PC-Compounds ::= { { id { id cid 70289501 }, 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, 46 }, element { o, o, o, o, o, o, 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, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 17, 17, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24 }, aid2 { 8, 18, 9, 19, 11, 21, 14, 23, 18, 19, 8, 9, 25, 26, 27, 28, 29, 30, 11, 12, 15, 13, 16, 31, 14, 32, 16, 17, 33, 34, 18, 35, 20, 22, 24, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, order { single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 15, ltop 10, lbottom 33, right 17, rtop 35, rbottom 18, parity opposite, 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, 43, 44, 45, 46 }, conformers { { x { { -17658, 10, -4 }, { -46206, 10, -4 }, { 3654, 10, -3 }, { 62317, 10, -4 }, { -1239, 10, -3 }, { -45944, 10, -4 }, { -40281, 10, -4 }, { -30408, 10, -4 }, { -4172, 10, -3 }, { 25766, 10, -4 }, { 37144, 10, -4 }, { 26672, 10, -4 }, { 49427, 10, -4 }, { 50333, 10, -4 }, { 12676, 10, -4 }, { 38955, 10, -4 }, { 3066, 10, -4 }, { -9655, 10, -4 }, { -47902, 10, -4 }, { -52564, 10, -4 }, { 48711, 10, -4 }, { -54658, 10, -4 }, { 62522, 10, -4 }, { -54742, 10, -4 }, { -50015, 10, -4 }, { -36959, 10, -4 }, { -29518, 10, -4 }, { -34021, 10, -4 }, { -32169, 10, -4 }, { -49105, 10, -4 }, { 17991, 10, -4 }, { 58663, 10, -4 }, { 11128, 10, -4 }, { 38942, 10, -4 }, { 4215, 10, -4 }, { 4638, 10, -3 }, { 56114, 10, -4 }, { 52619, 10, -4 }, { -45318, 10, -4 }, { -62227, 10, -4 }, { -58065, 10, -4 }, { 56341, 10, -4 }, { 59814, 10, -4 }, { 72837, 10, -4 }, { -58147, 10, -4 }, { -53242, 10, -4 } }, y { { -13971, 10, -4 }, { 1633, 10, -4 }, { -19157, 10, -4 }, { 16983, 10, -4 }, { -2227, 10, -3 }, { 24625, 10, -4 }, { -11934, 10, -4 }, { -20219, 10, -4 }, { 2164, 10, -4 }, { -23, 10, -2 }, { -7628, 10, -4 }, { 9508, 10, -4 }, { -1148, 10, -4 }, { 10658, 10, -4 }, { -8955, 10, -4 }, { 15986, 10, -4 }, { -8648, 10, -4 }, { -15836, 10, -4 }, { 13666, 10, -4 }, { 11531, 10, -4 }, { -23789, 10, -4 }, { -2347, 10, -4 }, { 29011, 10, -4 }, { 22437, 10, -4 }, { -16969, 10, -4 }, { -11292, 10, -4 }, { -30186, 10, -4 }, { -21394, 10, -4 }, { 7522, 10, -4 }, { 7626, 10, -4 }, { 14054, 10, -4 }, { -4714, 10, -4 }, { -14493, 10, -4 }, { 25134, 10, -4 }, { -3468, 10, -4 }, { -33031, 10, -4 }, { -26387, 10, -4 }, { -16724, 10, -4 }, { -8052, 10, -4 }, { -7592, 10, -4 }, { -2322, 10, -4 }, { 3681, 10, -3 }, { 27165, 10, -4 }, { 32685, 10, -4 }, { 21541, 10, -4 }, { 3251, 10, -3 } }, z { { 15598, 10, -4 }, { 4017, 10, -4 }, { -14353, 10, -4 }, { 2867, 10, -4 }, { -5311, 10, -4 }, { 2952, 10, -4 }, { 23117, 10, -4 }, { 15063, 10, -4 }, { 17604, 10, -4 }, { -1032, 10, -4 }, { -7094, 10, -4 }, { 634, 10, -3 }, { -5783, 10, -4 }, { 159, 10, -3 }, { -2268, 10, -4 }, { 7653, 10, -4 }, { 7075, 10, -4 }, { 4697, 10, -4 }, { -2109, 10, -4 }, { -16094, 10, -4 }, { -20154, 10, -4 }, { -21329, 10, -4 }, { 10541, 10, -4 }, { -23587, 10, -4 }, { 22951, 10, -4 }, { 33542, 10, -4 }, { 19519, 10, -4 }, { 4779, 10, -4 }, { 18099, 10, -4 }, { 2359, 10, -3 }, { 11043, 10, -4 }, { -10216, 10, -4 }, { -11497, 10, -4 }, { 1348, 10, -3 }, { 16533, 10, -4 }, { -25547, 10, -4 }, { -12509, 10, -4 }, { -27557, 10, -4 }, { -20941, 10, -4 }, { -15405, 10, -4 }, { -31739, 10, -4 }, { 5964, 10, -4 }, { 20992, 10, -4 }, { 10515, 10, -4 }, { -33856, 10, -4 }, { -19847, 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 "0430885D0000001D" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 729918, 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 { 25374, 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 { "105312 117 17894908512830874571", "10554248 39 17775294872149532292", "10883706 89 18189315958677813464", "11089746 13 18409442553596166034", "11552529 35 13842271483311237249", "12403259 415 18336562542061532675", "12422481 6 14851877015661979691", "12596602 18 13190355564731187981", "12616971 3 16701754752097520971", "12969540 114 18343301461876577779", "13103583 49 13407084673911044657", "13941219 33 8286210474206376597", "15003188 33 17846775191600384671", "15081414 286 18270698544594769184", "15183329 4 17846214436454132414", "15238133 3 16588027905197525604", "16079462 125 18409449215264184296", "17780758 139 7925634436360081831", "21033648 144 18202009857883084943", "21033648 29 18040440971204880273", "21054139 6 14764629711815391788", "21859007 373 18114456761166024694", "21968339 14 17989198244925357744", "22288116 15 14620239714615794104", "23559900 14 18115603560283983398", "2838139 119 18262794048038340281", "312425 83 17701259119074959837", "3610482 184 16343158986284906921", "4015057 19 17917714612388048603", "484985 159 10807943674266443599", "6697151 62 18127693717429634526" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45869, 10, -2 }, { 1774, 10, -2 }, { 289, 10, -2 }, { 216, 10, -2 }, { 163, 10, -2 }, { 65, 10, -2 }, { -49, 10, -2 }, { 1123, 10, -2 }, { -403, 10, -2 }, { 79, 10, -2 }, { -18, 10, -2 }, { -278, 10, -2 }, { -43, 10, -2 }, { 542, 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 { 934629, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2659, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 29, 16, 53, 79, 10, 71, 30, 43, 63, 61, 44, 17, 31, 56, 72, 50, 8, 57, 82, 6, 40, 15, 3, 28, 21, 58, 45, 33, 77, 4, 19, 70, 11, 75, 46, 20, 12, 65, 38, 39, 13, 18, 27, 73, 54, 55, 1, 42, 48, 14, 41, 34, 24, 62, 32, 64, 7, 68, 74, 9, 37, 60, 35, 23, 22, 52, 5, 59, 47, 26, 76, 2, 83, 36, 80, 66, 25, 81, 69, 49, 67, 78, 51 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 -0.43", "10 0.03", "11 0.08", "12 -0.15", "13 -0.15", "14 0.08", "15 -0.18", "16 -0.15", "17 -0.14", "18 0.71", "19 0.71", "2 -0.43", "20 -0.12", "21 0.28", "22 0.14", "23 0.28", "24 -0.3", "3 -0.36", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "4 -0.36", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "8 0.28", "9 0.28" } }, { 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 { 11, 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 { "5", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "6 10 11 12 13 14 16 rings" } } }, count { heavy-atom 24, 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 1 } } }