PC-Compounds ::= { { id { id cid 24892134 }, 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 }, element { s, f, f, o, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 23, 23, 25, 25, 26, 26, 27, 28, 28, 29, 30, 30, 31, 31, 32, 32, 33 }, aid2 { 16, 21, 22, 29, 14, 15, 24, 13, 15, 18, 14, 15, 19, 13, 17, 16, 17, 24, 28, 46, 13, 14, 16, 20, 34, 35, 36, 37, 38, 39, 22, 23, 24, 40, 41, 25, 26, 42, 27, 43, 27, 44, 45, 29, 30, 31, 32, 47, 33, 48, 33, 49, 50 }, order { single, single, single, single, double, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, double, double, single, single, single, single, double, single, single } }, 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 }, conformers { { x { { -10292, 10, -4 }, { 16349, 10, -4 }, { 31415, 10, -4 }, { -37979, 10, -4 }, { -63481, 10, -4 }, { 20261, 10, -4 }, { -40769, 10, -4 }, { -50827, 10, -4 }, { -17174, 10, -4 }, { -3355, 10, -4 }, { 21618, 10, -4 }, { -27007, 10, -4 }, { -28053, 10, -4 }, { -38735, 10, -4 }, { -52454, 10, -4 }, { -14403, 10, -4 }, { -543, 10, -3 }, { -41309, 10, -4 }, { -62781, 10, -4 }, { 6105, 10, -4 }, { 1627, 10, -4 }, { 16722, 10, -4 }, { 6652, 10, -4 }, { 15536, 10, -4 }, { 27885, 10, -4 }, { 17816, 10, -4 }, { 28433, 10, -4 }, { 34534, 10, -4 }, { 39139, 10, -4 }, { 42666, 10, -4 }, { 51878, 10, -4 }, { 55404, 10, -4 }, { 6001, 10, -3 }, { -34877, 10, -4 }, { -37914, 10, -4 }, { -51476, 10, -4 }, { -69612, 10, -4 }, { -6062, 10, -3 }, { -67755, 10, -4 }, { -103, 10, -3 }, { 137, 10, -3 }, { -1407, 10, -4 }, { 36159, 10, -4 }, { 18259, 10, -4 }, { 37134, 10, -4 }, { 16359, 10, -4 }, { 39816, 10, -4 }, { 55457, 10, -4 }, { 61742, 10, -4 }, { 69924, 10, -4 } }, y { { 27713, 10, -4 }, { -4346, 10, -4 }, { -2332, 10, -4 }, { 26387, 10, -4 }, { -11034, 10, -4 }, { 33822, 10, -4 }, { -1374, 10, -3 }, { 7843, 10, -4 }, { -1617, 10, -3 }, { 2887, 10, -4 }, { 17751, 10, -4 }, { 5509, 10, -4 }, { -8107, 10, -4 }, { 14276, 10, -4 }, { -6056, 10, -4 }, { 10543, 10, -4 }, { -10203, 10, -4 }, { -28201, 10, -4 }, { 16195, 10, -4 }, { -18773, 10, -4 }, { 3095, 10, -3 }, { -15482, 10, -4 }, { -30394, 10, -4 }, { 27738, 10, -4 }, { -23814, 10, -4 }, { -38726, 10, -4 }, { -35434, 10, -4 }, { 12253, 10, -4 }, { 2213, 10, -4 }, { 16906, 10, -4 }, { -3172, 10, -4 }, { 11519, 10, -4 }, { 148, 10, -3 }, { -30902, 10, -4 }, { -33267, 10, -4 }, { -31556, 10, -4 }, { 13327, 10, -4 }, { 26875, 10, -4 }, { 14207, 10, -4 }, { 25415, 10, -4 }, { 41613, 10, -4 }, { -33189, 10, -4 }, { -21237, 10, -4 }, { -4776, 10, -3 }, { -4191, 10, -3 }, { 13727, 10, -4 }, { 24618, 10, -4 }, { -10996, 10, -4 }, { 15125, 10, -4 }, { -2721, 10, -4 } }, z { { -7812, 10, -4 }, { -2016, 10, -3 }, { 24606, 10, -4 }, { -2929, 10, -4 }, { 6536, 10, -4 }, { -9138, 10, -4 }, { 3047, 10, -4 }, { 1836, 10, -4 }, { -657, 10, -4 }, { -5618, 10, -4 }, { 7943, 10, -4 }, { -1933, 10, -4 }, { 103, 10, -4 }, { -1124, 10, -4 }, { 3994, 10, -4 }, { -4775, 10, -4 }, { -3479, 10, -4 }, { 5093, 10, -4 }, { 2777, 10, -4 }, { -427, 10, -3 }, { 5465, 10, -4 }, { -12697, 10, -4 }, { 3425, 10, -4 }, { 432, 10, -4 }, { -1343, 10, -3 }, { 2694, 10, -4 }, { -5734, 10, -4 }, { 6117, 10, -4 }, { 14634, 10, -4 }, { -4217, 10, -4 }, { 12819, 10, -4 }, { -6034, 10, -4 }, { 2485, 10, -4 }, { 1353, 10, -3 }, { -3998, 10, -4 }, { 7308, 10, -4 }, { -5284, 10, -4 }, { 2032, 10, -4 }, { 12325, 10, -4 }, { 14518, 10, -4 }, { 7937, 10, -4 }, { 10168, 10, -4 }, { -19976, 10, -4 }, { 8705, 10, -4 }, { -6292, 10, -4 }, { 15669, 10, -4 }, { -11228, 10, -4 }, { 19447, 10, -4 }, { -14083, 10, -4 }, { 1066, 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 "017BD2E600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 930303, 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 { 50777, 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 { "10939801 23 18264763428558250656", "11963148 33 18409158931030909883", "12422481 6 18343300409366698215", "12925494 130 18197491836188538833", "13140716 1 18340761666946388521", "13402501 40 18411982459984462600", "14790565 3 18265902530366346844", "14955137 171 18342176704362568008", "1601671 61 18413105065662198696", "16112460 7 17985277266302488081", "16728300 4 17752176450327481890", "19591789 44 18266458904455084997", "1979834 28 18201998828733889258", "20028762 73 18056757860900122839", "20691752 17 18193298307661600888", "20721686 56 18338798905504286467", "20775438 99 17616217340315954493", "20905425 154 18057322787070554876", "21033648 29 17773297119456019280", "21792934 111 18335709287622710241", "21859007 373 17242722088430718973", "23559900 14 18338242574295798727", "3298306 158 18343298184447038308", "350125 39 18337392754786782205", "3680242 22 18335424538741495656", "392239 28 18338520712109521434", "4093350 32 17131560427722581909", "465052 167 18187928421182641136", "5104073 3 18337966576104134171", "5265222 85 18194411206650431844", "5776283 40 18194418899485257988", "59755656 215 18413390921173274453", "6823239 73 18340489946029986386" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 62591, 10, -2 }, { 1275, 10, -2 }, { 444, 10, -2 }, { 122, 10, -2 }, { 783, 10, -2 }, { 128, 10, -2 }, { 15, 10, -2 }, { -177, 10, -2 }, { 306, 10, -2 }, { -115, 10, -2 }, { -5, 10, -1 }, { -138, 10, -2 }, { 13, 10, -2 }, { 82, 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 { 1362651, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3457, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 12, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 2, 29, 48, 5, 66, 87, 100, 56, 1, 63, 75, 24, 80, 85, 39, 17, 26, 76, 43, 13, 103, 99, 3, 44, 84, 98, 40, 74, 61, 91, 90, 62, 38, 68, 65, 50, 104, 15, 22, 93, 49, 53, 35, 16, 23, 45, 47, 7, 14, 58, 106, 11, 82, 57, 18, 73, 102, 27, 95, 32, 9, 83, 46, 59, 72, 89, 70, 105, 34, 92, 54, 30, 28, 8, 25, 31, 6, 37, 12, 107, 67, 78, 101, 19, 10, 33, 42, 55, 88, 97, 81, 20, 96, 94, 4, 52, 36, 41, 71, 79, 77, 21, 51, 69, 60, 64, 86 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "41", "1 -0.33", "10 -0.62", "11 -0.55", "12 0.09", "13 0.43", "14 0.54", "15 0.69", "16 0.41", "17 0.62", "18 0.3", "19 0.3", "2 -0.19", "21 0.29", "22 0.19", "23 -0.15", "24 0.57", "25 -0.15", "26 -0.15", "27 -0.15", "28 0.12", "29 0.19", "3 -0.19", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "4 -0.57", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.37", "47 0.15", "48 0.15", "49 0.15", "5 -0.57", "50 0.15", "6 -0.57", "7 -0.48", "8 -0.42", "9 -0.62" } }, { 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 10 acceptor", "1 11 donor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 9 10 17 cation", "6 20 22 23 25 26 27 rings", "6 28 29 30 31 32 33 rings", "6 7 8 12 13 14 15 rings", "6 9 10 12 13 16 17 rings" } } }, count { heavy-atom 33, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }