PC-Compounds ::= { { id { id cid 69378581 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 14, 16, 16, 17, 18, 19, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30 }, aid2 { 9, 44, 10, 15, 33, 14, 18, 19, 14, 15, 18, 21, 15, 24, 21, 25, 9, 10, 11, 13, 31, 12, 16, 32, 17, 34, 35, 36, 37, 20, 17, 38, 39, 22, 40, 41, 42, 24, 43, 23, 25, 45, 26, 27, 46, 47, 28, 48, 29, 49, 30, 50, 30, 51, 52 }, order { single, single, single, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 13, bottom 8, below 31, 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 }, conformers { { x { { 7255, 10, -3 }, { 32011, 10, -4 }, { -7602, 10, -4 }, { 12448, 10, -4 }, { -28518, 10, -4 }, { 14167, 10, -4 }, { -48847, 10, -4 }, { 54006, 10, -4 }, { 60699, 10, -4 }, { 40118, 10, -4 }, { 61886, 10, -4 }, { 34109, 10, -4 }, { 64415, 10, -4 }, { -54, 10, -4 }, { 18895, 10, -4 }, { 55878, 10, -4 }, { 41989, 10, -4 }, { -21697, 10, -4 }, { 306, 10, -4 }, { -6048, 10, -4 }, { -41863, 10, -4 }, { -27663, 10, -4 }, { -49517, 10, -4 }, { 1611, 10, -4 }, { -41402, 10, -4 }, { -61477, 10, -4 }, { -44939, 10, -4 }, { -6886, 10, -3 }, { -5232, 10, -3 }, { -6428, 10, -3 }, { 54389, 10, -4 }, { 72731, 10, -4 }, { 36425, 10, -4 }, { 234, 10, -2 }, { 71591, 10, -4 }, { 69252, 10, -4 }, { 55622, 10, -4 }, { 62014, 10, -4 }, { 37323, 10, -4 }, { 5188, 10, -4 }, { -5441, 10, -4 }, { 8043, 10, -4 }, { -15948, 10, -4 }, { 76562, 10, -4 }, { -22374, 10, -4 }, { -2224, 10, -4 }, { -46987, 10, -4 }, { -65264, 10, -4 }, { -35709, 10, -4 }, { -78162, 10, -4 }, { -48769, 10, -4 }, { -70026, 10, -4 } }, y { { -5085, 10, -4 }, { -10132, 10, -4 }, { 15307, 10, -4 }, { 2639, 10, -4 }, { 5469, 10, -4 }, { -19172, 10, -4 }, { 18142, 10, -4 }, { -1912, 10, -4 }, { -11196, 10, -4 }, { -1637, 10, -4 }, { 6579, 10, -4 }, { 7131, 10, -4 }, { -24599, 10, -4 }, { 3556, 10, -4 }, { -8824, 10, -4 }, { 15347, 10, -4 }, { 15622, 10, -4 }, { 16155, 10, -4 }, { 26926, 10, -4 }, { -6332, 10, -4 }, { 7126, 10, -4 }, { 28014, 10, -4 }, { -4138, 10, -4 }, { -17586, 10, -4 }, { 28439, 10, -4 }, { -1996, 10, -4 }, { -17139, 10, -4 }, { -12854, 10, -4 }, { -27996, 10, -4 }, { -25854, 10, -4 }, { -12939, 10, -4 }, { 6482, 10, -4 }, { -18713, 10, -4 }, { 7357, 10, -4 }, { -23205, 10, -4 }, { -31124, 10, -4 }, { -29754, 10, -4 }, { 21918, 10, -4 }, { 22364, 10, -4 }, { 24859, 10, -4 }, { 36104, 10, -4 }, { 29227, 10, -4 }, { -5596, 10, -4 }, { -1133, 10, -3 }, { 36507, 10, -4 }, { -2586, 10, -3 }, { 373, 10, -2 }, { 8016, 10, -4 }, { -19143, 10, -4 }, { -1119, 10, -3 }, { -38121, 10, -4 }, { -34309, 10, -4 } }, z { { -10819, 10, -4 }, { -2505, 10, -4 }, { -7107, 10, -4 }, { -4669, 10, -4 }, { -1379, 10, -4 }, { -14771, 10, -4 }, { -4011, 10, -4 }, { 3987, 10, -4 }, { -5617, 10, -4 }, { 5251, 10, -4 }, { 11756, 10, -4 }, { 14284, 10, -4 }, { 774, 10, -4 }, { -9657, 10, -4 }, { -7566, 10, -4 }, { 2079, 10, -3 }, { 22055, 10, -4 }, { -5995, 10, -4 }, { -2827, 10, -4 }, { -17189, 10, -4 }, { -656, 10, -4 }, { -9766, 10, -4 }, { 423, 10, -3 }, { -19451, 10, -4 }, { -8547, 10, -4 }, { 11081, 10, -4 }, { 2088, 10, -4 }, { 15791, 10, -4 }, { 6798, 10, -4 }, { 13651, 10, -4 }, { -14395, 10, -4 }, { 11088, 10, -4 }, { -5627, 10, -4 }, { 15988, 10, -4 }, { 8941, 10, -4 }, { -6574, 10, -4 }, { 4761, 10, -4 }, { 26884, 10, -4 }, { 29178, 10, -4 }, { 6777, 10, -4 }, { -128, 10, -3 }, { -10251, 10, -4 }, { -21499, 10, -4 }, { -17102, 10, -4 }, { -13891, 10, -4 }, { -25326, 10, -4 }, { -11369, 10, -4 }, { 12994, 10, -4 }, { -3298, 10, -4 }, { 21145, 10, -4 }, { 5114, 10, -4 }, { 17318, 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 "0422A21500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1195251, 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 { 50883, 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 { "10 15 18343299288237861042", "10319926 262 18336257955654565112", "10447042 23 13334735709407651314", "105312 117 11024110941188980361", "11475781 23 9727639405998886674", "12166972 35 16226050050271474343", "12218070 45 17631452457489727495", "12422481 6 18201157766826343079", "12440610 7 17973718074499530413", "12616971 3 16200428074568750992", "12758862 56 18126835012266038930", "13782708 43 18341048524012934862", "14068700 675 17313101999370234621", "14955137 171 18343299288423165904", "15183329 4 10375879575555330726", "15328829 1 17096100181052300854", "17913733 40 17561082505655339799", "18608769 82 18411136961755936630", "19611394 137 18410015446214021088", "21033648 29 17916281914599286240", "21315759 148 18409441488649764880", "21315759 40 15123213412832639820", "21458453 9 18192716858619437129", "21781051 124 18271537412190830190", "21792961 116 17988086574778254790", "22122407 14 16702018630983760017", "2303208 19 18342738503364759816", "23559900 14 18191589635952123524", "23569914 152 11461742948178995401", "2747138 104 18335986453597294665", "2838139 119 14692572121592799043", "3009799 131 11241970395313694934", "3178227 256 17917996058107271362", "3383291 50 17749957777602163707", "3882209 13 17549809432639383415", "392239 28 17275106167290316339", "397830 11 18412259571026766768", "4073 2 18337670810958754785", "4144715 1 18051416167371658308", "49967989 163 17023485116953879275", "50009960 94 17756707800055764403", "5104073 3 18341048497720404811" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58163, 10, -2 }, { 1987, 10, -2 }, { 312, 10, -2 }, { 177, 10, -2 }, { 572, 10, -2 }, { 48, 10, -2 }, { 35, 10, -2 }, { -876, 10, -2 }, { 952, 10, -2 }, { -341, 10, -2 }, { -28, 10, -2 }, { 93, 10, -2 }, { -4, 10, -2 }, { 426, 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 { 1271509, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3107, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 42, 54, 36, 81, 111, 82, 103, 69, 106, 90, 26, 63, 91, 11, 58, 66, 28, 57, 38, 121, 4, 41, 72, 94, 56, 65, 59, 114, 113, 122, 100, 97, 89, 119, 95, 61, 5, 37, 99, 30, 62, 120, 6, 33, 105, 101, 35, 109, 70, 80, 79, 23, 68, 110, 64, 44, 83, 10, 118, 102, 67, 19, 86, 117, 75, 96, 18, 71, 34, 107, 60, 112, 124, 47, 9, 27, 8, 78, 15, 52, 108, 7, 22, 74, 32, 46, 13, 25, 31, 40, 93, 20, 116, 104, 77, 87, 85, 55, 43, 98, 115, 76, 39, 24, 51, 21, 45, 73, 48, 2, 50, 17, 53, 29, 16, 88, 92, 84, 49, 123, 3, 14, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "43", "1 -0.68", "10 0.1", "11 -0.15", "12 -0.15", "14 0.41", "15 0.72", "16 -0.15", "17 -0.15", "18 0.41", "19 0.37", "2 -0.6", "20 -0.15", "21 0.62", "22 -0.15", "24 0.16", "25 0.16", "26 -0.15", "27 -0.15", "28 -0.15", "29 -0.15", "3 -0.57", "30 -0.15", "32 0.15", "33 0.4", "34 0.15", "38 0.15", "39 0.15", "4 -0.62", "43 0.15", "44 0.4", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 -0.62", "50 0.15", "51 0.15", "52 0.15", "6 -0.62", "7 -0.62", "8 -0.14", "9 0.42" } }, { 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 { 6, 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 { "10", "1 1 acceptor", "1 1 donor", "1 2 donor", "3 3 5 18 cation", "3 5 7 21 cation", "4 2 4 6 15 cation", "6 23 26 27 28 29 30 rings", "6 4 6 14 15 20 24 rings", "6 5 7 18 21 22 25 rings", "6 8 10 11 12 16 17 rings" } } }, count { heavy-atom 30, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }