PC-Compounds ::= { { id { id cid 6875148 }, 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 }, element { o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 23, 23, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 12, 15, 22, 4, 22, 46, 24, 26, 28, 7, 8, 9, 29, 10, 11, 30, 31, 32, 33, 34, 35, 13, 36, 14, 37, 13, 14, 38, 39, 16, 40, 41, 17, 19, 18, 42, 20, 22, 21, 43, 21, 44, 45, 24, 25, 26, 47, 27, 48, 49, 28, 50, 51 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single } }, stereo { planar { left 4, ltop -1, lbottom 3, right 24, rtop 47, rbottom 23, 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, 47, 48, 49, 50, 51 }, conformers { { x { { 26844, 10, -4 }, { -36368, 10, -4 }, { -2781, 10, -3 }, { -4012, 10, -3 }, { -76449, 10, -4 }, { 70243, 10, -4 }, { 58769, 10, -4 }, { 67098, 10, -4 }, { 83147, 10, -4 }, { 54046, 10, -4 }, { 52768, 10, -4 }, { 37387, 10, -4 }, { 4332, 10, -3 }, { 42042, 10, -4 }, { 22584, 10, -4 }, { 10826, 10, -4 }, { -209, 10, -3 }, { -13082, 10, -4 }, { 12751, 10, -4 }, { -11156, 10, -4 }, { 176, 10, -3 }, { -2655, 10, -3 }, { -52638, 10, -4 }, { -40191, 10, -4 }, { -52316, 10, -4 }, { -64677, 10, -4 }, { -64225, 10, -4 }, { -75915, 10, -4 }, { 72423, 10, -4 }, { 65528, 10, -4 }, { 75355, 10, -4 }, { 58055, 10, -4 }, { 82219, 10, -4 }, { 91565, 10, -4 }, { 85653, 10, -4 }, { 58585, 10, -4 }, { 56322, 10, -4 }, { 40222, 10, -4 }, { 37393, 10, -4 }, { 19566, 10, -4 }, { 30616, 10, -4 }, { -3277, 10, -4 }, { 22763, 10, -4 }, { -19591, 10, -4 }, { 3261, 10, -4 }, { -20044, 10, -4 }, { -30896, 10, -4 }, { -42996, 10, -4 }, { -65555, 10, -4 }, { -64352, 10, -4 }, { -85468, 10, -4 } }, y { { 9587, 10, -4 }, { 29712, 10, -4 }, { 8675, 10, -4 }, { 3057, 10, -4 }, { -18082, 10, -4 }, { -26063, 10, -4 }, { -16644, 10, -4 }, { -3779, 10, -3 }, { -18987, 10, -4 }, { -9684, 10, -4 }, { -14785, 10, -4 }, { 935, 10, -4 }, { -867, 10, -4 }, { -5967, 10, -4 }, { 16324, 10, -4 }, { 24929, 10, -4 }, { 19773, 10, -4 }, { 2782, 10, -3 }, { 38134, 10, -4 }, { 41025, 10, -4 }, { 46183, 10, -4 }, { 22447, 10, -4 }, { -17591, 10, -4 }, { -9713, 10, -4 }, { -31202, 10, -4 }, { -11448, 10, -4 }, { -38373, 10, -4 }, { -31407, 10, -4 }, { -30498, 10, -4 }, { -34421, 10, -4 }, { -44989, 10, -4 }, { -43075, 10, -4 }, { -14871, 10, -4 }, { -25997, 10, -4 }, { -1074, 10, -3 }, { -10979, 10, -4 }, { -20125, 10, -4 }, { 4213, 10, -4 }, { -4547, 10, -4 }, { 9153, 10, -4 }, { 22683, 10, -4 }, { 9543, 10, -4 }, { 42265, 10, -4 }, { 47441, 10, -4 }, { 5646, 10, -3 }, { 2562, 10, -4 }, { -15337, 10, -4 }, { -36396, 10, -4 }, { -791, 10, -4 }, { -49076, 10, -4 }, { -36537, 10, -4 } }, z { { -5647, 10, -4 }, { 4202, 10, -4 }, { 414, 10, -4 }, { 1075, 10, -4 }, { 2263, 10, -4 }, { -276, 10, -4 }, { -1695, 10, -4 }, { 9205, 10, -4 }, { 4274, 10, -4 }, { 9432, 10, -4 }, { -14148, 10, -4 }, { -4337, 10, -4 }, { 8107, 10, -4 }, { -15474, 10, -4 }, { 6132, 10, -4 }, { 2936, 10, -4 }, { 4, 10, -1 }, { 1003, 10, -4 }, { -1125, 10, -4 }, { -3058, 10, -4 }, { -412, 10, -3 }, { 2109, 10, -4 }, { -68, 10, -3 }, { -986, 10, -4 }, { -292, 10, -3 }, { 1841, 10, -4 }, { -2569, 10, -4 }, { 42, 10, -4 }, { -10089, 10, -4 }, { 19509, 10, -4 }, { 9274, 10, -4 }, { 5989, 10, -4 }, { 14381, 10, -4 }, { 4291, 10, -4 }, { -249, 10, -3 }, { 1922, 10, -3 }, { -2292, 10, -3 }, { 17169, 10, -4 }, { -25189, 10, -4 }, { 13886, 10, -4 }, { 10091, 10, -4 }, { 7464, 10, -4 }, { -2021, 10, -4 }, { -5475, 10, -4 }, { -7296, 10, -4 }, { -1884, 10, -4 }, { -3073, 10, -4 }, { -4942, 10, -4 }, { 3674, 10, -4 }, { -4282, 10, -4 }, { 425, 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 "0068E80C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 859003, 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 { 45678, 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 { "10050765 1 18411420644088251577", "10100884 174 18260544512085033762", "10254770 206 18412538838412204727", "10319688 140 18192715772067096388", "10411042 1 18410292527587257433", "10622 236 18408604764126749477", "11088757 655 18410006624989309930", "11273773 46 18408597051430745623", "11463208 1 17769665205149713830", "11607047 403 18196081369503597408", "117089 54 18410860966329736474", "11756154 67 18411420600625693623", "11761917 116 18411142437881612942", "11761917 87 18116164436559745683", "11828532 37 18043822089694087203", "11963148 33 17981322614359537183", "12107183 9 18342472448038456889", "12166972 35 17967535709293977927", "12643181 29 18337950070033274541", "13165053 68 18339933594444642670", "13248334 5 18049724323693582945", "13690498 29 18113335289434293989", "13911852 28 18268710687975221853", "13974486 7 18338223955608510458", "14344974 204 18267303124145795542", "14429380 30 18409731759582425222", "14664723 55 8646489660808873906", "15152005 1 18341613732592367743", "15152005 304 18338528516013350867", "15467298 65 17407390812290021567", "15510800 12 18131072593231944118", "155225 6 9295021167114415759", "15773216 30 18118127098579127220", "15803439 3 16884953021570405861", "16120349 21 18341902866454998849", "16990366 60 18408600396408870570", "16993089 31 17532383157350420875", "17138139 8 18040997302745626480", "17492 89 18339922727195993137", "17686467 74 18341603816551084752", "19303781 99 18339910606370802207", "20165401 70 18055072318908670047", "20691028 202 9367336029656444330", "20775438 99 17903627832738134835", "20843269 155 18336826399388258970", "208703 8 18409724071306356178", "21130935 74 18052822735587798619", "21307412 95 18336817594858751269", "21585483 132 17823688665192385578", "22956985 138 18411695526522258512", "23523788 1 18053634101326362256", "23569914 152 18054193719313596087", "23569914 2 13468469205789763139", "255183 451 18336828683741570644", "270888 7 9295291638031057297", "2835820 82 18122343747468373911", "32027 91 18341043129797456365", "393628 194 9727625103579060491", "406291 66 18409728469448170187", "439807 62 18408044013460262671", "5718773 13 18411417314928538059", "6201460 15 17609481740638067714", "6712543 237 16200436888195356791", "7970288 3 18410291410763690323" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54955, 10, -2 }, { 2351, 10, -2 }, { 655, 10, -2 }, { 93, 10, -2 }, { 28, 10, -1 }, { 382, 10, -2 }, { 17, 10, -2 }, { -4037, 10, -2 }, { -139, 10, -2 }, { 42, 10, -1 }, { 2, 10, -2 }, { -133, 10, -2 }, { -24, 10, -2 }, { -101, 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 { 1177302, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3031, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 114, 110, 125, 8, 122, 104, 99, 70, 69, 48, 63, 62, 42, 78, 85, 41, 117, 6, 134, 83, 17, 47, 5, 139, 108, 55, 58, 13, 124, 23, 82, 20, 19, 51, 91, 71, 119, 121, 15, 109, 140, 37, 107, 88, 40, 32, 39, 73, 79, 21, 4, 136, 90, 65, 133, 102, 25, 86, 61, 35, 98, 113, 129, 59, 77, 93, 74, 22, 9, 115, 52, 100, 33, 96, 12, 81, 84, 38, 130, 120, 3, 105, 118, 111, 44, 56, 31, 89, 123, 49, 28, 87, 11, 76, 46, 112, 94, 18, 103, 57, 106, 26, 67, 126, 101, 27, 54, 131, 64, 2, 30, 10, 53, 29, 68, 116, 60, 45, 36, 50, 24, 43, 80, 75, 66, 137, 72, 128, 92, 135, 95, 16, 97, 138, 34, 127, 132, 14, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "40", "1 -0.36", "10 -0.15", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "15 0.42", "16 -0.14", "17 -0.15", "18 0.09", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.54", "23 0.09", "24 0.3", "25 -0.15", "26 0.16", "27 -0.15", "28 0.16", "3 -0.37", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.51", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.06", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "6 0.14", "7 -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 { 8, 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 { "9", "1 1 acceptor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "3 6 8 9 hydrophobe", "6 16 17 18 19 20 21 rings", "6 5 23 25 26 27 28 rings", "6 7 10 11 12 13 14 rings" } } }, count { heavy-atom 28, 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 2 } } }