PC-Compounds ::= { { id { id cid 5284592 }, 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, 59, 60, 61, 62, 63 }, element { o, o, o, c, c, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 13, 13, 13, 14, 14, 14, 15, 16, 16, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 6, 11, 12, 15, 54, 5, 6, 7, 28, 8, 9, 29, 13, 14, 10, 30, 31, 12, 32, 33, 11, 15, 12, 34, 35, 18, 36, 37, 38, 39, 40, 41, 19, 17, 20, 21, 22, 18, 19, 42, 43, 23, 44, 45, 46, 47, 48, 49, 50, 51, 24, 52, 53, 25, 55, 56, 26, 57, 58, 27, 59, 60, 61, 62, 63 }, order { single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, 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, single, single } }, stereo { tetrahedral { center 4, above 5, top 7, bottom 6, below 28, parity counterclockwise, type tetrahedral }, tetrahedral { center 5, above 4, top 8, bottom 9, below 29, parity clockwise, 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, 59, 60, 61, 62, 63 }, conformers { { x { { -14225, 10, -4 }, { -51989, 10, -4 }, { -7808, 10, -4 }, { -34139, 10, -4 }, { -25893, 10, -4 }, { -25261, 10, -4 }, { -46782, 10, -4 }, { -34335, 10, -4 }, { -12682, 10, -4 }, { -55542, 10, -4 }, { -7778, 10, -4 }, { -47529, 10, -4 }, { -33058, 10, -4 }, { -19631, 10, -4 }, { -4722, 10, -4 }, { 25031, 10, -4 }, { 12014, 10, -4 }, { 4404, 10, -4 }, { 7484, 10, -4 }, { 37138, 10, -4 }, { 29147, 10, -4 }, { 24445, 10, -4 }, { 39819, 10, -4 }, { 51892, 10, -4 }, { 54471, 10, -4 }, { 66551, 10, -4 }, { 68978, 10, -4 }, { -37371, 10, -4 }, { -23521, 10, -4 }, { -52766, 10, -4 }, { -43982, 10, -4 }, { -29551, 10, -4 }, { -36415, 10, -4 }, { -59812, 10, -4 }, { -63798, 10, -4 }, { -26367, 10, -4 }, { -37423, 10, -4 }, { -41063, 10, -4 }, { -13259, 10, -4 }, { -13244, 10, -4 }, { -27577, 10, -4 }, { 7575, 10, -4 }, { 13437, 10, -4 }, { 35509, 10, -4 }, { 4625, 10, -3 }, { 29745, 10, -4 }, { 21988, 10, -4 }, { 38965, 10, -4 }, { 22849, 10, -4 }, { 16244, 10, -4 }, { 3377, 10, -3 }, { 41633, 10, -4 }, { 30976, 10, -4 }, { -968, 10, -4 }, { 60816, 10, -4 }, { 50299, 10, -4 }, { 56165, 10, -4 }, { 45578, 10, -4 }, { 64962, 10, -4 }, { 75503, 10, -4 }, { 77661, 10, -4 }, { 70906, 10, -4 }, { 60324, 10, -4 } }, y { { -3203, 10, -4 }, { 11389, 10, -4 }, { -2158, 10, -4 }, { 3127, 10, -4 }, { 4371, 10, -4 }, { 6075, 10, -4 }, { 11844, 10, -4 }, { -415, 10, -4 }, { -2864, 10, -4 }, { 7534, 10, -4 }, { -6099, 10, -4 }, { 6972, 10, -4 }, { 3503, 10, -4 }, { 20375, 10, -4 }, { -6007, 10, -4 }, { -23205, 10, -4 }, { -16122, 10, -4 }, { -12842, 10, -4 }, { -12631, 10, -4 }, { -15426, 10, -4 }, { -26458, 10, -4 }, { -37168, 10, -4 }, { -1597, 10, -4 }, { 5526, 10, -4 }, { 1941, 10, -3 }, { 2607, 10, -3 }, { 4, 10, 0 }, { -7375, 10, -4 }, { 14975, 10, -4 }, { 11208, 10, -4 }, { 22366, 10, -4 }, { 1582, 10, -4 }, { -11161, 10, -4 }, { -2397, 10, -4 }, { 14617, 10, -4 }, { 3928, 10, -4 }, { -6551, 10, -4 }, { 10787, 10, -4 }, { 22665, 10, -4 }, { 21609, 10, -4 }, { 2788, 10, -3 }, { -15254, 10, -4 }, { -14938, 10, -4 }, { -14234, 10, -4 }, { -21481, 10, -4 }, { -17491, 10, -4 }, { -33322, 10, -4 }, { -31331, 10, -4 }, { -36215, 10, -4 }, { -4324, 10, -3 }, { -42754, 10, -4 }, { -2522, 10, -4 }, { 4765, 10, -4 }, { -5221, 10, -4 }, { -707, 10, -4 }, { 6444, 10, -4 }, { 18553, 10, -4 }, { 25674, 10, -4 }, { 26782, 10, -4 }, { 19942, 10, -4 }, { 44571, 10, -4 }, { 39623, 10, -4 }, { 4648, 10, -3 } }, z { { -21181, 10, -4 }, { 27867, 10, -4 }, { 27113, 10, -4 }, { -8245, 10, -4 }, { 4797, 10, -4 }, { -20615, 10, -4 }, { -7182, 10, -4 }, { 16725, 10, -4 }, { 326, 10, -3 }, { 4514, 10, -4 }, { -9465, 10, -4 }, { 17284, 10, -4 }, { -33638, 10, -4 }, { -21206, 10, -4 }, { 14404, 10, -4 }, { -1371, 10, -4 }, { 252, 10, -4 }, { -1093, 10, -3 }, { 12923, 10, -4 }, { 518, 10, -3 }, { -1615, 10, -3 }, { 5691, 10, -4 }, { -963, 10, -4 }, { 5256, 10, -4 }, { -645, 10, -4 }, { 5958, 10, -4 }, { 368, 10, -4 }, { -9088, 10, -4 }, { 6462, 10, -4 }, { -16323, 10, -4 }, { -5871, 10, -4 }, { 26325, 10, -4 }, { 16144, 10, -4 }, { 2743, 10, -4 }, { 5771, 10, -4 }, { -42318, 10, -4 }, { -33643, 10, -4 }, { -35226, 10, -4 }, { -12608, 10, -4 }, { -30035, 10, -4 }, { -21707, 10, -4 }, { -21026, 10, -4 }, { 21719, 10, -4 }, { 15964, 10, -4 }, { 4195, 10, -4 }, { -22401, 10, -4 }, { -20835, 10, -4 }, { -16513, 10, -4 }, { 1649, 10, -3 }, { 1672, 10, -4 }, { 427, 10, -3 }, { -1172, 10, -3 }, { 252, 10, -4 }, { 33305, 10, -4 }, { 3885, 10, -4 }, { 16072, 10, -4 }, { -11446, 10, -4 }, { 75, 10, -3 }, { 16781, 10, -4 }, { 4385, 10, -4 }, { 5216, 10, -4 }, { -10401, 10, -4 }, { 2087, 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 "0050A2F000000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 797686, 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 { 56269, 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 17096653304062182594", "10319926 262 16226318228071459250", "10369192 42 18265623250354924568", "10906281 52 16126989400206969051", "10930396 42 16661476475697019953", "11112241 14 18260259750745392093", "11273773 42 17988926725287700116", "11578080 2 18410022051958560378", "12236239 1 17346030052912966082", "12403259 415 17822011956845184246", "12523318 42 15936404537755752957", "12616971 3 17845647032899628114", "12633257 1 15574707041642117892", "12839892 36 15068621552480330371", "13140716 1 15865792865959240651", "13383665 225 15912226222197387705", "14178342 30 15503214458329945759", "14251757 5 15482667974941314953", "14251764 75 18339363097621381488", "14790565 3 15553609470478193467", "14840074 17 17847066566740709761", "15021287 119 17841997685150924834", "15131766 46 18272079517818773777", "15188451 53 14273732984139089664", "15342168 16 18272093799006441398", "15475509 8 13830141589371152771", "15685185 35 18057045933432130752", "17349148 13 13623825885955846259", "18393751 57 18040999600241970994", "20691028 202 18196656426912005128", "20771845 171 16987444097111449021", "21033648 29 17603580803169197196", "21307412 95 12175629494154011252", "21401589 2 18042114509691538752", "22122407 14 18197220252516184049", "22182313 1 17531810143032681207", "22849339 104 15123215667933102557", "23557571 272 16951137153045905071", "23559900 14 16372693916990592930", "23569914 2 17535707916027925500", "23929065 36 16298373644508467973", "2748736 6 18199177568467002872", "2838139 119 18337660971953609868", "38570 142 17988375827328451084", "3882209 13 16957060501785404219", "392239 28 17023191504684256861", "42767 28 14763805117245768020", "474 4 18342454842503085082", "5104073 3 16951684675476578713", "56638632 10 18268147746063959844", "6034566 193 18270680990994397316", "633830 44 17987801778652724295", "6608658 132 17131563773038363392", "7399639 24 18041001713012887650" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 53804, 10, -2 }, { 1404, 10, -2 }, { 331, 10, -2 }, { 256, 10, -2 }, { 1449, 10, -2 }, { 2, 10, -1 }, { -53, 10, -2 }, { 1519, 10, -2 }, { 398, 10, -2 }, { 842, 10, -2 }, { -26, 10, -2 }, { -441, 10, -2 }, { 4, 10, -1 }, { 108, 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 { 1120348, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3065, 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, 14, 26, 8, 1, 42, 49, 37, 43, 20, 4, 46, 55, 50, 41, 36, 47, 52, 45, 9, 21, 51, 44, 7, 34, 48, 24, 10, 15, 33, 28, 54, 40, 31, 23, 16, 27, 25, 30, 3, 5, 18, 32, 17, 6, 38, 11, 29, 39, 35, 12, 53, 19, 22, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.36", "10 0.06", "11 0.08", "12 0.45", "15 0.08", "16 0.14", "17 -0.14", "18 -0.15", "19 -0.15", "2 -0.57", "3 -0.53", "42 0.15", "43 0.15", "5 0.14", "54 0.45", "6 0.28", "8 0.06", "9 -0.14" } }, { 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 { 7, 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 { "11", "1 1 acceptor", "1 2 acceptor", "1 27 hydrophobe", "1 3 donor", "3 16 20 23 hydrophobe", "3 16 21 22 hydrophobe", "3 24 25 26 hydrophobe", "3 6 13 14 hydrophobe", "6 1 4 5 6 9 11 rings", "6 4 5 7 8 10 12 rings", "6 9 11 15 17 18 19 rings" } } }, count { heavy-atom 27, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 9 } } }