PC-Compounds ::= { { id { id cid 29924578 }, 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 }, element { s, s, o, o, o, o, o, o, o, n, n, n, n, n, 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, 1, 1, 1, 2, 2, 2, 3, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21, 21, 23, 23, 23, 24, 25, 26, 27, 27, 27, 28, 28, 28 }, aid2 { 4, 5, 10, 15, 3, 6, 16, 21, 20, 24, 27, 25, 28, 20, 29, 15, 19, 20, 22, 33, 22, 24, 22, 25, 16, 17, 18, 30, 19, 31, 32, 23, 34, 35, 36, 37, 38, 26, 26, 39, 40, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 16, bottom 6, below -1, parity counterclockwise, type tetrahedral } }, 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 }, conformers { { x { { -26922, 10, -4 }, { -28347, 10, -4 }, { -133, 10, -2 }, { -26235, 10, -4 }, { -35242, 10, -4 }, { -36777, 10, -4 }, { -16, 10, -2 }, { 38416, 10, -4 }, { 5521, 10, -3 }, { -10985, 10, -4 }, { -34971, 10, -4 }, { 1118, 10, -3 }, { 2477, 10, -3 }, { 33315, 10, -4 }, { -31868, 10, -4 }, { -32559, 10, -4 }, { -36699, 10, -4 }, { -39977, 10, -4 }, { -38955, 10, -4 }, { -237, 10, -4 }, { -736, 10, -3 }, { 23711, 10, -4 }, { 6631, 10, -4 }, { 36856, 10, -4 }, { 45139, 10, -4 }, { 47511, 10, -4 }, { 27098, 10, -4 }, { 52199, 10, -4 }, { -9386, 10, -4 }, { -37395, 10, -4 }, { -43215, 10, -4 }, { -4139, 10, -3 }, { 10701, 10, -4 }, { -6888, 10, -4 }, { -13227, 10, -4 }, { 6425, 10, -4 }, { 12838, 10, -4 }, { 11369, 10, -4 }, { 57107, 10, -4 }, { 29916, 10, -4 }, { 24112, 10, -4 }, { 18747, 10, -4 }, { 61167, 10, -4 }, { 44176, 10, -4 }, { 496, 10, -2 } }, y { { -5471, 10, -4 }, { 20834, 10, -4 }, { 20414, 10, -4 }, { -18877, 10, -4 }, { 4622, 10, -4 }, { 30049, 10, -4 }, { -16817, 10, -4 }, { -27128, 10, -4 }, { 14577, 10, -4 }, { 7, 10, -2 }, { -19325, 10, -4 }, { 2074, 10, -4 }, { -12707, 10, -4 }, { 8486, 10, -4 }, { -6604, 10, -4 }, { 412, 10, -3 }, { 1626, 10, -4 }, { -1133, 10, -3 }, { -21363, 10, -4 }, { -5751, 10, -4 }, { 33107, 10, -4 }, { -859, 10, -4 }, { 31088, 10, -4 }, { -15187, 10, -4 }, { 5355, 10, -4 }, { -6444, 10, -4 }, { -35745, 10, -4 }, { 26556, 10, -4 }, { 10254, 10, -4 }, { 9597, 10, -4 }, { -13512, 10, -4 }, { -31639, 10, -4 }, { 11085, 10, -4 }, { 38803, 10, -4 }, { 38757, 10, -4 }, { 25013, 10, -4 }, { 2576, 10, -3 }, { 40686, 10, -4 }, { -8694, 10, -4 }, { -44766, 10, -4 }, { -3875, 10, -3 }, { -31029, 10, -4 }, { 32822, 10, -4 }, { 32126, 10, -4 }, { 24418, 10, -4 } }, z { { -1951, 10, -3 }, { 1012, 10, -4 }, { 6841, 10, -4 }, { -25212, 10, -4 }, { -25951, 10, -4 }, { 9398, 10, -4 }, { -6003, 10, -4 }, { 13164, 10, -4 }, { -1858, 10, -4 }, { -18051, 10, -4 }, { 509, 10, -4 }, { -11002, 10, -4 }, { 1175, 10, -4 }, { -6482, 10, -4 }, { -2853, 10, -4 }, { 5896, 10, -4 }, { 18933, 10, -4 }, { 2277, 10, -3 }, { 13266, 10, -4 }, { -11076, 10, -4 }, { 9161, 10, -4 }, { -5139, 10, -4 }, { 14578, 10, -4 }, { 6636, 10, -4 }, { -787, 10, -4 }, { 5964, 10, -4 }, { 13542, 10, -4 }, { -8924, 10, -4 }, { -21486, 10, -4 }, { 26285, 10, -4 }, { 32882, 10, -4 }, { 15754, 10, -4 }, { -15678, 10, -4 }, { -196, 10, -4 }, { 16498, 10, -4 }, { 23685, 10, -4 }, { 7323, 10, -4 }, { 16828, 10, -4 }, { 10447, 10, -4 }, { 19052, 10, -4 }, { 3443, 10, -4 }, { 18831, 10, -4 }, { -8902, 10, -4 }, { -3968, 10, -4 }, { -19346, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "01C89CE200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "2.1.0", software "Szybki TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 565411, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 45741, 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 { "10906281 52 17915195533203790969", "11370993 144 17969503710448324959", "11552529 35 18334295400630388915", "11595378 159 18201721743213748562", "12107183 9 17831298298634834866", "12596602 18 18270410497780109978", "12892183 10 18260841396469854674", "13583140 156 18334573525279004868", "13726171 33 17916608478380365912", "14787075 74 18265625453599170984", "14950920 106 18260830354367581946", "17780758 139 18117833305329899314", "21864079 5 18343304725961766204", "23559900 14 16806159948460813886", "23598288 3 18272089361962203749", "392239 28 18338242694707805456", "5104073 3 17749380460729116648", "9981440 41 17770777914920559417" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 51794, 10, -2 }, { 1101, 10, -2 }, { 382, 10, -2 }, { 213, 10, -2 }, { 997, 10, -2 }, { 98, 10, -2 }, { -75, 10, -2 }, { -18, 10, -2 }, { 169, 10, -2 }, { 133, 10, -2 }, { 2, 10, 0 }, { -266, 10, -2 }, { -55, 10, -2 }, { -161, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1053775, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fval { 3017, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 51, 91, 49, 44, 18, 6, 81, 106, 22, 97, 59, 27, 3, 43, 104, 73, 121, 54, 34, 21, 83, 36, 45, 90, 42, 7, 79, 71, 98, 63, 53, 25, 61, 60, 52, 105, 110, 100, 64, 89, 101, 14, 62, 94, 38, 47, 74, 96, 35, 20, 32, 9, 50, 23, 67, 65, 68, 28, 17, 116, 119, 72, 93, 77, 85, 117, 99, 24, 78, 15, 70, 76, 112, 10, 39, 31, 102, 30, 86, 118, 26, 12, 66, 40, 41, 46, 109, 58, 108, 11, 56, 95, 29, 114, 115, 113, 107, 8, 69, 57, 4, 37, 80, 19, 16, 2, 82, 84, 87, 48, 5, 92, 33, 13, 75, 103, 111, 55, 120, 88 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "33", "1 1.45", "10 -0.79", "11 -0.62", "12 -0.55", "13 -0.62", "14 -0.62", "15 0.3", "16 0.06", "17 -0.15", "18 -0.15", "19 0.16", "2 0.49", "20 0.87", "21 0.28", "22 0.74", "24 0.39", "25 0.39", "26 -0.15", "27 0.28", "28 0.28", "29 0.42", "3 -0.33", "30 0.15", "31 0.15", "32 0.15", "33 0.37", "39 0.15", "4 -0.65", "5 -0.65", "6 -0.5", "7 -0.57", "8 -0.36", "9 -0.36" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "2.3.0", software "OEChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value fval { 1, 10, 1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value slist { "9", "1 10 donor", "1 11 acceptor", "1 12 donor", "1 4 acceptor", "1 5 acceptor", "1 7 acceptor", "1 9 acceptor", "6 11 15 16 17 18 19 rings", "6 13 14 22 24 25 26 rings" } } }, count { heavy-atom 28, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }