PC-Compounds ::= { { id { id cid 57111018 }, 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 }, element { o, o, o, o, o, 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, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 51, 13, 55, 14, 56, 23, 57, 23, 7, 9, 24, 25, 11, 26, 27, 10, 13, 28, 14, 31, 32, 12, 29, 30, 15, 33, 34, 16, 35, 36, 18, 37, 19, 38, 17, 39, 40, 20, 41, 42, 21, 43, 44, 19, 45, 46, 22, 47, 48, 23, 49, 50, 52, 53, 54 }, 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, 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 8, above 1, top 10, bottom 13, below 28, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 18, bottom 8, below 37, parity counterclockwise, type tetrahedral }, tetrahedral { center 14, above 3, top 9, bottom 19, below 38, parity clockwise, type tetrahedral }, planar { left 18, ltop 13, lbottom 45, right 19, rtop 14, rbottom 46, parity any, 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 }, conformers { { x { { -13599, 10, -4 }, { -42196, 10, -4 }, { -49202, 10, -4 }, { 64625, 10, -4 }, { 57056, 10, -4 }, { -15848, 10, -4 }, { -5219, 10, -4 }, { -20636, 10, -4 }, { -29575, 10, -4 }, { -12437, 10, -4 }, { 8251, 10, -4 }, { -744, 10, -4 }, { -34545, 10, -4 }, { -36235, 10, -4 }, { 18613, 10, -4 }, { 7007, 10, -4 }, { 32105, 10, -4 }, { -33162, 10, -4 }, { -38027, 10, -4 }, { 19056, 10, -4 }, { 42475, 10, -4 }, { 26979, 10, -4 }, { 55257, 10, -4 }, { -12496, 10, -4 }, { -16731, 10, -4 }, { -3804, 10, -4 }, { -8662, 10, -4 }, { -21947, 10, -4 }, { -8367, 10, -4 }, { -18935, 10, -4 }, { -28714, 10, -4 }, { -36276, 10, -4 }, { 6743, 10, -4 }, { 12159, 10, -4 }, { -458, 10, -3 }, { 6123, 10, -4 }, { -3975, 10, -3 }, { -305, 10, -2 }, { 20114, 10, -4 }, { 14679, 10, -4 }, { 348, 10, -4 }, { 10466, 10, -4 }, { 35958, 10, -4 }, { 30537, 10, -4 }, { -27788, 10, -4 }, { -43568, 10, -4 }, { 25634, 10, -4 }, { 15693, 10, -4 }, { 38667, 10, -4 }, { 44678, 10, -4 }, { -5138, 10, -4 }, { 20774, 10, -4 }, { 30773, 10, -4 }, { 35538, 10, -4 }, { -51367, 10, -4 }, { -53066, 10, -4 }, { 7302, 10, -3 } }, y { { -14477, 10, -4 }, { -20702, 10, -4 }, { 27826, 10, -4 }, { 13899, 10, -4 }, { 104, 10, -3 }, { 18339, 10, -4 }, { 23172, 10, -4 }, { -20569, 10, -4 }, { 24826, 10, -4 }, { -18993, 10, -4 }, { 16047, 10, -4 }, { -28838, 10, -4 }, { -13997, 10, -4 }, { 21842, 10, -4 }, { 2029, 10, -3 }, { -27144, 10, -4 }, { 13251, 10, -4 }, { 737, 10, -4 }, { 7119, 10, -4 }, { -36536, 10, -4 }, { 17614, 10, -4 }, { -34585, 10, -4 }, { 9841, 10, -4 }, { 20681, 10, -4 }, { 7426, 10, -4 }, { 33986, 10, -4 }, { 21491, 10, -4 }, { -31221, 10, -4 }, { -8834, 10, -4 }, { -20365, 10, -4 }, { 35708, 10, -4 }, { 21621, 10, -4 }, { 5238, 10, -4 }, { 18095, 10, -4 }, { -39096, 10, -4 }, { -27508, 10, -4 }, { -15028, 10, -4 }, { 26561, 10, -4 }, { 31138, 10, -4 }, { 18205, 10, -4 }, { -29081, 10, -4 }, { -16795, 10, -4 }, { 15157, 10, -4 }, { 2407, 10, -4 }, { 6618, 10, -4 }, { 1617, 10, -4 }, { -34717, 10, -4 }, { -4695, 10, -3 }, { 15859, 10, -4 }, { 28273, 10, -4 }, { -19149, 10, -4 }, { -36605, 10, -4 }, { -24343, 10, -4 }, { -41402, 10, -4 }, { -17542, 10, -4 }, { 26354, 10, -4 }, { 892, 10, -3 } }, z { { -25912, 10, -4 }, { -4107, 10, -4 }, { 2051, 10, -4 }, { -16695, 10, -4 }, { 518, 10, -4 }, { 17864, 10, -4 }, { 7967, 10, -4 }, { -15092, 10, -4 }, { 15685, 10, -4 }, { -2172, 10, -4 }, { 9668, 10, -4 }, { -705, 10, -4 }, { -14078, 10, -4 }, { 2163, 10, -4 }, { -783, 10, -4 }, { 12381, 10, -4 }, { 872, 10, -4 }, { -10984, 10, -4 }, { -222, 10, -4 }, { 12973, 10, -4 }, { -942, 10, -3 }, { 25802, 10, -4 }, { -7774, 10, -4 }, { 28046, 10, -4 }, { 17375, 10, -4 }, { 9121, 10, -4 }, { -2296, 10, -4 }, { -17345, 10, -4 }, { -1666, 10, -4 }, { 6556, 10, -4 }, { 16866, 10, -4 }, { 23781, 10, -4 }, { 9002, 10, -4 }, { 1971, 10, -3 }, { -1322, 10, -4 }, { -9151, 10, -4 }, { -23674, 10, -4 }, { -5888, 10, -4 }, { -154, 10, -4 }, { -1081, 10, -3 }, { 20874, 10, -4 }, { 13287, 10, -4 }, { 10971, 10, -4 }, { 163, 10, -4 }, { -18404, 10, -4 }, { 7336, 10, -4 }, { 4394, 10, -4 }, { 12343, 10, -4 }, { -19539, 10, -4 }, { -8197, 10, -4 }, { -26934, 10, -4 }, { 34591, 10, -4 }, { 26549, 10, -4 }, { 26044, 10, -4 }, { -4819, 10, -4 }, { -6754, 10, -4 }, { -15711, 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 "036771EA00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 152702, 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 { 55879, 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 { "11756154 5 17974292332653240746", "13941206 138 18188211000319407170", "14117953 113 17043725717224001573", "14251740 79 18341618182309321740", "14251757 17 17417548942045219524", "14251757 5 18196941186973298132", "14289585 56 17749108834265962324", "14931854 50 18340481252768019831", "15322534 239 18411142467629703510", "16120349 306 18411130316972044856", "23559900 14 17703785955398850952", "474144 1 18265886965288224290", "5282940 2 18337106761462076946", "57828716 94 17531806828373230162", "7064713 232 17268330740237444331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 1111, 10, -2 }, { 5, 10, 0 }, { 203, 10, -2 }, { 1307, 10, -2 }, { 356, 10, -2 }, { -1, 10, -1 }, { -702, 10, -2 }, { 437, 10, -2 }, { 35, 10, -2 }, { -24, 10, -1 }, { 35, 10, -2 }, { 113, 10, -2 }, { -467, 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 { 832775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2751, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 14, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 53, 124, 34, 5, 100, 14, 91, 19, 6, 52, 47, 107, 90, 23, 86, 28, 64, 101, 36, 96, 95, 16, 106, 39, 78, 25, 17, 3, 120, 48, 68, 129, 92, 121, 85, 33, 80, 119, 94, 10, 63, 27, 11, 49, 123, 76, 37, 32, 72, 67, 24, 57, 40, 13, 93, 56, 118, 74, 46, 126, 81, 70, 97, 87, 4, 112, 110, 12, 7, 115, 79, 98, 65, 41, 50, 88, 43, 35, 116, 42, 73, 108, 58, 9, 113, 131, 38, 69, 20, 83, 117, 22, 130, 45, 84, 30, 54, 75, 125, 99, 51, 127, 62, 61, 8, 102, 18, 122, 103, 114, 66, 15, 111, 77, 104, 21, 55, 29, 105, 2, 109, 44, 59, 128, 31, 26, 60, 89, 71, 82 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.68", "13 0.42", "14 0.42", "18 -0.29", "19 -0.29", "2 -0.68", "21 0.06", "23 0.66", "3 -0.68", "4 -0.65", "45 0.15", "46 0.15", "5 -0.57", "51 0.4", "55 0.4", "56 0.4", "57 0.5", "8 0.28" } }, { 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 { "11", "1 1 acceptor", "1 1 donor", "1 2 acceptor", "1 2 donor", "1 22 hydrophobe", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 23 anion", "4 10 12 16 20 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }