42, 51, 10, 30, 19, 45, 77, 81, 53, 7, 74, 58, 59, 60, 76, 27, 80, 3, 61, 26, 43, 66, 21, 75, 28, 82, 72, 65, 89, 37, 69, 48, 11, 36, 56, 87, 46, 20, 14, 68, 9, 63, 88, 16, 24, 35, 18, 41, 17, 25, 34, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "26", "1 -0.57", "10 -0.14", "11 -0.29", "13 -0.15", "14 0.14", "16 0.14", "17 -0.29", "18 -0.15", "19 -0.29", "2 -0.65", "21 0.06", "23 0.66", "27 0.15", "3 -0.57", "30 0.15", "33 0.15", "34 0.15", "4 0.28", "41 0.15", "42 0.15", "43 0.15", "5 0.14", "51 0.5", "6 -0.12", "7 -0.29", "8 0.54" } }, { 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 { 112, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 22 hydrophobe", "1 3 acceptor", "3 2 3 23 anion", "4 16 17 20 21 hydrophobe", "5 4 6 7 8 10 rings", "5 9 12 14 15 19 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 3, bond-chiral-def 3, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }