PC-Compounds ::= { { id { id cid 645845 }, 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 }, element { s, o, o, o, n, n, 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, 2, 3, 4, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 16, 16, 16, 18, 19, 19, 19, 20, 20, 20, 22, 22, 22, 23, 23, 23 }, aid2 { 15, 16, 19, 21, 18, 21, 12, 15, 17, 8, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 13, 14, 32, 15, 17, 18, 33, 34, 20, 22, 23, 35, 21, 36, 37, 38, 39, 40, 41, 42, 43 }, order { single, single, single, single, double, double, double, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -30134, 10, -4 }, { 11381, 10, -4 }, { -29493, 10, -4 }, { -5429, 10, -4 }, { -4152, 10, -4 }, { -34561, 10, -4 }, { 34617, 10, -4 }, { 31493, 10, -4 }, { 22841, 10, -4 }, { 1949, 10, -3 }, { 9568, 10, -4 }, { 7824, 10, -4 }, { -1698, 10, -4 }, { -14059, 10, -4 }, { -14744, 10, -4 }, { -26015, 10, -4 }, { -2538, 10, -3 }, { -22015, 10, -4 }, { 21612, 10, -4 }, { -7999, 10, -4 }, { -935, 10, -4 }, { 23246, 10, -4 }, { 3454, 10, -3 }, { 43566, 10, -4 }, { 36876, 10, -4 }, { 4018, 10, -3 }, { 29392, 10, -4 }, { 22491, 10, -4 }, { 24491, 10, -4 }, { 22441, 10, -4 }, { 16347, 10, -4 }, { -692, 10, -4 }, { -34782, 10, -4 }, { -18109, 10, -4 }, { 1865, 10, -3 }, { -8738, 10, -4 }, { -1666, 10, -4 }, { 24605, 10, -4 }, { 14507, 10, -4 }, { 31899, 10, -4 }, { 42569, 10, -4 }, { 33038, 10, -4 }, { 37769, 10, -4 } }, y { { 9385, 10, -4 }, { -31661, 10, -4 }, { -20216, 10, -4 }, { -25852, 10, -4 }, { 14593, 10, -4 }, { 14575, 10, -4 }, { 21443, 10, -4 }, { 26016, 10, -4 }, { 2436, 10, -3 }, { 18356, 10, -4 }, { 20316, 10, -4 }, { 17935, 10, -4 }, { 19457, 10, -4 }, { 16115, 10, -4 }, { 13792, 10, -4 }, { -6808, 10, -4 }, { 15265, 10, -4 }, { -16833, 10, -4 }, { -29862, 10, -4 }, { -22512, 10, -4 }, { -26731, 10, -4 }, { -15013, 10, -4 }, { -36122, 10, -4 }, { 26558, 10, -4 }, { 1072, 10, -3 }, { 24417, 10, -4 }, { 36787, 10, -4 }, { 35123, 10, -4 }, { 19175, 10, -4 }, { 8008, 10, -4 }, { 22883, 10, -4 }, { 21441, 10, -4 }, { -10802, 10, -4 }, { -5682, 10, -4 }, { -35112, 10, -4 }, { -31158, 10, -4 }, { -1488, 10, -3 }, { -9454, 10, -4 }, { -10751, 10, -4 }, { -13178, 10, -4 }, { -35148, 10, -4 }, { -46755, 10, -4 }, { -31441, 10, -4 } }, z { { 1349, 10, -3 }, { 204, 10, -3 }, { 702, 10, -4 }, { -12618, 10, -4 }, { 13809, 10, -4 }, { -23916, 10, -4 }, { -1826, 10, -4 }, { 12373, 10, -4 }, { -11116, 10, -4 }, { 17884, 10, -4 }, { -5302, 10, -4 }, { 8367, 10, -4 }, { -13537, 10, -4 }, { -815, 10, -3 }, { 5459, 10, -4 }, { 20534, 10, -4 }, { -16857, 10, -4 }, { 9856, 10, -4 }, { -7807, 10, -4 }, { 11369, 10, -4 }, { -1282, 10, -4 }, { -10675, 10, -4 }, { -28, 10, -2 }, { -5549, 10, -4 }, { -1816, 10, -4 }, { 18857, 10, -4 }, { 12389, 10, -4 }, { -13224, 10, -4 }, { -20635, 10, -4 }, { 20023, 10, -4 }, { 2736, 10, -3 }, { -24193, 10, -4 }, { 25732, 10, -4 }, { 2801, 10, -3 }, { -16975, 10, -4 }, { 18049, 10, -4 }, { 16024, 10, -4 }, { -1342, 10, -4 }, { -15682, 10, -4 }, { -17126, 10, -4 }, { -10168, 10, -4 }, { -642, 10, -4 }, { 6564, 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 "0009DAD500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 383217, 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 { 40626, 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 { "11370993 70 17912938458536523024", "12156800 1 16081910556548780431", "12422481 6 18261404389921270601", "13032168 30 17186995398613116214", "13149001 5 18118681024457293903", "13931106 250 17760623151353480797", "14142880 1 17190389594722513392", "17492 54 17830440692640105407", "192875 21 16527780972633306139", "19930374 2 18119803870299647197", "20691752 17 17823439243181245987", "20775438 99 18049404207460165423", "20905425 154 18055384519221098711", "21285901 2 18042398209477302119", "22182313 1 18041278786323125705", "23419403 2 18263654978575205129", "238 59 18267004094797930493", "3027735 51 18053364776606422239", "35225 105 17410745357561079200", "3797600 57 10731706985768653911", "6992083 37 17255123865814862498", "70251023 43 16397172151655382607", "90525 40 17971467648610966769" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44961, 10, -2 }, { 539, 10, -2 }, { 506, 10, -2 }, { 197, 10, -2 }, { 48, 10, -2 }, { 352, 10, -2 }, { 17, 10, -2 }, { -1, 10, -2 }, { 19, 10, -2 }, { 437, 10, -2 }, { 37, 10, -2 }, { -13, 10, -1 }, { -94, 10, -2 }, { 189, 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 { 916043, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2621, 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, 139, 103, 15, 203, 87, 24, 18, 65, 121, 213, 146, 10, 137, 142, 159, 30, 148, 166, 215, 155, 200, 68, 45, 90, 91, 78, 205, 162, 153, 175, 55, 35, 100, 19, 141, 5, 133, 165, 46, 164, 147, 33, 130, 17, 124, 76, 212, 116, 109, 135, 192, 197, 112, 49, 201, 84, 43, 134, 34, 105, 64, 12, 117, 107, 194, 157, 176, 189, 38, 119, 123, 7, 182, 177, 92, 99, 202, 63, 186, 13, 131, 167, 59, 102, 140, 39, 61, 11, 214, 149, 73, 151, 161, 67, 4, 195, 106, 96, 82, 178, 204, 89, 104, 125, 183, 27, 127, 173, 2, 122, 128, 108, 25, 3, 48, 50, 37, 210, 150, 16, 88, 85, 57, 41, 23, 163, 21, 207, 181, 36, 6, 54, 79, 93, 97, 179, 44, 98, 8, 28, 158, 80, 26, 110, 56, 144, 66, 95, 111, 115, 51, 77, 191, 40, 74, 118, 171, 120, 58, 14, 83, 47, 154, 129, 60, 9, 185, 145, 42, 94, 31, 138, 209, 69, 72, 101, 22, 86, 126, 52, 184, 29, 187, 75, 168, 70, 156, 169, 136, 20, 62, 114, 199, 32, 198, 132, 71, 190, 180, 170, 53, 172, 211, 193, 81, 113, 196, 188, 143, 160, 174, 206, 208, 152 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.33", "10 0.14", "11 -0.14", "12 0.17", "13 -0.15", "14 0.07", "15 0.41", "16 0.29", "17 0.48", "18 0.45", "19 0.28", "2 -0.43", "20 0.12", "21 0.66", "3 -0.57", "32 0.15", "4 -0.57", "5 -0.62", "6 -0.56", "9 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 { 78, 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 20 anion", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 19 22 23 hydrophobe", "6 5 11 12 13 14 15 rings", "6 7 8 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }