PC-Compounds ::= { { id { id cid 661493 }, 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 }, element { cl, cl, s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 13, 13, 13, 15, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 22, 22 }, aid2 { 21, 23, 9, 12, 11, 14, 11, 12, 13, 14, 16, 32, 12, 17, 10, 14, 24, 11, 25, 26, 15, 27, 28, 29, 30, 31, 18, 19, 20, 33, 34, 21, 35, 22, 36, 37, 38, 39, 23, 23, 40 }, order { single, single, single, single, double, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 9, above 3, top 10, bottom 14, below 24, parity any, type tetrahedral } }, 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 }, conformers { { x { { -60304, 10, -4 }, { -62323, 10, -4 }, { 19322, 10, -4 }, { 33728, 10, -4 }, { 3166, 10, -4 }, { 32708, 10, -4 }, { -11318, 10, -4 }, { 32675, 10, -4 }, { 11376, 10, -4 }, { 2177, 10, -3 }, { 29761, 10, -4 }, { 2903, 10, -3 }, { 40657, 10, -4 }, { 737, 10, -4 }, { 31751, 10, -4 }, { -23593, 10, -4 }, { 2789, 10, -3 }, { -34649, 10, -4 }, { -24291, 10, -4 }, { 32659, 10, -4 }, { -46747, 10, -4 }, { -36388, 10, -4 }, { -47618, 10, -4 }, { 6747, 10, -4 }, { 28923, 10, -4 }, { 16778, 10, -4 }, { 47375, 10, -4 }, { 47061, 10, -4 }, { 25019, 10, -4 }, { 25573, 10, -4 }, { 37828, 10, -4 }, { -11548, 10, -4 }, { 31987, 10, -4 }, { 16933, 10, -4 }, { -33902, 10, -4 }, { -16056, 10, -4 }, { 29197, 10, -4 }, { 28893, 10, -4 }, { 43598, 10, -4 }, { -369, 10, -2 } }, y { { 11435, 10, -4 }, { 94, 10, -4 }, { 9466, 10, -4 }, { -28801, 10, -4 }, { -12705, 10, -4 }, { -5501, 10, -4 }, { -249, 10, -3 }, { 18127, 10, -4 }, { -6547, 10, -4 }, { -17472, 10, -4 }, { -1787, 10, -3 }, { 7412, 10, -4 }, { -608, 10, -3 }, { -7677, 10, -4 }, { -7261, 10, -4 }, { -1805, 10, -4 }, { 30491, 10, -4 }, { 3749, 10, -4 }, { -6701, 10, -4 }, { 42199, 10, -4 }, { 4425, 10, -4 }, { -6026, 10, -4 }, { -463, 10, -4 }, { -7189, 10, -4 }, { -16732, 10, -4 }, { -27203, 10, -4 }, { -14732, 10, -4 }, { 2758, 10, -4 }, { 1332, 10, -4 }, { -1629, 10, -3 }, { -7751, 10, -4 }, { 1386, 10, -4 }, { 32126, 10, -4 }, { 31162, 10, -4 }, { 7543, 10, -4 }, { -11131, 10, -4 }, { 51661, 10, -4 }, { 41487, 10, -4 }, { 42456, 10, -4 }, { -9877, 10, -4 } }, z { { -12113, 10, -4 }, { 1812, 10, -3 }, { -16388, 10, -4 }, { 265, 10, -4 }, { 3792, 10, -4 }, { 2247, 10, -4 }, { -11686, 10, -4 }, { 4198, 10, -4 }, { -17575, 10, -4 }, { -1674, 10, -3 }, { -3891, 10, -4 }, { -207, 10, -3 }, { 14529, 10, -4 }, { -7131, 10, -4 }, { 26782, 10, -4 }, { -4678, 10, -4 }, { -1787, 10, -4 }, { -10903, 10, -4 }, { 8259, 10, -4 }, { 6558, 10, -4 }, { -3994, 10, -4 }, { 15169, 10, -4 }, { 9041, 10, -4 }, { -27496, 10, -4 }, { -25032, 10, -4 }, { -17725, 10, -4 }, { 14151, 10, -4 }, { 15443, 10, -4 }, { 27635, 10, -4 }, { 26318, 10, -4 }, { 35869, 10, -4 }, { -21093, 10, -4 }, { -11839, 10, -4 }, { -1825, 10, -4 }, { -21068, 10, -4 }, { 13664, 10, -4 }, { 2283, 10, -4 }, { 16818, 10, -4 }, { 7054, 10, -4 }, { 25324, 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 "000A17F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 673578, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25371, 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 { "10382601 240 18189885595415609900", "10498660 4 14620799292887649051", "10937287 8 17839455940780070760", "11135609 201 17556581268064556776", "11640471 11 17702377541158767052", "11796584 16 13334739042202130873", "12166972 35 17632016347211784194", "12403259 415 18113346305998469229", "12616971 3 17846787265565433591", "12616999 72 10807931583163391340", "12633257 1 18336250319524739058", "13134695 92 18339638924320108766", "13533116 47 18334305244990382283", "13583140 156 18335420162502409623", "13675066 3 17894915135512144207", "14178342 30 17389952484504855066", "14251764 38 18342175514857652097", "14251764 75 17982175822345542456", "14528608 73 15482662477552104491", "14955137 171 18410569592502421544", "15183329 4 12829480472923758827", "15342168 16 17988373671096840261", "15348495 7 18333739022519476595", "15848702 68 18411694422303550612", "17844677 252 18340210696405341893", "19377110 9 17846499288061374311", "20775530 9 7996043853309333424", "21033648 29 18198043812156867121", "21033650 10 14835863788655296403", "21065201 7 16732989704526392559", "23559900 14 17822301149719773303", "474 4 18131349734549722822", "495365 180 18187080650662844127", "5104073 3 17168439194527496497", "57724786 102 18200607955183616305", "8988823 20 18334287674136606567", "960060 61 9079119938480952433" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 45424, 10, -2 }, { 1243, 10, -2 }, { 284, 10, -2 }, { 203, 10, -2 }, { 1894, 10, -2 }, { 313, 10, -2 }, { -61, 10, -2 }, { 265, 10, -2 }, { -402, 10, -2 }, { -582, 10, -2 }, { -3, 10, -1 }, { -14, 10, -2 }, { -45, 10, -2 }, { 107, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 918191, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2678, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 39, 8, 20, 47, 37, 38, 7, 50, 52, 40, 49, 12, 53, 17, 34, 41, 5, 42, 19, 6, 23, 43, 51, 25, 21, 22, 2, 30, 27, 33, 32, 3, 28, 4, 18, 44, 54, 48, 16, 35, 31, 29, 46, 10, 36, 26, 15, 24, 11, 14, 13, 9, 45 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "25", "1 -0.18", "10 0.06", "11 0.57", "12 0.65", "13 0.3", "14 0.57", "16 0.12", "17 0.25", "18 -0.15", "19 -0.15", "2 -0.18", "21 0.18", "22 -0.15", "23 0.18", "3 -0.37", "32 0.37", "35 0.15", "36 0.15", "4 -0.57", "40 0.15", "5 -0.57", "6 -0.42", "7 -0.55", "8 -0.7", "9 0.29" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 58, 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 { "5", "1 4 acceptor", "1 5 acceptor", "1 7 donor", "6 16 18 19 21 22 23 rings", "6 3 6 9 10 11 12 rings" } } }, count { heavy-atom 23, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }