PC-Compounds ::= { { id { id cid 54788888 }, 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 }, element { br, o, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 20, 22, 22, 22, 23, 23, 24, 24, 24, 25, 25 }, aid2 { 21, 9, 22, 15, 24, 11, 20, 7, 11, 31, 16, 33, 9, 11, 12, 14, 13, 16, 17, 18, 26, 15, 27, 19, 28, 20, 29, 21, 30, 19, 32, 34, 21, 23, 35, 36, 25, 37, 38, 39, 40, 41, 42 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single } }, stereo { planar { left 10, ltop 13, lbottom 17, right 16, rtop 7, rbottom 29, 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 }, conformers { { x { { 53488, 10, -4 }, { -31719, 10, -4 }, { 49305, 10, -4 }, { -17735, 10, -4 }, { 6302, 10, -3 }, { -12922, 10, -4 }, { 631, 10, -4 }, { -35883, 10, -4 }, { -40452, 10, -4 }, { 22515, 10, -4 }, { -21359, 10, -4 }, { -4498, 10, -3 }, { 29412, 10, -4 }, { -5412, 10, -3 }, { 42748, 10, -4 }, { 9154, 10, -4 }, { 30148, 10, -4 }, { -58649, 10, -4 }, { -63219, 10, -4 }, { 50817, 10, -4 }, { 435, 10, -2 }, { -33183, 10, -4 }, { -19898, 10, -4 }, { 53013, 10, -4 }, { -13634, 10, -4 }, { -41623, 10, -4 }, { 23862, 10, -4 }, { -5783, 10, -3 }, { 4051, 10, -4 }, { 24736, 10, -4 }, { -15796, 10, -4 }, { -65733, 10, -4 }, { 3924, 10, -4 }, { -7386, 10, -3 }, { -37177, 10, -4 }, { -40206, 10, -4 }, { -15117, 10, -4 }, { 5973, 10, -3 }, { 44208, 10, -4 }, { 58367, 10, -4 }, { -397, 10, -3 }, { -17963, 10, -4 } }, y { { -29591, 10, -4 }, { -11425, 10, -4 }, { 23765, 10, -4 }, { 18677, 10, -4 }, { -237, 10, -4 }, { 6209, 10, -4 }, { 8114, 10, -4 }, { 9708, 10, -4 }, { -1867, 10, -4 }, { -1821, 10, -4 }, { 11943, 10, -4 }, { 19382, 10, -4 }, { 10962, 10, -4 }, { -3768, 10, -4 }, { 11643, 10, -4 }, { -2285, 10, -4 }, { -14113, 10, -4 }, { 17483, 10, -4 }, { 5907, 10, -4 }, { -857, 10, -4 }, { -13933, 10, -4 }, { -24473, 10, -4 }, { -31276, 10, -4 }, { 27547, 10, -4 }, { -35694, 10, -4 }, { 28496, 10, -4 }, { 20226, 10, -4 }, { -12687, 10, -4 }, { -11873, 10, -4 }, { -23539, 10, -4 }, { 997, 10, -4 }, { 25024, 10, -4 }, { 1767, 10, -3 }, { 444, 10, -3 }, { -23935, 10, -4 }, { -30194, 10, -4 }, { -32681, 10, -4 }, { 20177, 10, -4 }, { 29018, 10, -4 }, { 37071, 10, -4 }, { -40553, 10, -4 }, { -34534, 10, -4 } }, z { { 3739, 10, -4 }, { -8479, 10, -4 }, { 608, 10, -4 }, { 13949, 10, -4 }, { 3198, 10, -4 }, { -4973, 10, -4 }, { -3468, 10, -4 }, { 2079, 10, -4 }, { -422, 10, -3 }, { -788, 10, -4 }, { 4334, 10, -4 }, { 6343, 10, -4 }, { -749, 10, -4 }, { -6254, 10, -4 }, { 55, 10, -3 }, { -2094, 10, -4 }, { 601, 10, -4 }, { 4307, 10, -4 }, { -1991, 10, -4 }, { 1996, 10, -4 }, { 1926, 10, -4 }, { -2914, 10, -4 }, { -3074, 10, -4 }, { -12512, 10, -4 }, { 7887, 10, -4 }, { 11223, 10, -4 }, { -1743, 10, -4 }, { -11229, 10, -4 }, { -2125, 10, -4 }, { 546, 10, -4 }, { -13185, 10, -4 }, { 7611, 10, -4 }, { -3854, 10, -4 }, { -3597, 10, -4 }, { 7298, 10, -4 }, { -908, 10, -3 }, { -12732, 10, -4 }, { -17051, 10, -4 }, { -18865, 10, -4 }, { -11929, 10, -4 }, { 7101, 10, -4 }, { 1776, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "0344031800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 774816, 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 { 52274, 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 { "10366900 7 17275106141277841489", "10595046 47 18412544331484757517", "10906281 52 17988097642212481301", "12107183 9 17693098465894515496", "12236239 1 18411136926968910949", "12788726 201 17703515406675821561", "13167823 11 18410008819200756938", "13533116 47 18412261710199775632", "13631057 29 18123189279512929702", "14341114 176 18342177722369634510", "14790565 3 18338800001264032001", "14840074 17 17821449045335199511", "15001296 14 18260261945479143650", "15196674 1 18410572911668648759", "15250474 111 18340756122454943430", "17844677 252 18336549296387958684", "17857418 61 18342452625835385762", "20028762 73 18198900323447684838", "20511986 3 18335971047634149133", "23522609 53 18058474091430411769", "23559900 14 18272079526302590048", "249057 3 18410575042468124326", "3004659 81 18342739572927563538", "34797466 226 17203336662247399220", "3633792 109 18334842902218826205", "4073 2 18334577997041508586", "5104073 3 18413670214222040826", "59755656 520 18334572438942559119", "7226269 152 17988361482216972809" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48699, 10, -2 }, { 1678, 10, -2 }, { 363, 10, -2 }, { 87, 10, -2 }, { 239, 10, -2 }, { 244, 10, -2 }, { -2, 10, -2 }, { -454, 10, -2 }, { 25, 10, -2 }, { 182, 10, -2 }, { -15, 10, -2 }, { -15, 10, -2 }, { -18, 10, -2 }, { -188, 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 { 1012396, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2807, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 26, 60, 39, 55, 63, 66, 76, 59, 51, 45, 75, 52, 64, 41, 54, 23, 73, 27, 69, 62, 24, 53, 58, 11, 72, 22, 49, 42, 28, 38, 68, 20, 61, 65, 19, 46, 31, 43, 50, 77, 30, 78, 40, 17, 79, 36, 70, 48, 47, 12, 71, 10, 25, 57, 6, 21, 56, 2, 13, 67, 5, 74, 44, 7, 80, 29, 16, 9, 81, 3, 14, 37, 32, 15, 4, 8, 34, 18, 82, 33, 35 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.11", "11 0.54", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.09", "16 -0.05", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.36", "20 0.54", "21 0.12", "22 0.42", "23 -0.29", "24 0.28", "25 -0.3", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.37", "32 0.15", "33 0.4", "34 0.15", "37 0.15", "4 -0.57", "41 0.15", "42 0.15", "5 -0.57", "6 -0.41", "7 -0.52", "8 0.09", "9 0.08" } }, { 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 { 8, 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 hydrophobe", "1 2 acceptor", "1 25 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 donor", "1 7 donor", "6 10 13 15 17 20 21 rings", "6 8 9 12 14 18 19 rings" } } }, count { heavy-atom 25, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 8 } } }