PC-Compounds ::= { { id { id cid 53029064 }, 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, 52, 53, 54, 55, 56, 57 }, element { o, o, o, n, n, n, c, c, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 8, 9, 9, 9, 11, 12, 13, 13, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 28, 28, 28, 29, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 10, 15, 27, 32, 7, 9, 10, 11, 12, 15, 17, 41, 12, 14, 10, 11, 33, 34, 15, 35, 36, 13, 16, 21, 22, 18, 37, 19, 38, 20, 39, 40, 19, 42, 43, 25, 26, 23, 44, 24, 45, 27, 46, 27, 47, 29, 48, 30, 49, 29, 30, 31, 50, 51, 52, 53, 54, 55, 56, 57 }, order { double, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 11806, 10, -4 }, { -20031, 10, -4 }, { 8283, 10, -3 }, { -108, 10, -4 }, { 22218, 10, -4 }, { -32961, 10, -4 }, { -2095, 10, -4 }, { 18438, 10, -4 }, { -9724, 10, -4 }, { 991, 10, -3 }, { 27184, 10, -4 }, { 8446, 10, -4 }, { 41868, 10, -4 }, { -15253, 10, -4 }, { -21174, 10, -4 }, { 5396, 10, -4 }, { -45581, 10, -4 }, { -18024, 10, -4 }, { -7686, 10, -4 }, { -53315, 10, -4 }, { 4688, 10, -3 }, { 50623, 10, -4 }, { 60644, 10, -4 }, { 64387, 10, -4 }, { -59862, 10, -4 }, { -53977, 10, -4 }, { 69397, 10, -4 }, { -67733, 10, -4 }, { -67072, 10, -4 }, { -61187, 10, -4 }, { -7545, 10, -3 }, { 91205, 10, -4 }, { 12057, 10, -4 }, { 2427, 10, -3 }, { -4938, 10, -4 }, { -1309, 10, -3 }, { -23856, 10, -4 }, { 13435, 10, -4 }, { -51356, 10, -4 }, { -43717, 10, -4 }, { -32909, 10, -4 }, { -28273, 10, -4 }, { -9741, 10, -4 }, { 40354, 10, -4 }, { 46934, 10, -4 }, { 64491, 10, -4 }, { 70617, 10, -4 }, { -59413, 10, -4 }, { -48909, 10, -4 }, { -72115, 10, -4 }, { -61611, 10, -4 }, { -8394, 10, -3 }, { -79527, 10, -4 }, { -6898, 10, -3 }, { 90283, 10, -4 }, { 89435, 10, -4 }, { 101558, 10, -4 } }, y { { -26306, 10, -4 }, { -20601, 10, -4 }, { -5505, 10, -4 }, { -7283, 10, -4 }, { 13404, 10, -4 }, { -20968, 10, -4 }, { 6989, 10, -4 }, { -5875, 10, -4 }, { -153, 10, -2 }, { -14134, 10, -4 }, { 3452, 10, -4 }, { 16322, 10, -4 }, { 1091, 10, -4 }, { 11997, 10, -4 }, { -19368, 10, -4 }, { 30076, 10, -4 }, { -24352, 10, -4 }, { 25665, 10, -4 }, { 34727, 10, -4 }, { -12133, 10, -4 }, { -11883, 10, -4 }, { 1185, 10, -3 }, { -141, 10, -2 }, { 9634, 10, -4 }, { -4511, 10, -4 }, { -8421, 10, -4 }, { -334, 10, -3 }, { 10537, 10, -4 }, { 6823, 10, -4 }, { 2913, 10, -4 }, { 22654, 10, -4 }, { 5946, 10, -4 }, { -137, 10, -4 }, { -12509, 10, -4 }, { -24499, 10, -4 }, { -9796, 10, -4 }, { 5505, 10, -4 }, { 37356, 10, -4 }, { -30225, 10, -4 }, { -30834, 10, -4 }, { -19564, 10, -4 }, { 29164, 10, -4 }, { 45379, 10, -4 }, { -20513, 10, -4 }, { 22045, 10, -4 }, { -24233, 10, -4 }, { 18439, 10, -4 }, { -7307, 10, -4 }, { -14256, 10, -4 }, { 12691, 10, -4 }, { 5716, 10, -4 }, { 2433, 10, -3 }, { 2158, 10, -3 }, { 31479, 10, -4 }, { 12772, 10, -4 }, { 10977, 10, -4 }, { 2383, 10, -4 } }, z { { -977, 10, -4 }, { -8315, 10, -4 }, { -135, 10, -3 }, { 5294, 10, -4 }, { 3577, 10, -4 }, { 10994, 10, -4 }, { 4845, 10, -4 }, { -10948, 10, -4 }, { 12882, 10, -4 }, { -1682, 10, -4 }, { -3036, 10, -4 }, { 3374, 10, -4 }, { -2602, 10, -4 }, { 604, 10, -3 }, { 3853, 10, -4 }, { 2879, 10, -4 }, { 4812, 10, -4 }, { 5474, 10, -4 }, { 3824, 10, -4 }, { 773, 10, -4 }, { -366, 10, -3 }, { -1125, 10, -4 }, { -3239, 10, -4 }, { -703, 10, -4 }, { 10448, 10, -4 }, { -12656, 10, -4 }, { -176, 10, -3 }, { -6736, 10, -4 }, { 6694, 10, -4 }, { -1641, 10, -3 }, { -10745, 10, -4 }, { 181, 10, -4 }, { -17772, 10, -4 }, { -17398, 10, -4 }, { 16436, 10, -4 }, { 21738, 10, -4 }, { 7207, 10, -4 }, { 1895, 10, -4 }, { 12042, 10, -4 }, { -3829, 10, -4 }, { 21055, 10, -4 }, { 6302, 10, -4 }, { 3413, 10, -4 }, { -4559, 10, -4 }, { -353, 10, -4 }, { -401, 10, -3 }, { 447, 10, -4 }, { 20941, 10, -4 }, { -20296, 10, -4 }, { 14325, 10, -4 }, { -26902, 10, -4 }, { -4031, 10, -4 }, { -20855, 10, -4 }, { -10493, 10, -4 }, { -8335, 10, -4 }, { 9747, 10, -4 }, { 313, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2011.04.04" }, value sval "032928C800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1172724, 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 { 45686, 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 17822005394794324847", "10483366 6 18411132516142798145", "11135926 11 18410573964246658287", "11578080 2 13047099163955771462", "12104220 1 18131356280597457745", "12645989 146 18269554017715496183", "12788726 201 18336823100346772699", "12838862 33 18341319046959677610", "13811026 1 18411981377230710864", "13914758 101 17894347774611511506", "14068700 675 17489305313026482609", "14279260 333 18411980222348861943", "14294032 229 17823413799347312892", "14790565 3 17042609189342929080", "14931854 50 18337091399487692189", "15131766 46 15193282124286730672", "15183329 4 18187076265416884195", "15276724 80 18341611456221478086", "15890870 6 18334571293146107701", "16087824 20 18339364051173017761", "16992727 255 18187645761243733261", "19841028 212 17603861162589217570", "20737093 133 17548692337832567184", "21236236 1 18343026566367706584", "21279426 13 18409167731702729031", "21792961 116 18187083966620462731", "23559900 14 18341327907314121073", "3004659 81 18113898303880322016", "3009799 131 18412263943176749954", "335352 9 18411136952854428045", "4098825 35 17604150427849884932", "4144715 1 17972603456986230227", "484989 97 18409731793900322936", "504579 68 18188506748026077684", "57527295 17 18114168762293104827", "59567204 34 18409730647354850061", "59755656 215 18409448050969500151", "6009941 240 17894633668809214459", "7226269 152 18334013891636110139" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62599, 10, -2 }, { 2241, 10, -2 }, { 308, 10, -2 }, { 106, 10, -2 }, { 1677, 10, -2 }, { 117, 10, -2 }, { -14, 10, -2 }, { 128, 10, -2 }, { -47, 10, -1 }, { -262, 10, -2 }, { 44, 10, -2 }, { -162, 10, -2 }, { -1, 10, -1 }, { 116, 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 { 1358162, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3388, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 60, 69, 40, 27, 70, 36, 23, 80, 76, 4, 71, 28, 73, 43, 39, 3, 74, 5, 50, 62, 22, 63, 46, 59, 6, 11, 79, 2, 53, 8, 75, 48, 78, 81, 51, 14, 77, 18, 61, 25, 10, 35, 65, 42, 64, 12, 47, 56, 13, 67, 44, 58, 54, 32, 21, 45, 29, 82, 19, 7, 33, 83, 57, 68, 66, 30, 31, 55, 34, 52, 15, 26, 37, 16, 38, 41, 9, 72, 17, 24, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "45", "1 -0.57", "10 0.57", "11 0.3", "12 0.18", "13 0.09", "14 -0.15", "15 0.57", "16 -0.15", "17 0.44", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.14", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "27 0.08", "28 -0.14", "29 -0.15", "3 -0.36", "30 -0.15", "31 0.14", "32 0.28", "37 0.15", "38 0.15", "4 -0.48", "41 0.37", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.63", "50 0.15", "51 0.15", "6 -0.73", "7 0.12", "8 0.12", "9 0.36" } }, { 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 { 74, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 5 acceptor", "1 6 donor", "6 13 21 22 23 24 27 rings", "6 20 25 26 28 29 30 rings", "6 7 12 14 16 18 19 rings", "7 4 5 7 8 10 11 12 rings" } } }, count { heavy-atom 32, 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 6 } } }