PC-Compounds ::= { { id { id cid 105104 }, 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, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, element { o, o, n, n, c, c, c, c, 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, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 18, 18, 19, 20, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 5, 15, 19, 6, 13, 14, 8, 18, 19, 7, 9, 11, 7, 8, 27, 28, 29, 10, 30, 10, 31, 32, 33, 34, 12, 35, 36, 15, 37, 38, 16, 39, 40, 17, 41, 42, 43, 44, 17, 45, 46, 47, 48, 49, 50, 51, 20, 21, 52, 53, 22, 23, 24, 54, 25, 55, 26, 56, 26, 57, 58 }, order { 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, 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, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 9, bottom 7, below 11, parity counterclockwise, type tetrahedral }, tetrahedral { center 6, above 3, top 7, bottom 8, below 27, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 4, top 10, bottom 6, below 30, parity counterclockwise, 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, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58 }, conformers { { x { { -43828, 10, -4 }, { 13422, 10, -4 }, { -14206, 10, -4 }, { 4546, 10, -4 }, { -29769, 10, -4 }, { -14216, 10, -4 }, { -28418, 10, -4 }, { -9185, 10, -4 }, { -24772, 10, -4 }, { -10511, 10, -4 }, { -23007, 10, -4 }, { -33935, 10, -4 }, { -23576, 10, -4 }, { -1833, 10, -3 }, { -46228, 10, -4 }, { -24781, 10, -4 }, { -21299, 10, -4 }, { 6815, 10, -4 }, { 15033, 10, -4 }, { 28898, 10, -4 }, { 3969, 10, -3 }, { 42792, 10, -4 }, { 46309, 10, -4 }, { 52766, 10, -4 }, { 56282, 10, -4 }, { 5951, 10, -3 }, { -7646, 10, -4 }, { -35974, 10, -4 }, { -31893, 10, -4 }, { -15395, 10, -4 }, { -31471, 10, -4 }, { -25427, 10, -4 }, { -7629, 10, -4 }, { -3763, 10, -4 }, { -13896, 10, -4 }, { -20399, 10, -4 }, { -34556, 10, -4 }, { -32545, 10, -4 }, { -33733, 10, -4 }, { -1986, 10, -3 }, { -10377, 10, -4 }, { -27467, 10, -4 }, { -5529, 10, -3 }, { -47807, 10, -4 }, { -17684, 10, -4 }, { -34837, 10, -4 }, { -29492, 10, -4 }, { -12481, 10, -4 }, { 1643, 10, -4 }, { 17276, 10, -4 }, { 2676, 10, -4 }, { 28822, 10, -4 }, { 3141, 10, -3 }, { 37578, 10, -4 }, { 43851, 10, -4 }, { 55274, 10, -4 }, { 61529, 10, -4 }, { 67272, 10, -4 } }, y { { -18739, 10, -4 }, { -7824, 10, -4 }, { 19055, 10, -4 }, { 6947, 10, -4 }, { -15405, 10, -4 }, { 4873, 10, -4 }, { -655, 10, -4 }, { 2653, 10, -4 }, { -17112, 10, -4 }, { -1203, 10, -3 }, { -25103, 10, -4 }, { -27897, 10, -4 }, { 26689, 10, -4 }, { 2161, 10, -3 }, { -28017, 10, -4 }, { 39863, 10, -4 }, { 36533, 10, -4 }, { 17651, 10, -4 }, { 1209, 10, -4 }, { 6853, 10, -4 }, { 562, 10, -4 }, { 6139, 10, -4 }, { -10686, 10, -4 }, { 324, 10, -4 }, { -16501, 10, -4 }, { -10995, 10, -4 }, { -203, 10, -4 }, { 4548, 10, -4 }, { -57, 10, -4 }, { 8316, 10, -4 }, { -11743, 10, -4 }, { -27636, 10, -4 }, { -13105, 10, -4 }, { -18559, 10, -4 }, { -21258, 10, -4 }, { -34486, 10, -4 }, { -1975, 10, -3 }, { -37254, 10, -4 }, { 22817, 10, -4 }, { 28598, 10, -4 }, { 19173, 10, -4 }, { 16629, 10, -4 }, { -25154, 10, -4 }, { -37891, 10, -4 }, { 47251, 10, -4 }, { 44113, 10, -4 }, { 39054, 10, -4 }, { 42264, 10, -4 }, { 15122, 10, -4 }, { 19388, 10, -4 }, { 26928, 10, -4 }, { 17671, 10, -4 }, { 5215, 10, -4 }, { 14937, 10, -4 }, { -15065, 10, -4 }, { 4605, 10, -4 }, { -2532, 10, -3 }, { -15525, 10, -4 } }, z { { -1459, 10, -4 }, { 393, 10, -4 }, { 3832, 10, -4 }, { -15285, 10, -4 }, { -1807, 10, -4 }, { 567, 10, -4 }, { 245, 10, -3 }, { -13816, 10, -4 }, { -16199, 10, -4 }, { -1802, 10, -3 }, { 7953, 10, -4 }, { 17978, 10, -4 }, { -4406, 10, -4 }, { 1763, 10, -3 }, { 9199, 10, -4 }, { 3111, 10, -4 }, { 17586, 10, -4 }, { -25, 10, -1 }, { -7862, 10, -4 }, { -10589, 10, -4 }, { -2123, 10, -4 }, { 10183, 10, -4 }, { -6797, 10, -4 }, { 18011, 10, -4 }, { 1033, 10, -4 }, { 13436, 10, -4 }, { 769, 10, -3 }, { -3481, 10, -4 }, { 12791, 10, -4 }, { -20873, 10, -4 }, { -23052, 10, -4 }, { -19238, 10, -4 }, { -28555, 10, -4 }, { -12394, 10, -4 }, { 12601, 10, -4 }, { 2896, 10, -4 }, { 25279, 10, -4 }, { 23459, 10, -4 }, { -5259, 10, -4 }, { -14511, 10, -4 }, { 2475, 10, -3 }, { 20926, 10, -4 }, { 14608, 10, -4 }, { 4731, 10, -4 }, { -796, 10, -4 }, { 2261, 10, -4 }, { 24397, 10, -4 }, { 2069, 10, -3 }, { -34312, 10, -4 }, { -27455, 10, -4 }, { -2096, 10, -3 }, { -8779, 10, -4 }, { -21137, 10, -4 }, { 13843, 10, -4 }, { -16429, 10, -4 }, { 27672, 10, -4 }, { -2524, 10, -4 }, { 19533, 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 "00019A9000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 76034, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 35529, 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 { "10074138 170 18340498772604466393", "10319926 262 18201157634104694310", "10930396 42 17985798597220464227", "11036077 4 18192704558233878074", "11456790 92 18190479315142423379", "11545043 162 18130508531715572122", "11552529 35 18409446977617929906", "11595378 159 18272098239997461460", "12422481 6 18057352563841564979", "12549972 3 17342686386502164590", "12596599 1 18113903741108439086", "12596602 18 18187918513373337680", "12788726 201 18266197173532685494", "12892183 10 18343577439653624718", "12930653 34 18200596891126211814", "12969540 37 17109039461236469555", "13004483 165 18340210807641766941", "13009979 54 18261685843180726468", "131258 38 16237364170533765699", "13383661 66 16083369762859870034", "133893 2 17024614363009263748", "13583140 156 17561072571917833534", "14068700 675 18188489184981929819", "14178342 30 18336835186643433446", "14420673 8 17981613667757415750", "14844126 61 18343011194906730771", "15131766 46 15983962921335988624", "15420108 30 17683239170956327073", "15475509 35 17179142093978637539", "15799311 1 17823142212345094618", "15842332 3 17824291308705359884", "17349148 13 17967256416287584826", "17780758 139 18336538361632935330", "17844677 252 18202559584607751784", "20642791 105 18334577924101073357", "21049683 118 17910377408488328825", "21304303 282 18194105327843339453", "21344244 78 17128483083813669771", "23366157 5 17331963232339242701", "23559900 14 17750508671143865191", "312423 11 18260837016352175932", "345986 75 18192163791601846039", "3729539 64 7779589626283389784", "376196 1 17197414430400417125", "3886686 26 17906458727182064898", "445580 44 18202567301888542459", "463206 1 18046347697677826347", "484985 159 17677318416672910542", "497634 4 18113057138651007118", "5486654 36 18335422331729646354", "56616090 89 18260826037909130908", "57527293 21 17346318271014133830", "57724786 102 14620798228352853594", "58260988 114 17967823712473668506", "6004065 56 18127404777752264703", "7226269 152 18410572869314749973", "7288768 16 17413608155043723569", "79837 15 18053674581097967289", "81228 2 18054825886379579789", "90316 7 17917152818039168997", "9981440 41 17487890103842655381" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51337, 10, -2 }, { 1115, 10, -2 }, { 402, 10, -2 }, { 203, 10, -2 }, { 1807, 10, -2 }, { 262, 10, -2 }, { -27, 10, -2 }, { -72, 10, -1 }, { 523, 10, -2 }, { -701, 10, -2 }, { 177, 10, -2 }, { 4, 10, -2 }, { 38, 10, -2 }, { -28, 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 { 1087253, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2876, 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 { 1, 87, 12, 112, 24, 71, 104, 35, 109, 55, 17, 8, 114, 91, 110, 39, 53, 29, 98, 15, 7, 69, 21, 106, 49, 59, 88, 22, 42, 58, 6, 25, 100, 97, 56, 46, 80, 3, 101, 13, 20, 65, 41, 113, 92, 62, 66, 76, 99, 18, 70, 89, 2, 95, 10, 67, 26, 93, 52, 32, 64, 5, 19, 48, 57, 115, 86, 79, 96, 33, 14, 34, 78, 108, 74, 103, 11, 37, 27, 51, 31, 60, 94, 47, 82, 81, 85, 63, 72, 50, 9, 4, 90, 44, 107, 84, 102, 45, 111, 16, 61, 105, 73, 28, 23, 36, 54, 30, 77, 75, 38, 43, 83, 68, 40 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "24", "1 -0.56", "13 0.27", "14 0.27", "15 0.28", "18 0.3", "19 0.57", "2 -0.57", "20 0.2", "21 -0.14", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "3 -0.81", "4 -0.66", "5 0.28", "54 0.15", "55 0.15", "56 0.15", "57 0.15", "58 0.15", "6 0.27", "8 0.3" } }, { 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 { 78, 10, -1 } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "5 1 5 11 12 15 rings", "5 3 13 14 16 17 rings", "6 21 22 23 24 25 26 rings", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 26, 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 1 } } }