PC-Compound ::= { id { id cid 20111961 }, 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 }, element { o, o, o, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 12, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20 }, aid2 { 11, 17, 20, 18, 20, 5, 6, 7, 10, 11, 21, 8, 22, 23, 9, 24, 25, 9, 26, 27, 28, 29, 12, 30, 31, 13, 14, 32, 33, 15, 16, 34, 35, 36, 17, 37, 19, 38, 18, 19, 39, 40, 41 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 4, top 10, bottom 11, below 21, parity any, 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 }, conformers { { x { { -10641, 10, -4 }, { 34079, 10, -4 }, { 46799, 10, -4 }, { -26743, 10, -4 }, { -16573, 10, -4 }, { -36793, 10, -4 }, { -21158, 10, -4 }, { -43739, 10, -4 }, { -33475, 10, -4 }, { -23245, 10, -4 }, { -6936, 10, -4 }, { -13005, 10, -4 }, { 7391, 10, -4 }, { -19788, 10, -4 }, { 13345, 10, -4 }, { 14813, 10, -4 }, { 26649, 10, -4 }, { 33912, 10, -4 }, { 28272, 10, -4 }, { 46836, 10, -4 }, { -11522, 10, -4 }, { -32245, 10, -4 }, { -44088, 10, -4 }, { -14321, 10, -4 }, { -1593, 10, -3 }, { -52633, 10, -4 }, { -46913, 10, -4 }, { -31234, 10, -4 }, { -37367, 10, -4 }, { -30197, 10, -4 }, { -29065, 10, -4 }, { -5955, 10, -4 }, { -7223, 10, -4 }, { -26658, 10, -4 }, { -12314, 10, -4 }, { -25465, 10, -4 }, { 8123, 10, -4 }, { 10173, 10, -4 }, { 34025, 10, -4 }, { 49634, 10, -4 }, { 54347, 10, -4 } }, y { { 2386, 10, -4 }, { 6023, 10, -4 }, { -7775, 10, -4 }, { -5979, 10, -4 }, { 4384, 10, -4 }, { -498, 10, -3 }, { -19431, 10, -4 }, { -18505, 10, -4 }, { -27994, 10, -4 }, { 18193, 10, -4 }, { 2024, 10, -4 }, { 29586, 10, -4 }, { -783, 10, -4 }, { 43175, 10, -4 }, { 4594, 10, -4 }, { -8835, 10, -4 }, { 1709, 10, -4 }, { -6171, 10, -4 }, { -11601, 10, -4 }, { -2, 10, -3 }, { 3574, 10, -4 }, { -3597, 10, -4 }, { 2996, 10, -4 }, { -20208, 10, -4 }, { -22846, 10, -4 }, { -18054, 10, -4 }, { -2183, 10, -3 }, { -36383, 10, -4 }, { -32106, 10, -4 }, { 19795, 10, -4 }, { 18961, 10, -4 }, { 28749, 10, -4 }, { 29075, 10, -4 }, { 44624, 10, -4 }, { 51165, 10, -4 }, { 44201, 10, -4 }, { 11028, 10, -4 }, { -13071, 10, -4 }, { -17816, 10, -4 }, { -6568, 10, -4 }, { 791, 10, -3 } }, z { { 22021, 10, -4 }, { -16824, 10, -4 }, { -1706, 10, -4 }, { -291, 10, -4 }, { -1293, 10, -4 }, { -10871, 10, -4 }, { -1618, 10, -4 }, { -10269, 10, -4 }, { -4155, 10, -4 }, { -296, 10, -4 }, { 10296, 10, -4 }, { -678, 10, -4 }, { 7417, 10, -4 }, { 94, 10, -4 }, { -4017, 10, -4 }, { 16238, 10, -4 }, { -627, 10, -3 }, { 2362, 10, -4 }, { 13723, 10, -4 }, { -13863, 10, -4 }, { -10964, 10, -4 }, { -20764, 10, -4 }, { -9158, 10, -4 }, { -10173, 10, -4 }, { 7372, 10, -4 }, { -3873, 10, -4 }, { -20204, 10, -4 }, { -10822, 10, -4 }, { 5234, 10, -4 }, { -8617, 10, -4 }, { 8986, 10, -4 }, { 7661, 10, -4 }, { -997, 10, -3 }, { -8306, 10, -4 }, { -222, 10, -4 }, { 9397, 10, -4 }, { -10978, 10, -4 }, { 25112, 10, -4 }, { 2049, 10, -3 }, { -22195, 10, -4 }, { -12945, 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 "0132E25900000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 421291, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 4075, 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 { "11045515 52 18187644764695009709", "11543360 7 18341621434121531478", "11578080 2 17535425401779404788", "11796584 16 17843124697944966518", "11833330 49 18338223938607086177", "12173636 292 18123175823660044133", "12403260 363 18261107500676588576", "12553582 1 18410288159921859819", "12714826 92 17989202646718190071", "12788726 201 18335696109945543451", "13009979 54 17898265261057621530", "13583140 156 17702358695143069418", "14251757 5 18335695036509804597", "14386348 63 17060621117913198510", "15475509 8 18273218599913138759", "15842332 3 17969494905828444882", "15906896 17 18189625934334722329", "16752209 62 18341319025147562127", "17349148 13 17386272260457378504", "1813 80 18129390461169989999", "192875 21 17023447708194386024", "19862831 5 17822003241934489023", "200 152 18113335340435558110", "20600515 1 17986688154104636103", "20671657 53 18269836591739077903", "20871999 31 18343303660456474623", "21524375 3 17755865216827383625", "22094290 60 18413671305254425142", "22620623 9 18059844031494368685", "22849341 161 18269568298623621603", "22907989 373 18337940204508980125", "231179 274 14562527401619550822", "23382010 3 16589136303091616099", "23402539 116 18334296461191177726", "23402655 69 17531238448520459990", "23557571 272 18201140127095446224", "23559900 14 18271514390390208360", "23598288 3 18189053088829411369", "23598291 2 17897717674365812794", "25147074 1 17895749570358830426", "3057174 1 17477472115712179277", "3082319 5 18113612395811858370", "4921388 177 17988652843453985513", "495365 180 13334997414228223888", "531348 171 18194697973232053358", "603831 33 18259701194548620330", "6049 1 17632004299939412672", "621550 5 17775288312958940025", "6786 2 17194638176894417089", "7164475 11 18336819801769788150", "7364860 26 17691113156496756797", "7471813 234 18334852857562894228", "7615 1 17896307039707278040", "81228 2 18343577435232167665" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 389, 10, 0 }, { 831, 10, -2 }, { 324, 10, -2 }, { 148, 10, -2 }, { 493, 10, -2 }, { 389, 10, -2 }, { 34, 10, -2 }, { -414, 10, -2 }, { -385, 10, -2 }, { -499, 10, -2 }, { -19, 10, -2 }, { 89, 10, -2 }, { -23, 10, -2 }, { -121, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 827653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2191, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 60, 42, 62, 26, 18, 44, 56, 37, 70, 65, 17, 51, 39, 28, 30, 23, 43, 47, 67, 69, 20, 52, 15, 34, 35, 33, 31, 53, 46, 54, 22, 25, 59, 40, 1, 32, 13, 36, 68, 63, 29, 16, 55, 61, 12, 64, 11, 49, 66, 24, 8, 38, 41, 9, 21, 48, 14, 57, 19, 10, 5, 45, 3, 50, 27, 58, 4, 6, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "18", "1 -0.57", "11 0.42", "13 0.09", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.56", "3 -0.36", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "5 0.33", "6 0.27", "7 0.27" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 66, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "8", "1 1 acceptor", "1 14 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "5 2 3 17 18 20 rings", "5 4 6 7 8 9 rings", "6 13 15 16 17 18 19 rings" } } }, count { heavy-atom 20, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } }