PC-Compounds ::= { { id { id cid 69224316 }, 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 { o, o, 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, c, 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, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 10, 11, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 24, 24, 25, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30 }, aid2 { 19, 29, 20, 30, 4, 9, 17, 10, 12, 21, 14, 25, 8, 9, 10, 11, 13, 15, 14, 12, 16, 18, 21, 31, 24, 22, 32, 19, 33, 23, 34, 20, 35, 20, 36, 23, 37, 38, 26, 39, 27, 28, 27, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, single, single, single, double, double, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, 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, 49, 50 }, conformers { { x { { 2868, 10, -3 }, { 50035, 10, -4 }, { -30178, 10, -4 }, { -31707, 10, -4 }, { 20102, 10, -4 }, { -7519, 10, -4 }, { -13477, 10, -4 }, { -1753, 10, -4 }, { -1906, 10, -3 }, { -21662, 10, -4 }, { 11222, 10, -4 }, { 22006, 10, -4 }, { -3747, 10, -4 }, { -20183, 10, -4 }, { -16001, 10, -4 }, { 13576, 10, -4 }, { -38191, 10, -4 }, { 34894, 10, -4 }, { 26566, 10, -4 }, { 37237, 10, -4 }, { 7421, 10, -4 }, { -23775, 10, -4 }, { -35269, 10, -4 }, { -31309, 10, -4 }, { -5967, 10, -4 }, { -2931, 10, -3 }, { -16428, 10, -4 }, { 799, 10, -3 }, { 28877, 10, -4 }, { 56932, 10, -4 }, { -13639, 10, -4 }, { -7448, 10, -4 }, { 5443, 10, -4 }, { -4662, 10, -3 }, { 43378, 10, -4 }, { 648, 10, -3 }, { -21626, 10, -4 }, { -41255, 10, -4 }, { -414, 10, -2 }, { -37776, 10, -4 }, { -14743, 10, -4 }, { 10687, 10, -4 }, { 15143, 10, -4 }, { 8964, 10, -4 }, { 30654, 10, -4 }, { 36943, 10, -4 }, { 19253, 10, -4 }, { 66957, 10, -4 }, { 51739, 10, -4 }, { 5786, 10, -3 } }, y { { 7237, 10, -4 }, { 3392, 10, -4 }, { 15696, 10, -4 }, { 2385, 10, -4 }, { 84, 10, -4 }, { -22322, 10, -4 }, { 5818, 10, -4 }, { 3892, 10, -4 }, { 18043, 10, -4 }, { -3381, 10, -4 }, { 3808, 10, -4 }, { 1845, 10, -4 }, { 2079, 10, -4 }, { -17716, 10, -4 }, { 31501, 10, -4 }, { 561, 10, -3 }, { 26154, 10, -4 }, { 1764, 10, -4 }, { 548, 10, -3 }, { 3556, 10, -4 }, { 23, 10, -3 }, { 41483, 10, -4 }, { 38833, 10, -4 }, { -25862, 10, -4 }, { -35748, 10, -4 }, { -3962, 10, -3 }, { -44739, 10, -4 }, { -40891, 10, -4 }, { -448, 10, -3 }, { 1587, 10, -3 }, { 2074, 10, -4 }, { 3367, 10, -3 }, { 7139, 10, -4 }, { 23518, 10, -4 }, { 258, 10, -4 }, { -1241, 10, -4 }, { 51809, 10, -4 }, { 47163, 10, -4 }, { -21944, 10, -4 }, { -46342, 10, -4 }, { -55453, 10, -4 }, { -46696, 10, -4 }, { -3265, 10, -3 }, { -47234, 10, -4 }, { -1434, 10, -4 }, { -11193, 10, -4 }, { -9672, 10, -4 }, { 14105, 10, -4 }, { 22917, 10, -4 }, { 2009, 10, -3 } }, z { { 24758, 10, -4 }, { 7401, 10, -4 }, { 6539, 10, -4 }, { 8907, 10, -4 }, { -29397, 10, -4 }, { 1535, 10, -4 }, { -4431, 10, -4 }, { -12603, 10, -4 }, { -1622, 10, -4 }, { 2293, 10, -4 }, { -7307, 10, -4 }, { -16186, 10, -4 }, { -26213, 10, -4 }, { 2617, 10, -4 }, { -5099, 10, -4 }, { 6429, 10, -4 }, { 11261, 10, -4 }, { -10919, 10, -4 }, { 11424, 10, -4 }, { 2737, 10, -4 }, { -34107, 10, -4 }, { -503, 10, -4 }, { 7963, 10, -4 }, { 3968, 10, -4 }, { 1825, 10, -4 }, { 4228, 10, -4 }, { 3142, 10, -4 }, { 627, 10, -4 }, { 32895, 10, -4 }, { 7836, 10, -4 }, { -30677, 10, -4 }, { -11409, 10, -4 }, { 13482, 10, -4 }, { 17533, 10, -4 }, { -17581, 10, -4 }, { -44816, 10, -4 }, { -3026, 10, -4 }, { 11443, 10, -4 }, { 4737, 10, -4 }, { 5254, 10, -4 }, { 3325, 10, -4 }, { 9506, 10, -4 }, { -316, 10, -4 }, { -824, 10, -3 }, { 43245, 10, -4 }, { 29784, 10, -4 }, { 32371, 10, -4 }, { 11829, 10, -4 }, { 14407, 10, -4 }, { -2221, 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 "0420477C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 110767, 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 { 50896, 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 18265340508225679086", "107951 10 18272087145817211332", "11552529 35 18263628719155895386", "11582403 64 17414681351189955201", "11621639 254 12079230947126046691", "11725454 13 17774713152334484933", "12422481 6 17534898577206886090", "12522641 24 17478341834021631217", "12539773 59 17822562897721717883", "12553582 1 17833581224256420495", "12788726 201 18046084897096728591", "12930653 34 18413389830404574958", "13004483 165 18050282866898853475", "13009979 54 17897455118873112358", "13140716 1 18195257839324674153", "133893 2 17398915346653833527", "13583140 156 17988915709049448882", "13965767 371 17751644234595729140", "14178342 30 18336838536375117454", "14856354 85 18267027352947762372", "15064986 96 17467621607696290945", "15131766 46 15176625291619953043", "15219462 58 18053628578193324802", "15230672 131 18192155889823059246", "17980427 26 17764858105203375301", "20600515 1 17982749746387933891", "20642791 178 17395049476813847727", "20681651 13 17678988644013804696", "21421861 104 17111298966616778915", "21756936 100 18271228513879374808", "21796203 349 17323833391143884730", "21814621 53 18130494307274271936", "35225 105 18129644370535145426", "469060 322 18265359273597471241", "5265222 85 18120689905722555710", "550186 7 18200886179086173460", "6009941 240 18200593597872537818", "81228 2 18055664895297812335", "9981440 41 18191876621926386561" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 58572, 10, -2 }, { 748, 10, -2 }, { 544, 10, -2 }, { 246, 10, -2 }, { 764, 10, -2 }, { 367, 10, -2 }, { 103, 10, -2 }, { -445, 10, -2 }, { -39, 10, -1 }, { -801, 10, -2 }, { -138, 10, -2 }, { 257, 10, -2 }, { -38, 10, -2 }, { -1, 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 { 1319099, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3098, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 22, 11, 28, 12, 13, 25, 16, 24, 15, 8, 21, 29, 6, 14, 7, 23, 20, 19, 26, 27, 30, 3, 4, 5, 10, 9, 17, 18, 2 } } } } }, 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 0.23", "12 0.31", "13 -0.15", "14 0.36", "15 -0.11", "16 -0.15", "17 -0.18", "18 -0.15", "19 0.08", "2 -0.36", "20 0.08", "21 0.16", "22 -0.15", "23 -0.15", "24 -0.15", "25 0.17", "26 -0.15", "27 -0.15", "28 0.14", "29 0.28", "3 0.6", "30 0.28", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.71", "40 0.15", "41 0.15", "5 -0.62", "6 -0.62", "7 -0.05", "8 0.05", "9 -0.2" } }, { 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 { 4, 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 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "5 3 4 7 9 10 rings", "6 11 12 16 18 19 20 rings", "6 3 9 15 17 22 23 rings", "6 5 8 11 12 13 21 rings", "6 6 14 24 25 26 27 rings" } } }, count { heavy-atom 30, 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 1 } } }