PC-Compounds ::= { { id { id cid 54728811 }, 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 }, element { br, o, o, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 16, 10, 38, 11, 8, 11, 13, 6, 7, 24, 25, 10, 11, 12, 26, 27, 9, 14, 10, 15, 16, 28, 29, 19, 20, 17, 30, 18, 31, 32, 33, 18, 34, 35, 21, 36, 22, 37, 23, 39, 23, 40, 41 }, order { single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 75119, 10, -4 }, { 16303, 10, -4 }, { 7585, 10, -4 }, { -9864, 10, -4 }, { 26919, 10, -4 }, { 12845, 10, -4 }, { 34597, 10, -4 }, { -14336, 10, -4 }, { -5363, 10, -4 }, { 8451, 10, -4 }, { 3373, 10, -4 }, { 48953, 10, -4 }, { -19303, 10, -4 }, { -27141, 10, -4 }, { -9615, 10, -4 }, { 56776, 10, -4 }, { -31193, 10, -4 }, { -22466, 10, -4 }, { -30361, 10, -4 }, { -17433, 10, -4 }, { -39549, 10, -4 }, { -26619, 10, -4 }, { -37678, 10, -4 }, { 32378, 10, -4 }, { 26705, 10, -4 }, { 29664, 10, -4 }, { 34774, 10, -4 }, { 48844, 10, -4 }, { 53901, 10, -4 }, { -34294, 10, -4 }, { -2936, 10, -4 }, { 57343, 10, -4 }, { 52614, 10, -4 }, { -41154, 10, -4 }, { -25554, 10, -4 }, { -31906, 10, -4 }, { -8915, 10, -4 }, { 2546, 10, -3 }, { -48141, 10, -4 }, { -25173, 10, -4 }, { -44829, 10, -4 } }, y { { 15246, 10, -4 }, { -29929, 10, -4 }, { 16802, 10, -4 }, { 2464, 10, -4 }, { -2195, 10, -4 }, { -6129, 10, -4 }, { 2851, 10, -4 }, { -10937, 10, -4 }, { -21555, 10, -4 }, { -18738, 10, -4 }, { 5415, 10, -4 }, { 6538, 10, -4 }, { 13235, 10, -4 }, { -13913, 10, -4 }, { -34793, 10, -4 }, { 11197, 10, -4 }, { -2707, 10, -3 }, { -37531, 10, -4 }, { 13321, 10, -4 }, { 23626, 10, -4 }, { 238, 10, -2 }, { 34104, 10, -4 }, { 34191, 10, -4 }, { -10485, 10, -4 }, { 5543, 10, -4 }, { 11606, 10, -4 }, { -4923, 10, -4 }, { 14417, 10, -4 }, { -216, 10, -3 }, { -6109, 10, -4 }, { -43226, 10, -4 }, { 3471, 10, -4 }, { 20353, 10, -4 }, { -29087, 10, -4 }, { -47787, 10, -4 }, { 5397, 10, -4 }, { 23659, 10, -4 }, { -27291, 10, -4 }, { 23886, 10, -4 }, { 42186, 10, -4 }, { 42352, 10, -4 } }, z { { -5366, 10, -4 }, { 6774, 10, -4 }, { 6865, 10, -4 }, { 1144, 10, -4 }, { 10047, 10, -4 }, { 641, 10, -3 }, { -2109, 10, -4 }, { -1389, 10, -4 }, { 674, 10, -4 }, { 4858, 10, -4 }, { 4649, 10, -4 }, { 1677, 10, -4 }, { 516, 10, -4 }, { -6485, 10, -4 }, { -1643, 10, -4 }, { -10484, 10, -4 }, { -8788, 10, -4 }, { -6252, 10, -4 }, { 9018, 10, -4 }, { -8599, 10, -4 }, { 8405, 10, -4 }, { -9212, 10, -4 }, { -71, 10, -3 }, { 14665, 10, -4 }, { 17833, 10, -4 }, { -6496, 10, -4 }, { -9856, 10, -4 }, { 9313, 10, -4 }, { 6181, 10, -4 }, { -8926, 10, -4 }, { -29, 10, -4 }, { -18201, 10, -4 }, { -14772, 10, -4 }, { -12619, 10, -4 }, { -8031, 10, -4 }, { 16299, 10, -4 }, { -15353, 10, -4 }, { 8526, 10, -4 }, { 15048, 10, -4 }, { -16321, 10, -4 }, { -1186, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.09.13" }, value sval "0343186B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 802365, 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 { 30468, 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 { "10165383 225 18271253733341950201", "10411042 1 17834395996315888538", "10493431 412 18411423869085749977", "10670039 82 18336542815825199052", "10871710 139 18335422408353249135", "10967382 1 17261018928047396235", "11101153 10 17976263753403733972", "12390115 104 18271254841063463832", "12553582 1 18194105542143388883", "12788726 201 18336255864079832450", "12954195 1 18271527584687860678", "13140716 1 17978210979405177531", "13540713 5 18263346037077662082", "13583140 156 16591387849117070163", "138480 1 16899332340180138371", "14251764 75 18125168129829001144", "14508225 48 18052811730799657949", "1454969 45 18410294693031360009", "14713325 29 18336552710760293522", "14790565 3 17981897341192684464", "15230672 131 18265340517633609670", "15289351 153 17828774173550437588", "15463212 79 18261106370609228872", "15842332 3 17969200322981013514", "16087824 20 18410854392042665479", "16126227 98 18341621403493206704", "16945 1 18268411577267130219", "18785283 64 17761212116187252827", "19427546 20 18338237175833176292", "19591789 44 18196932167705746971", "20101258 96 18119541082830929024", "20871999 31 18341894130090253900", "21033650 10 18263386792696910948", "21120745 212 18121791778991285485", "21236236 1 18340770433417088664", "22122407 14 15430027799563744398", "2255824 54 17550099260941303795", "22907989 373 18263904657439584159", "23227448 37 18410859871466341764", "23557571 272 18130797797541379316", "23559900 14 18053659459250892688", "238 59 16963190944934985621", "25147074 1 18187351135271918850", "2748010 2 18124874564961905003", "283562 15 18265326377493384762", "350125 39 18411699898434183129", "3610482 184 17969244355407738452", "3729539 64 17549850801331264870", "394222 165 17899694561843926216", "458136 41 17982173323137896817", "5171179 24 17914048957018170728", "5252454 2 18339920411854985240", "5283173 99 18341614876023397400", "59554788 170 17982164827386519578", "59755656 520 17916043299153534736", "6034566 193 18335134233628977453", "6327066 14 18262514788764445860", "633830 44 17485086298006101405", "6669772 16 18128544764797968990", "7808743 9 18409448077240684704", "81228 2 18266726069096696379" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 46255, 10, -2 }, { 1093, 10, -2 }, { 491, 10, -2 }, { 1, 10, 0 }, { 2862, 10, -2 }, { 123, 10, -2 }, { 3, 10, -2 }, { -854, 10, -2 }, { 259, 10, -2 }, { -734, 10, -2 }, { 89, 10, -2 }, { -1, 10, -2 }, { -15, 10, -2 }, { -131, 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 { 981307, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2634, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.09.13" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 13, 14, 2, 15, 10, 7, 12, 8, 3, 5, 4, 6, 9, 11 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.23", "10 0.05", "11 0.62", "13 0.12", "14 -0.15", "15 -0.15", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.53", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "3 -0.57", "30 0.15", "31 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.45", "39 0.15", "4 -0.29", "40 0.15", "41 0.15", "5 0.14", "6 -0.12", "8 0.12", "9 0.03" } }, { 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 { 5, 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 { "6", "1 1 hydrophobe", "1 2 donor", "1 3 acceptor", "6 13 19 20 21 22 23 rings", "6 4 6 8 9 10 11 rings", "6 8 9 14 15 17 18 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 3 } } }