PC-Compounds ::= { { id { id cid 63020316 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 15, 15, 15 }, aid2 { 11, 14, 10, 29, 10, 13, 14, 6, 7, 8, 10, 9, 16, 17, 11, 18, 19, 20, 21, 22, 12, 23, 24, 13, 25, 26, 27, 28, 15, 30, 31, 32 }, order { single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 7, bottom 8, below 10, parity any, 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 }, conformers { { x { { 21768, 10, -4 }, { -2691, 10, -3 }, { -33866, 10, -4 }, { 33718, 10, -4 }, { -12523, 10, -4 }, { -12525, 10, -4 }, { -907, 10, -4 }, { -11503, 10, -4 }, { -24559, 10, -4 }, { -25545, 10, -4 }, { 13189, 10, -4 }, { -24017, 10, -4 }, { 2111, 10, -3 }, { 35169, 10, -4 }, { 47399, 10, -4 }, { -12178, 10, -4 }, { -3392, 10, -4 }, { -1593, 10, -4 }, { -2318, 10, -4 }, { -316, 10, -3 }, { -10081, 10, -4 }, { -20638, 10, -4 }, { -33944, 10, -4 }, { -24715, 10, -4 }, { -14906, 10, -4 }, { -24236, 10, -4 }, { -32612, 10, -4 }, { 1819, 10, -3 }, { -35161, 10, -4 }, { 5166, 10, -3 }, { 4528, 10, -3 }, { 55019, 10, -4 } }, y { { -4263, 10, -4 }, { 8811, 10, -4 }, { 1639, 10, -3 }, { 5288, 10, -4 }, { 4316, 10, -4 }, { -11085, 10, -4 }, { 11044, 10, -4 }, { 7066, 10, -4 }, { -18703, 10, -4 }, { 10307, 10, -4 }, { 6951, 10, -4 }, { -33455, 10, -4 }, { 10902, 10, -4 }, { -2862, 10, -4 }, { -10707, 10, -4 }, { -12945, 10, -4 }, { -15489, 10, -4 }, { 21939, 10, -4 }, { 9482, 10, -4 }, { 1651, 10, -4 }, { 17764, 10, -4 }, { 4118, 10, -4 }, { -145, 10, -2 }, { -17834, 10, -4 }, { -38138, 10, -4 }, { -34776, 10, -4 }, { -38744, 10, -4 }, { 17942, 10, -4 }, { 12949, 10, -4 }, { -8037, 10, -4 }, { -21448, 10, -4 }, { -8767, 10, -4 } }, z { { 11989, 10, -4 }, { 17012, 10, -4 }, { -3053, 10, -4 }, { -8849, 10, -4 }, { -2114, 10, -4 }, { 411, 10, -4 }, { 584, 10, -3 }, { -17236, 10, -4 }, { -5362, 10, -4 }, { 3584, 10, -4 }, { 2252, 10, -4 }, { -1645, 10, -4 }, { -8324, 10, -4 }, { 1361, 10, -4 }, { 4136, 10, -4 }, { 1123, 10, -3 }, { -3783, 10, -4 }, { 4487, 10, -4 }, { 16624, 10, -4 }, { -21807, 10, -4 }, { -19152, 10, -4 }, { -22515, 10, -4 }, { -1599, 10, -4 }, { -16277, 10, -4 }, { -5502, 10, -4 }, { 9219, 10, -4 }, { -5882, 10, -4 }, { -16003, 10, -4 }, { 20331, 10, -4 }, { 1386, 10, -3 }, { 4065, 10, -4 }, { -3485, 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 "03C19D1C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 22766, 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 { 40841, 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 { "11769659 78 18337106881995344238", "12346177 29 18272643550071662247", "124424 183 17203602649761294992", "12500047 106 18341323397165520864", "12824470 246 18264201577061116602", "12932764 1 17822282479586614288", "13296908 3 17632574989592556528", "13538477 17 18411984667334201056", "14115302 16 18412265008576656544", "14178342 30 18338780287200710962", "14577589 140 18187086113766227457", "14965852 173 18411417345098524744", "15099037 8 18263923405072161334", "15279307 12 18334573499540934162", "15309172 13 18337959969827085073", "15775835 57 18113339691406058684", "16752209 62 18340751737424994943", "16945 1 18201450133497647217", "18186145 218 15213022656988048792", "18522851 12 18262249884082123494", "19422 9 18335706087059658766", "20279233 1 15985100799954188940", "20602899 9 18266436777400859023", "20645476 183 18335415721405725755", "21501502 16 18336551637102514684", "23402539 116 18060129908960432477", "23500284 5 18194968671608459707", "23532345 11 18198603579608068258", "23559900 14 18273207574726789114", "23598291 2 18114185258934628892", "53748568 43 18113614573465616898", "53777708 50 18264496246530639068", "568465 68 17060344071364202974", "58051976 100 18260265248097614159", "633830 44 16805328786378505540", "6992083 37 18334583425215590861", "74978 22 18412821404209686632", "9939556 21 18333735740663672580" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 29582, 10, -2 }, { 696, 10, -2 }, { 232, 10, -2 }, { 124, 10, -2 }, { 595, 10, -2 }, { 218, 10, -2 }, { -1, 10, -2 }, { 174, 10, -2 }, { -32, 10, -2 }, { -275, 10, -2 }, { 19, 10, -2 }, { -23, 10, -2 }, { -35, 10, -2 }, { -8, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 578313, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1811, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 122, 93, 134, 131, 138, 71, 39, 176, 12, 145, 177, 165, 77, 105, 48, 45, 139, 172, 81, 36, 156, 140, 161, 149, 79, 153, 118, 76, 108, 124, 130, 99, 169, 146, 98, 19, 119, 174, 120, 72, 178, 154, 150, 75, 56, 65, 125, 83, 136, 102, 128, 46, 92, 87, 166, 137, 113, 3, 147, 70, 173, 51, 143, 103, 110, 49, 42, 175, 148, 167, 114, 88, 171, 66, 82, 97, 115, 151, 69, 59, 89, 101, 109, 142, 18, 47, 60, 34, 57, 37, 159, 95, 158, 32, 116, 53, 15, 117, 107, 41, 132, 30, 106, 55, 155, 61, 127, 9, 170, 29, 163, 44, 62, 90, 26, 133, 22, 28, 64, 14, 144, 63, 164, 33, 84, 31, 24, 73, 104, 6, 135, 80, 96, 91, 38, 67, 40, 27, 111, 152, 121, 86, 50, 25, 35, 13, 68, 16, 162, 10, 2, 168, 4, 43, 94, 20, 54, 23, 141, 78, 52, 7, 74, 123, 85, 58, 21, 157, 112, 5, 160, 17, 100, 129, 11, 126, 8 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.08", "10 0.66", "11 -0.14", "13 0.08", "14 0.2", "15 0.18", "2 -0.65", "28 0.15", "29 0.5", "3 -0.57", "4 -0.57", "5 0.06", "7 0.18" } }, { 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 { 5, 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 { "8", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 8 hydrophobe", "3 2 3 10 anion", "4 5 6 7 9 hydrophobe", "5 1 4 11 13 14 rings" } } }, count { heavy-atom 15, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }