PC-Compounds ::= { { id { id cid 70580153 }, 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 }, element { s, o, o, o, o, n, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 12, 12, 13, 13, 13, 14, 14, 14 }, aid2 { 7, 8, 11, 12, 27, 15, 28, 15, 7, 9, 11, 10, 16, 9, 13, 14, 15, 17, 11, 12, 18, 19, 20, 21, 22, 23, 24, 25, 26 }, order { single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 1, top 6, bottom 10, below 16, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 6, top 8, bottom 15, below 17, parity clockwise, type tetrahedral }, tetrahedral { center 10, above 7, top 11, bottom 12, below 18, parity clockwise, 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 }, conformers { { x { { -3666, 10, -4 }, { -9014, 10, -4 }, { -38453, 10, -4 }, { 15446, 10, -4 }, { 30083, 10, -4 }, { -722, 10, -4 }, { -992, 10, -3 }, { 11129, 10, -4 }, { 12621, 10, -4 }, { -21037, 10, -4 }, { -9896, 10, -4 }, { -28709, 10, -4 }, { 23368, 10, -4 }, { 8309, 10, -4 }, { 20462, 10, -4 }, { -11036, 10, -4 }, { 17556, 10, -4 }, { -27905, 10, -4 }, { -34034, 10, -4 }, { -22366, 10, -4 }, { 22065, 10, -4 }, { 2539, 10, -3 }, { 32351, 10, -4 }, { 6034, 10, -4 }, { 17034, 10, -4 }, { -44, 10, -4 }, { -43354, 10, -4 }, { 20453, 10, -4 } }, y { { 21839, 10, -4 }, { -1935, 10, -3 }, { -3283, 10, -4 }, { -2285, 10, -3 }, { -9718, 10, -4 }, { -395, 10, -3 }, { 6821, 10, -4 }, { 13176, 10, -4 }, { 39, 10, -3 }, { -781, 10, -4 }, { -10347, 10, -4 }, { 5839, 10, -4 }, { 22256, 10, -4 }, { 10899, 10, -4 }, { -10941, 10, -4 }, { 7758, 10, -4 }, { 2764, 10, -4 }, { -5652, 10, -4 }, { 14668, 10, -4 }, { 8785, 10, -4 }, { 31745, 10, -4 }, { 2459, 10, -3 }, { 1747, 10, -3 }, { 20325, 10, -4 }, { 664, 10, -3 }, { 4075, 10, -4 }, { 1283, 10, -4 }, { -30413, 10, -4 } }, z { { -5105, 10, -4 }, { 6125, 10, -4 }, { 9682, 10, -4 }, { -4387, 10, -4 }, { 7141, 10, -4 }, { -9807, 10, -4 }, { -13798, 10, -4 }, { 2281, 10, -4 }, { -6143, 10, -4 }, { -6432, 10, -4 }, { -192, 10, -3 }, { 4783, 10, -4 }, { 694, 10, -4 }, { 17178, 10, -4 }, { -293, 10, -4 }, { -24634, 10, -4 }, { -15677, 10, -4 }, { -13506, 10, -4 }, { 1101, 10, -4 }, { 13185, 10, -4 }, { 603, 10, -3 }, { -9825, 10, -4 }, { 4747, 10, -4 }, { 22304, 10, -4 }, { 2225, 10, -3 }, { 18939, 10, -4 }, { 16732, 10, -4 }, { -652, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0434F7B900000001" }, { 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 { 490493, 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 { 49714, 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 { "11086676 242 18200044932004546681", "12251169 10 18343866602162943679", "12382932 28 18190455150374247553", "12423570 1 14541772925100986860", "12524768 44 18334847359534957901", "12716301 132 17753023034940341313", "13380535 21 18263933309250837204", "15775835 57 17631460119140904009", "16945 1 18341045220691889414", "17844478 74 18187646864590891773", "20379382 53 18412262848007607900", "20511035 2 18199467838517818302", "21061003 4 18269824333833888738", "21501502 16 18268424809839543615", "2334 1 18122054566517682150", "23526113 38 17901644004407514775", "241688 4 17621037564895058994", "2748010 2 18265607878445140398", "276578 36 18199760304458634377", "5084963 1 18199163188098168445", "528886 8 18266456697121878908", "568465 68 18336839601674778123" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 28408, 10, -2 }, { 402, 10, -2 }, { 23, 10, -1 }, { 12, 10, -1 }, { 206, 10, -2 }, { 3, 10, -2 }, { -19, 10, -2 }, { -3, 10, -1 }, { -12, 10, -1 }, { -128, 10, -2 }, { 3, 10, -2 }, { 19, 10, -2 }, { 22, 10, -2 }, { 23, 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 { 582133, 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 { 1668, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 5, 7, 2, 4, 6, 3 } } } } }, 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 { "15", "1 -0.45", "10 0.05", "11 0.58", "12 0.28", "15 0.66", "2 -0.57", "27 0.4", "28 0.5", "3 -0.68", "4 -0.65", "5 -0.57", "6 -0.59", "7 0.44", "8 0.23", "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 { 28, 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 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 4 5 15 anion", "3 8 13 14 hydrophobe", "4 6 7 10 11 rings", "7 1 6 7 8 9 10 11 rings" } } }, count { heavy-atom 15, atom-chiral 3, atom-chiral-def 3, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }