PC-Compounds ::= { { id { id cid 70537322 }, 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, o, n, 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, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 13, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 10, 18, 11, 19, 12, 20, 16, 6, 16, 22, 8, 9, 21, 13, 14, 15, 23, 24, 25, 26, 27, 28, 11, 12, 13, 14, 29, 30, 17, 31, 17, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 7, lbottom 31, right 17, rtop 16, rbottom 32, parity any, 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 }, conformers { { x { { -44691, 10, -4 }, { -3747, 10, -3 }, { -25122, 10, -4 }, { 36328, 10, -4 }, { 43059, 10, -4 }, { 57331, 10, -4 }, { -4722, 10, -4 }, { 64503, 10, -4 }, { 62532, 10, -4 }, { -31569, 10, -4 }, { -27973, 10, -4 }, { -21742, 10, -4 }, { -1455, 10, -3 }, { -8319, 10, -4 }, { 9459, 10, -4 }, { 33754, 10, -4 }, { 19784, 10, -4 }, { -49824, 10, -4 }, { -32946, 10, -4 }, { -27823, 10, -4 }, { 59238, 10, -4 }, { 39881, 10, -4 }, { 62865, 10, -4 }, { 6083, 10, -3 }, { 7529, 10, -3 }, { 60672, 10, -4 }, { 57574, 10, -4 }, { 73306, 10, -4 }, { -11201, 10, -4 }, { -98, 10, -3 }, { 11242, 10, -4 }, { 18505, 10, -4 }, { -60371, 10, -4 }, { -49071, 10, -4 }, { -4447, 10, -3 }, { -26583, 10, -4 }, { -28148, 10, -4 }, { -41815, 10, -4 }, { -36252, 10, -4 }, { -18961, 10, -4 }, { -30438, 10, -4 } }, y { { 6116, 10, -4 }, { -20513, 10, -4 }, { 25716, 10, -4 }, { -16032, 10, -4 }, { 4372, 10, -4 }, { 2249, 10, -4 }, { -4378, 10, -4 }, { 15464, 10, -4 }, { -4615, 10, -4 }, { 2672, 10, -4 }, { -1075, 10, -3 }, { 1257, 10, -3 }, { -14275, 10, -4 }, { 9045, 10, -4 }, { -81, 10, -2 }, { -5031, 10, -4 }, { -251, 10, -4 }, { 6915, 10, -4 }, { -3398, 10, -3 }, { 32804, 10, -4 }, { -435, 10, -3 }, { 1302, 10, -3 }, { 22475, 10, -4 }, { 20239, 10, -4 }, { 13926, 10, -4 }, { 1487, 10, -4 }, { -14262, 10, -4 }, { -6435, 10, -4 }, { -24555, 10, -4 }, { 1705, 10, -3 }, { -17983, 10, -4 }, { 9567, 10, -4 }, { 9742, 10, -4 }, { -2784, 10, -4 }, { 14538, 10, -4 }, { -36925, 10, -4 }, { -35726, 10, -4 }, { -40395, 10, -4 }, { 28283, 10, -4 }, { 32948, 10, -4 }, { 43102, 10, -4 } }, z { { -1839, 10, -4 }, { 54, 10, -3 }, { -1445, 10, -4 }, { 7217, 10, -4 }, { -1644, 10, -4 }, { -73, 10, -3 }, { 2316, 10, -4 }, { 1711, 10, -4 }, { -13298, 10, -4 }, { -478, 10, -4 }, { 722, 10, -4 }, { -283, 10, -4 }, { 2119, 10, -4 }, { 1115, 10, -4 }, { 3804, 10, -4 }, { 2443, 10, -4 }, { 389, 10, -4 }, { -15117, 10, -4 }, { 1824, 10, -4 }, { 10633, 10, -4 }, { 782, 10, -3 }, { -5932, 10, -4 }, { -6549, 10, -4 }, { 10862, 10, -4 }, { 2788, 10, -4 }, { -22208, 10, -4 }, { -14831, 10, -4 }, { -12593, 10, -4 }, { 3071, 10, -4 }, { 1421, 10, -4 }, { 7975, 10, -4 }, { -4022, 10, -4 }, { -14546, 10, -4 }, { -20132, 10, -4 }, { -20865, 10, -4 }, { -6591, 10, -4 }, { 11515, 10, -4 }, { 1482, 10, -4 }, { 15955, 10, -4 }, { 17057, 10, -4 }, { 8049, 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 "0434506A00000003" }, { 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 { 762013, 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 { 35531, 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 { "10014705 185 17967247589723200461", "10366900 7 17988633091099792979", "10411042 1 18050569840067205867", "10595046 47 18335702767498396746", "10680689 15 18409740568613103602", "10912923 1 17967812748175996450", "11056379 131 18411989078292234678", "11315181 36 18334861623844222508", "12107183 9 17759235198844569818", "12236239 1 17676203563622120898", "12390115 104 17985559861901613833", "13140716 1 18339646758593443123", "14251764 75 17694791718308235377", "14528608 73 18187932820041152276", "15183329 4 18335144134193005254", "15778101 99 18341338795093067880", "16087824 20 18410009920052087341", "17834072 33 18260547836177788018", "17844677 252 18341059579564222544", "20300324 65 18335985349975276650", "20645477 70 16701465559570702686", "21267235 1 18336271253538432355", "21315763 129 18411699929073901984", "21426921 1 18411703196509831547", "2297311 6 18341621442089240087", "23402539 116 18261669363396518846", "23557571 272 18339647835918506415", "23559900 14 18340760541765041072", "245318 6 16881620776127061868", "2748010 2 18124580123905721401", "300161 21 18040709269132463818", "335352 9 18337947996413396895", "34797466 226 17988648510586481468", "351380 3 12463570673599760820", "3545911 37 18334857216437403206", "4214541 1 18410012113762387320", "441001 317 18411419505804912240", "474 4 17458352935686490804", "5104073 3 18260830350536351394", "531348 171 17703228395364882030", "77779 3 18410576163454413170", "9709674 26 18200032824323252383" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "2.0.4", software "Shape TK", source "OpenEye Scientific Software", release "2019.06.18" }, value fvec { { 38313, 10, -2 }, { 1408, 10, -2 }, { 286, 10, -2 }, { 92, 10, -2 }, { 239, 10, -1 }, { 19, 10, -2 }, { -24, 10, -2 }, { 188, 10, -2 }, { -358, 10, -2 }, { -44, 10, -1 }, { 78, 10, -2 }, { -13, 10, -2 }, { 17, 10, -2 }, { 16, 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 { 778194, 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 { 2242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 4, 7, 8, 2, 5, 6, 1 } } } } }, 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 { "23", "1 -0.36", "10 0.08", "11 0.08", "12 0.08", "13 -0.15", "14 -0.15", "15 -0.18", "16 0.62", "17 -0.14", "18 0.28", "19 0.28", "2 -0.36", "20 0.28", "22 0.37", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "32 0.15", "4 -0.57", "5 -0.73", "6 0.3", "7 0.03" } }, { 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 { 7, 10, 0 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "3 6 8 9 hydrophobe", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } } }