PC-Compounds ::= { { id { id cid 70615313 }, 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 }, element { o, o, o, o, o, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 6, 6, 7, 8, 8, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 8, 12, 7, 20, 14, 27, 49, 27, 7, 10, 14, 9, 9, 11, 28, 11, 29, 30, 13, 17, 15, 31, 32, 16, 33, 34, 35, 19, 36, 21, 37, 19, 22, 23, 38, 27, 39, 40, 41, 42, 43, 24, 44, 25, 45, 26, 46, 26, 47, 48 }, order { single, single, single, single, double, single, single, double, double, single, single, single, double, single, single, double, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { planar { left 12, ltop 1, lbottom 13, right 17, rtop 21, rbottom 37, parity any, type planar }, planar { left 16, ltop 14, lbottom 36, right 19, rtop 18, rbottom 38, 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 }, conformers { { x { { 45727, 10, -4 }, { 2487, 10, -4 }, { -12389, 10, -4 }, { -12773, 10, -4 }, { -20881, 10, -4 }, { 5335, 10, -4 }, { 10516, 10, -4 }, { 32462, 10, -4 }, { 24078, 10, -4 }, { 13717, 10, -4 }, { 27281, 10, -4 }, { 48899, 10, -4 }, { 57066, 10, -4 }, { -8796, 10, -4 }, { 72017, 10, -4 }, { -18925, 10, -4 }, { 45071, 10, -4 }, { -42694, 10, -4 }, { -32032, 10, -4 }, { 1547, 10, -4 }, { 48205, 10, -4 }, { -39709, 10, -4 }, { -55769, 10, -4 }, { -49802, 10, -4 }, { -65861, 10, -4 }, { -62877, 10, -4 }, { -11902, 10, -4 }, { 28133, 10, -4 }, { 9809, 10, -4 }, { 3376, 10, -3 }, { 54492, 10, -4 }, { 54553, 10, -4 }, { 75149, 10, -4 }, { 74816, 10, -4 }, { 77635, 10, -4 }, { -15025, 10, -4 }, { 393, 10, -2 }, { -35461, 10, -4 }, { 9296, 10, -4 }, { 2667, 10, -4 }, { 55515, 10, -4 }, { 52292, 10, -4 }, { 39027, 10, -4 }, { -29726, 10, -4 }, { -58276, 10, -4 }, { -47493, 10, -4 }, { -76043, 10, -4 }, { -70738, 10, -4 }, { -21474, 10, -4 } }, y { { 8123, 10, -4 }, { -2172, 10, -4 }, { 31501, 10, -4 }, { -34403, 10, -4 }, { -15156, 10, -4 }, { 17214, 10, -4 }, { 5964, 10, -4 }, { 11115, 10, -4 }, { 2914, 10, -4 }, { 25414, 10, -4 }, { 22365, 10, -4 }, { -4102, 10, -4 }, { -13406, 10, -4 }, { 20577, 10, -4 }, { -11193, 10, -4 }, { 10643, 10, -4 }, { -7192, 10, -4 }, { 4434, 10, -4 }, { 13443, 10, -4 }, { -15807, 10, -4 }, { -19933, 10, -4 }, { -5773, 10, -4 }, { 6114, 10, -4 }, { -14303, 10, -4 }, { -2415, 10, -4 }, { -12624, 10, -4 }, { -21342, 10, -4 }, { -5755, 10, -4 }, { 342, 10, -2 }, { 28784, 10, -4 }, { -11675, 10, -4 }, { -23903, 10, -4 }, { -13209, 10, -4 }, { -892, 10, -4 }, { -17876, 10, -4 }, { 1405, 10, -4 }, { 22, 10, -4 }, { 2284, 10, -3 }, { -21562, 10, -4 }, { -16732, 10, -4 }, { -26275, 10, -4 }, { -176, 10, -2 }, { -25717, 10, -4 }, { -7342, 10, -4 }, { 14007, 10, -4 }, { -22226, 10, -4 }, { -111, 10, -3 }, { -19258, 10, -4 }, { -3827, 10, -3 } }, z { { 377, 10, -4 }, { -16862, 10, -4 }, { -8701, 10, -4 }, { -13018, 10, -4 }, { -22108, 10, -4 }, { -3027, 10, -4 }, { -9441, 10, -4 }, { -75, 10, -3 }, { -8303, 10, -4 }, { 4528, 10, -4 }, { 5666, 10, -4 }, { 599, 10, -3 }, { -2573, 10, -4 }, { -4081, 10, -4 }, { -776, 10, -4 }, { 852, 10, -4 }, { 18484, 10, -4 }, { 5055, 10, -4 }, { 333, 10, -4 }, { -12785, 10, -4 }, { 25637, 10, -4 }, { 14081, 10, -4 }, { 5, 10, -2 }, { 18551, 10, -4 }, { 4969, 10, -4 }, { 13994, 10, -4 }, { -16591, 10, -4 }, { -1346, 10, -3 }, { 9597, 10, -4 }, { 11572, 10, -4 }, { -131, 10, -2 }, { -724, 10, -4 }, { 952, 10, -3 }, { -3234, 10, -4 }, { -738, 10, -3 }, { 4943, 10, -4 }, { 24225, 10, -4 }, { -393, 10, -3 }, { -17953, 10, -4 }, { -1915, 10, -4 }, { 20588, 10, -4 }, { 35526, 10, -4 }, { 27071, 10, -4 }, { 18054, 10, -4 }, { -6545, 10, -4 }, { 25613, 10, -4 }, { 1422, 10, -4 }, { 17481, 10, -4 }, { -15381, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "0435811100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 824187, 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 { 5081, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10692045 39 15984832480483470454", "11578080 2 16987140846639972472", "117089 54 18048037364114717594", "11796584 16 18041841692910188248", "12035758 1 17989492900903459814", "12422481 6 18202846552019751487", "12633257 1 17846213401293387848", "12838863 1 18342453786231657463", "13140716 1 18129939121408709868", "13540713 5 17772180075102295492", "13692114 37 16988271088764429087", "13947920 24 10879721940136796875", "14767858 380 11025515029984728182", "14866123 147 18272082816448609670", "15210252 30 9943526284587171763", "15295992 7 16200137838116998480", "15475509 35 18113890551369544448", "15537594 2 18334287657326249330", "16728300 4 17971457521015065483", "17959699 21 11743830374683887176", "18769570 83 13039182581103421634", "20028762 73 17918273177586296215", "20261772 1 18343020012326668980", "21304304 249 18411705395965798823", "21641784 216 7853584546787419235", "22182313 1 18057328279579690772", "23559900 14 17749677401519712681", "2838139 119 13038897807370204122", "3004659 81 17312824896095504192", "3117164 225 18271525415402672930", "392239 28 17346324834151404241", "4340502 62 17131839767794493629", "465052 167 18409455799211957732", "5104073 3 17774150357316137586", "56633871 153 18201997699189470478", "9896288 288 17910389486305305144" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5263, 10, -1 }, { 1578, 10, -2 }, { 296, 10, -2 }, { 186, 10, -2 }, { 1, 10, -2 }, { 28, 10, -2 }, { 11, 10, -2 }, { -815, 10, -2 }, { 803, 10, -2 }, { 25, 10, -2 }, { -4, 10, -1 }, { 11, 10, -2 }, { -158, 10, -2 }, { -3, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1107187, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2953, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 24, 14, 62, 20, 34, 51, 41, 43, 31, 57, 18, 56, 54, 27, 37, 55, 50, 23, 44, 3, 47, 12, 30, 15, 65, 21, 53, 28, 22, 33, 66, 70, 68, 25, 46, 52, 59, 7, 60, 35, 61, 26, 32, 29, 48, 64, 40, 16, 58, 67, 8, 63, 36, 69, 10, 11, 6, 39, 17, 5, 49, 13, 2, 45, 38, 4, 19, 42, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.16", "10 -0.15", "11 -0.15", "12 -0.06", "13 0.14", "14 0.47", "16 -0.14", "17 -0.29", "18 0.03", "19 -0.18", "2 -0.36", "20 0.34", "21 0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.66", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "36 0.15", "37 0.15", "38 0.15", "4 -0.65", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.5", "5 -0.57", "6 0.09", "7 0.08", "8 0.08", "9 -0.15" } }, { 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 { 9, 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 { "10", "1 1 acceptor", "1 15 hydrophobe", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "3 4 5 27 anion", "6 18 22 23 24 25 26 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers 1 } } }