PC-Compounds ::= { { id { id cid 154689 }, 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 }, element { n, n, n, n, 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, h, h } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 15, 15, 18, 18, 19, 20, 20, 20, 21, 21, 21 }, aid2 { 6, 7, 14, 10, 11, 16, 14, 16, 17, 19, 20, 16, 17, 8, 22, 23, 9, 24, 25, 9, 26, 27, 28, 29, 12, 30, 31, 13, 32, 33, 13, 34, 35, 36, 37, 15, 17, 18, 19, 38, 21, 39, 40, 41, 42, 43, 44 }, order { single, single, single, single, 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, single, single, single, double, single, double, single, single, single, single, single, single, single, single } }, 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 }, conformers { { x { { -16592, 10, -4 }, { 27727, 10, -4 }, { 5788, 10, -4 }, { -7863, 10, -4 }, { 11505, 10, -4 }, { -29937, 10, -4 }, { -14112, 10, -4 }, { -34765, 10, -4 }, { -27894, 10, -4 }, { 38543, 10, -4 }, { 32863, 10, -4 }, { 5102, 10, -3 }, { 47699, 10, -4 }, { -7459, 10, -4 }, { -11707, 10, -4 }, { 1433, 10, -3 }, { -1774, 10, -4 }, { -24149, 10, -4 }, { -21477, 10, -4 }, { -949, 10, -4 }, { -30796, 10, -4 }, { -36706, 10, -4 }, { -29934, 10, -4 }, { -7185, 10, -4 }, { -9975, 10, -4 }, { -45662, 10, -4 }, { -31305, 10, -4 }, { -27332, 10, -4 }, { -33273, 10, -4 }, { 39236, 10, -4 }, { 37231, 10, -4 }, { 31502, 10, -4 }, { 28016, 10, -4 }, { 60088, 10, -4 }, { 52377, 10, -4 }, { 53802, 10, -4 }, { 49188, 10, -4 }, { -34161, 10, -4 }, { -3736, 10, -4 }, { -3939, 10, -4 }, { 9861, 10, -4 }, { -29248, 10, -4 }, { -41203, 10, -4 }, { -2946, 10, -3 } }, y { { -17701, 10, -4 }, { -2899, 10, -4 }, { -10142, 10, -4 }, { 27882, 10, -4 }, { 13523, 10, -4 }, { -1686, 10, -3 }, { -30841, 10, -4 }, { -31345, 10, -4 }, { -37412, 10, -4 }, { 6921, 10, -4 }, { -16575, 10, -4 }, { -1391, 10, -4 }, { -14861, 10, -4 }, { -7379, 10, -4 }, { 5899, 10, -4 }, { 338, 10, -4 }, { 15615, 10, -4 }, { 12705, 10, -4 }, { 2623, 10, -3 }, { 40597, 10, -4 }, { 37696, 10, -4 }, { -11318, 10, -4 }, { -12565, 10, -4 }, { -36516, 10, -4 }, { -30123, 10, -4 }, { -32156, 10, -4 }, { -36336, 10, -4 }, { -48324, 10, -4 }, { -34607, 10, -4 }, { 11691, 10, -4 }, { 14642, 10, -4 }, { -21177, 10, -4 }, { -22812, 10, -4 }, { 3092, 10, -4 }, { -2492, 10, -4 }, { -23011, 10, -4 }, { -14448, 10, -4 }, { 8713, 10, -4 }, { 4605, 10, -3 }, { 46137, 10, -4 }, { 39038, 10, -4 }, { 43836, 10, -4 }, { 34285, 10, -4 }, { 43994, 10, -4 } }, z { { -34, 10, -4 }, { 327, 10, -4 }, { 157, 10, -4 }, { -312, 10, -4 }, { 25, 10, -4 }, { 585, 10, -3 }, { -5916, 10, -4 }, { 6019, 10, -4 }, { -6091, 10, -4 }, { 351, 10, -4 }, { 466, 10, -4 }, { -2536, 10, -4 }, { 3647, 10, -4 }, { -16, 10, -4 }, { -174, 10, -4 }, { 166, 10, -4 }, { -143, 10, -4 }, { -374, 10, -4 }, { -452, 10, -4 }, { -295, 10, -4 }, { -666, 10, -4 }, { -696, 10, -4 }, { 15919, 10, -4 }, { 402, 10, -4 }, { -16029, 10, -4 }, { 5598, 10, -4 }, { 15153, 10, -4 }, { -5661, 10, -4 }, { -15228, 10, -4 }, { 10193, 10, -4 }, { -7306, 10, -4 }, { -9386, 10, -4 }, { 8053, 10, -4 }, { 1614, 10, -4 }, { -13364, 10, -4 }, { -34, 10, -3 }, { 14506, 10, -4 }, { -53, 10, -3 }, { -9348, 10, -4 }, { 8639, 10, -4 }, { -167, 10, -4 }, { -9595, 10, -4 }, { -76, 10, -3 }, { 8187, 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 "00025C4100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619164, 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 { 30565, 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 { "10319926 262 18197192825640606762", "10411042 1 18266459999719887254", "10616163 171 18410857633983578502", "10967382 1 17474106501512254069", "1100329 8 18410014360167784041", "11045515 52 18115301318649364207", "11056379 131 18411149030424154142", "11265709 11 18266181814661491715", "11578080 2 17559942393743660041", "11680986 33 18197201753981094657", "12107183 9 18196389224180158699", "12173636 292 18050281475593408276", "12553582 1 18194680590972210086", "12643181 29 17979360764438134094", "12788726 201 18334010622813116106", "13004483 165 18339632459846117227", "13052359 8 18337105644902247141", "13140716 1 18412547630151470952", "138480 1 16177069688591436015", "13955234 65 17186443984958066291", "14178342 30 18264189367265569010", "14508225 48 18268135621275357333", "14790565 3 18123474882175439905", "14844126 61 18336537257621028234", "15042514 8 18409733919613306659", "15442244 35 18052545658034996107", "15927050 60 18051973615230166527", "16087824 20 18410012114416794429", "17492 89 18408886227052521034", "17539 30 18341039792111885007", "1813 80 18126022686597092126", "19427546 20 18334864926505236132", "19591789 44 17834397817449742839", "20101258 96 18337963397158239784", "20510252 161 18127128563535225352", "20645477 70 17399217038379664591", "21041028 32 18263652933928438915", "21049683 271 17538574609197093727", "21426921 1 18410576188976219126", 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18336550503637233134", "7364860 26 17546164568096824339", "77188 2 18122343751166287405", "79837 15 18051416171228769769", "81228 2 18267282353023568705", "9709674 26 18270963415211972286", "9981440 41 17832423094645944321" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40727, 10, -2 }, { 761, 10, -2 }, { 538, 10, -2 }, { 68, 10, -2 }, { 1077, 10, -2 }, { 171, 10, -2 }, { 0, 10, 0 }, { -385, 10, -2 }, { 43, 10, -2 }, { -728, 10, -2 }, { -39, 10, -2 }, { -15, 10, -2 }, { -22, 10, -2 }, { -3, 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 { 88332, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2242, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 4, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.84", "10 0.37", "11 0.37", "14 0.41", "16 0.72", "17 0.11", "18 -0.15", "19 -0.33", "2 -0.84", "20 0.26", "21 0.18", "3 -0.62", "38 0.15", "4 0.05", "5 -0.57", "6 0.37", "7 0.37" } }, { 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 { 4, 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 { "6", "1 4 cation", "4 2 3 5 16 cation", "5 1 6 7 8 9 rings", "5 2 10 11 12 13 rings", "5 4 15 17 18 19 rings", "6 3 5 14 15 16 17 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }