PC-Compounds ::= { { id { id cid 6443049 }, 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, 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, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 21, 51, 3, 5, 8, 9, 4, 22, 23, 6, 24, 25, 7, 10, 7, 26, 27, 11, 28, 29, 30, 31, 32, 33, 12, 34, 35, 36, 37, 13, 38, 14, 15, 39, 40, 41, 16, 42, 17, 43, 18, 44, 19, 20, 45, 46, 47, 21, 48, 49, 50 }, order { single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 5, lbottom 34, right 12, rtop 38, rbottom 13, parity opposite, type planar }, planar { left 13, ltop 12, lbottom 14, right 15, rtop 42, rbottom 16, parity opposite, type planar }, planar { left 16, ltop 15, lbottom 43, right 17, rtop 18, rbottom 44, parity same, type planar }, planar { left 18, ltop 17, lbottom 19, right 20, rtop 21, rbottom 48, parity same, 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 { { 79411, 10, -4 }, { -42577, 10, -4 }, { -54816, 10, -4 }, { -51079, 10, -4 }, { -30206, 10, -4 }, { -40807, 10, -4 }, { -29642, 10, -4 }, { -39242, 10, -4 }, { -47109, 10, -4 }, { -19111, 10, -4 }, { -18219, 10, -4 }, { -6274, 10, -4 }, { 5488, 10, -4 }, { 3013, 10, -4 }, { 17693, 10, -4 }, { 30595, 10, -4 }, { 42175, 10, -4 }, { 43796, 10, -4 }, { 31311, 10, -4 }, { 56281, 10, -4 }, { 69318, 10, -4 }, { -59261, 10, -4 }, { -6266, 10, -3 }, { -59997, 10, -4 }, { -4711, 10, -3 }, { -45876, 10, -4 }, { -36575, 10, -4 }, { -35636, 10, -4 }, { -31451, 10, -4 }, { -48048, 10, -4 }, { -56769, 10, -4 }, { -4007, 10, -3 }, { -48265, 10, -4 }, { -21597, 10, -4 }, { -11593, 10, -4 }, { -12442, 10, -4 }, { -22139, 10, -4 }, { -4136, 10, -4 }, { 12138, 10, -4 }, { -2066, 10, -4 }, { -32, 10, -2 }, { 16096, 10, -4 }, { 31022, 10, -4 }, { 51092, 10, -4 }, { 25248, 10, -4 }, { 34461, 10, -4 }, { 26342, 10, -4 }, { 57162, 10, -4 }, { 7201, 10, -3 }, { 693, 10, -2 }, { 87823, 10, -4 } }, y { { -12123, 10, -4 }, { 5408, 10, -4 }, { -4061, 10, -4 }, { -18621, 10, -4 }, { -181, 10, -4 }, { -22934, 10, -4 }, { -12963, 10, -4 }, { 7202, 10, -4 }, { 19073, 10, -4 }, { 9078, 10, -4 }, { -19077, 10, -4 }, { 5489, 10, -4 }, { 14147, 10, -4 }, { 2859, 10, -3 }, { 8715, 10, -4 }, { 15306, 10, -4 }, { 8838, 10, -4 }, { -5318, 10, -4 }, { -13657, 10, -4 }, { -10101, 10, -4 }, { -2812, 10, -4 }, { -3035, 10, -4 }, { -1237, 10, -4 }, { -24942, 10, -4 }, { -20138, 10, -4 }, { -24723, 10, -4 }, { -32535, 10, -4 }, { -2101, 10, -4 }, { 14769, 10, -4 }, { 10473, 10, -4 }, { 22064, 10, -4 }, { 27119, 10, -4 }, { 18664, 10, -4 }, { 19186, 10, -4 }, { -24715, 10, -4 }, { -11802, 10, -4 }, { -26094, 10, -4 }, { -4615, 10, -4 }, { 34533, 10, -4 }, { 29326, 10, -4 }, { 33432, 10, -4 }, { -1448, 10, -4 }, { 25865, 10, -4 }, { 14992, 10, -4 }, { -11035, 10, -4 }, { -23891, 10, -4 }, { -15401, 10, -4 }, { -2059, 10, -3 }, { 1396, 10, -4 }, { 5041, 10, -4 }, { -7253, 10, -4 } }, z { { 193, 10, -4 }, { 5075, 10, -4 }, { 372, 10, -3 }, { 585, 10, -3 }, { -2342, 10, -4 }, { -4507, 10, -4 }, { -6861, 10, -4 }, { 20064, 10, -4 }, { -627, 10, -4 }, { -3928, 10, -4 }, { -14643, 10, -4 }, { -2345, 10, -4 }, { -3749, 10, -4 }, { -7336, 10, -4 }, { -1762, 10, -4 }, { -2599, 10, -4 }, { -4, 10, -2 }, { 3064, 10, -4 }, { 4305, 10, -4 }, { 4912, 10, -4 }, { 3916, 10, -4 }, { -6279, 10, -4 }, { 10856, 10, -4 }, { 5024, 10, -4 }, { 15952, 10, -4 }, { -14078, 10, -4 }, { -1303, 10, -4 }, { 24584, 10, -4 }, { 2156, 10, -3 }, { 25712, 10, -4 }, { 3618, 10, -4 }, { 1759, 10, -4 }, { -11519, 10, -4 }, { -6944, 10, -4 }, { -8003, 10, -4 }, { -20397, 10, -4 }, { -22107, 10, -4 }, { 1081, 10, -4 }, { -8143, 10, -4 }, { -17018, 10, -4 }, { 283, 10, -4 }, { 474, 10, -4 }, { -5014, 10, -4 }, { -1169, 10, -4 }, { 13051, 10, -4 }, { 6925, 10, -4 }, { -5306, 10, -4 }, { 7747, 10, -4 }, { 1365, 10, -3 }, { -3671, 10, -4 }, { -1, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "0062502900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 763603, 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 { 30446, 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 { "10299344 5 18335425668966591302", "11036077 4 18272939327896123547", "11315181 36 18202283619304059241", "11524674 6 17132110238975588422", "12107183 9 18339086982284048929", "12236239 1 18412547638598870121", "12596602 18 18059856203072775432", "13167823 11 18409729599013259333", "13288520 33 18334294279790954909", "13533116 47 18192713577892007249", "13551218 46 18411702088777878639", "13583140 156 14620786119832419652", "14123256 34 18408889538366206930", "14251764 18 18271807955836870836", "14420673 8 18411140216481446903", "14849402 71 18129658751104355776", "15348495 7 17060048307300200698", "15537594 2 18261108539726332602", "15880784 105 18341613754329895896", "16110190 28 18342454880956973510", "17093844 174 18408598150035369081", "17492 89 18048316931940435459", "17780758 139 18202563973194117825", "17844677 252 18333736822663570093", "17857418 61 18408601478486972923", "1813 80 17603587434667397924", "19489759 90 16702300135629179849", "20281475 54 18335420217957306389", "21033648 29 15338855148215830945", "21267235 1 18335423478185266526", "21403212 168 18340211787553914617", "22950370 63 18334577957964783628", "23035841 295 18411980239882230378", "23402539 116 18334290959691635740", "235170 7 14707198890670422802", "23522609 53 18117870779289270100", "23559900 14 18266169725061900169", "2767999 5 11527945656232277010", "2838139 119 9511454525036134850", "3004659 81 17894346692395881764", "351380 3 18260263045391230002", "4214541 1 18410855464892965325", "4409770 3 18189888722110013189", "465052 167 18411704305333944286", "5104073 3 18200598110775546529", "5486654 36 18260837046163693891", "559249 180 18410291406927275695", "5924683 9 17202753947086129687", "59682541 52 11530750459298615240", "7226269 152 17418094278395990041", "999808 66 17822303408930716939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 4263, 10, -1 }, { 1693, 10, -2 }, { 245, 10, -2 }, { 106, 10, -2 }, { 2525, 10, -2 }, { 29, 10, -2 }, { 22, 10, -2 }, { -728, 10, -2 }, { 407, 10, -2 }, { -148, 10, -2 }, { -57, 10, -2 }, { -105, 10, -2 }, { -6, 10, -2 }, { -1, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 851865, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2517, 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 "2010.05.05" }, value ivec { 1, 12, 8, 10, 9, 7, 3, 11, 5, 6, 4, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.68", "10 -0.15", "11 0.14", "12 -0.15", "13 -0.14", "14 0.14", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.14", "19 0.14", "2 0.14", "20 -0.29", "21 0.42", "34 0.15", "38 0.15", "42 0.15", "43 0.15", "44 0.15", "48 0.15", "5 -0.14", "51 0.4", "6 0.14", "7 -0.28" } }, { 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 { "6", "1 1 acceptor", "1 1 donor", "1 14 hydrophobe", "1 19 hydrophobe", "3 2 8 9 hydrophobe", "6 2 3 4 5 6 7 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 4, bond-chiral-def 4, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }