PC-Compounds ::= { { id { id cid 67136197 }, 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 }, element { s, o, o, n, n, n, n, n, 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, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 18, 19, 19, 21, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 8, 16, 20, 48, 20, 9, 10, 14, 12, 13, 16, 16, 18, 17, 20, 42, 18, 11, 26, 27, 12, 28, 29, 13, 30, 31, 32, 33, 34, 35, 15, 36, 37, 17, 38, 39, 40, 41, 19, 21, 22, 23, 43, 24, 44, 25, 45, 25, 46, 47 }, order { single, single, single, single, double, single, single, single, single, single, single, double, 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, double, single, single, single, double, single, double, single, single, 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 }, conformers { { x { { -741, 10, -4 }, { -3832, 10, -4 }, { -1921, 10, -4 }, { 30094, 10, -4 }, { 13993, 10, -4 }, { -8184, 10, -4 }, { 15297, 10, -4 }, { -1606, 10, -3 }, { 402, 10, -2 }, { 22753, 10, -4 }, { 34245, 10, -4 }, { 17843, 10, -4 }, { 2487, 10, -3 }, { 35988, 10, -4 }, { 37895, 10, -4 }, { 2007, 10, -4 }, { 24709, 10, -4 }, { -17988, 10, -4 }, { -30354, 10, -4 }, { 2866, 10, -4 }, { -41743, 10, -4 }, { -3095, 10, -3 }, { -53729, 10, -4 }, { -42933, 10, -4 }, { -54323, 10, -4 }, { 48278, 10, -4 }, { 45089, 10, -4 }, { 28803, 10, -4 }, { 13939, 10, -4 }, { 29132, 10, -4 }, { 42519, 10, -4 }, { 25716, 10, -4 }, { 9368, 10, -4 }, { 30663, 10, -4 }, { 21162, 10, -4 }, { 29513, 10, -4 }, { 45565, 10, -4 }, { 42459, 10, -4 }, { 44881, 10, -4 }, { 26637, 10, -4 }, { 20245, 10, -4 }, { 1781, 10, -3 }, { -41669, 10, -4 }, { -22228, 10, -4 }, { -62604, 10, -4 }, { -43395, 10, -4 }, { -63654, 10, -4 }, { -12693, 10, -4 } }, y { { 225, 10, -2 }, { -36454, 10, -4 }, { -15523, 10, -4 }, { -1395, 10, -4 }, { 22248, 10, -4 }, { 12702, 10, -4 }, { -31065, 10, -4 }, { 15762, 10, -4 }, { 8437, 10, -4 }, { 2157, 10, -4 }, { 19141, 10, -4 }, { 16647, 10, -4 }, { 29096, 10, -4 }, { -14719, 10, -4 }, { -21207, 10, -4 }, { 18828, 10, -4 }, { -22961, 10, -4 }, { 11258, 10, -4 }, { 4791, 10, -4 }, { -26644, 10, -4 }, { 6776, 10, -4 }, { -3454, 10, -4 }, { 518, 10, -4 }, { -9713, 10, -4 }, { -7726, 10, -4 }, { 3695, 10, -4 }, { 13039, 10, -4 }, { -32, 10, -4 }, { -4365, 10, -4 }, { 14191, 10, -4 }, { 24807, 10, -4 }, { 22778, 10, -4 }, { 17098, 10, -4 }, { 35071, 10, -4 }, { 36434, 10, -4 }, { -21235, 10, -4 }, { -14248, 10, -4 }, { -31073, 10, -4 }, { -15561, 10, -4 }, { -2813, 10, -3 }, { -13276, 10, -4 }, { -40695, 10, -4 }, { 13193, 10, -4 }, { -525, 10, -3 }, { 2075, 10, -4 }, { -16147, 10, -4 }, { -12599, 10, -4 }, { -33459, 10, -4 } }, z { { -16759, 10, -4 }, { 3731, 10, -4 }, { -4739, 10, -4 }, { 5555, 10, -4 }, { 6021, 10, -4 }, { 5392, 10, -4 }, { -6935, 10, -4 }, { -16676, 10, -4 }, { 1458, 10, -4 }, { 1782, 10, -3 }, { -7845, 10, -4 }, { 19012, 10, -4 }, { -1024, 10, -4 }, { 7033, 10, -4 }, { -6688, 10, -4 }, { -222, 10, -4 }, { -14166, 10, -4 }, { -4279, 10, -4 }, { -731, 10, -4 }, { -2879, 10, -4 }, { -8537, 10, -4 }, { 10502, 10, -4 }, { -5107, 10, -4 }, { 13934, 10, -4 }, { 613, 10, -3 }, { -4233, 10, -4 }, { 1014, 10, -3 }, { 26723, 10, -4 }, { 1839, 10, -3 }, { -16194, 10, -4 }, { -12301, 10, -4 }, { 23579, 10, -4 }, { 25966, 10, -4 }, { 614, 10, -3 }, { -8269, 10, -4 }, { 13042, 10, -4 }, { 12377, 10, -4 }, { -5157, 10, -4 }, { -12949, 10, -4 }, { -23631, 10, -4 }, { -16656, 10, -4 }, { -4917, 10, -4 }, { -17312, 10, -4 }, { 16742, 10, -4 }, { -11171, 10, -4 }, { 22671, 10, -4 }, { 8802, 10, -4 }, { 6689, 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 "04006AC500000005" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 48872, 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 { 45898, 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 { "10064457 181 18128256885634388968", "10316853 100 18335990848045813587", "11513181 2 17914622888791829911", "12035758 1 18271507750982835514", "12422481 6 18192414472153824488", "12596602 18 16486964141935432659", "12778500 126 17417264126211589739", "13402501 40 18409449163360982450", "13533116 47 18202566190119766625", "15119646 104 18271523204707897247", "15664445 248 17604160323249528044", "17492 54 18042992955099677996", "20645477 70 18335415790046347473", "20775530 9 17760661269156896142", "21197605 99 18124036994931939883", "21421861 104 17915205471409402073", "21521721 280 18200315558669827952", "23466295 7 16834335844323635630", "23559900 14 18334012770518251485", "238 59 18050248597470603508", "239999 70 17895191159864723960", "25222932 49 17241892197358719259", "4340502 62 18129658750555462728", "465052 167 17968376848774549193", "5282274 181 18268428112716840994", "6287921 2 17559967532235209711", "6443956 14 18340206284920378601", "9981440 41 15045503483125218801" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48169, 10, -2 }, { 935, 10, -2 }, { 372, 10, -2 }, { 153, 10, -2 }, { 1018, 10, -2 }, { 197, 10, -2 }, { 17, 10, -2 }, { 153, 10, -2 }, { 89, 10, -2 }, { -336, 10, -2 }, { -93, 10, -2 }, { -22, 10, -2 }, { -35, 10, -2 }, { 137, 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 { 994764, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2764, 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 { 5, 30, 36, 73, 34, 49, 31, 51, 24, 74, 77, 6, 9, 46, 12, 32, 8, 3, 37, 16, 42, 28, 43, 44, 18, 29, 60, 76, 48, 38, 69, 23, 7, 55, 50, 17, 15, 71, 26, 25, 39, 65, 40, 4, 58, 62, 61, 14, 13, 35, 21, 70, 68, 11, 45, 41, 66, 2, 10, 27, 72, 57, 59, 56, 53, 22, 52, 1, 78, 20, 64, 19, 33, 47, 63, 67, 75, 54 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "30", "1 0.18", "10 0.27", "12 0.37", "13 0.37", "14 0.27", "16 0.46", "17 0.3", "18 0.46", "19 0.05", "2 -0.65", "20 0.78", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.57", "4 -0.81", "42 0.37", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.5", "5 -0.82", "6 -0.57", "7 -0.73", "8 -0.51", "9 0.27" } }, { 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 { 84, 10, -1 } }, { 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 3 acceptor", "1 4 cation", "1 7 donor", "3 2 3 20 anion", "3 5 6 16 cation", "3 6 8 18 cation", "5 1 6 8 16 18 rings", "6 19 21 22 23 24 25 rings", "7 4 5 9 10 11 12 13 rings" } } }, count { heavy-atom 25, 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 } } }