PC-Compounds ::= { { id { id cid 22641 }, 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 }, element { o, o, o, o, n, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 19, 21, 21, 21, 23, 24, 24, 24 }, aid2 { 18, 23, 20, 22, 23, 9, 10, 12, 11, 15, 12, 22, 20, 22, 37, 11, 13, 18, 25, 26, 17, 15, 14, 27, 16, 19, 20, 17, 21, 28, 29, 30, 31, 32, 33, 34, 35, 36, 24, 38, 39, 40 }, order { single, single, double, double, double, single, single, single, single, double, double, 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 } }, 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 }, conformers { { x { { -18263, 10, -4 }, { -11555, 10, -4 }, { -43264, 10, -4 }, { -18301, 10, -4 }, { 306, 10, -4 }, { 6934, 10, -4 }, { -22013, 10, -4 }, { -27764, 10, -4 }, { 1363, 10, -3 }, { -2754, 10, -4 }, { 1668, 10, -3 }, { -9494, 10, -4 }, { 24107, 10, -4 }, { 37139, 10, -4 }, { -5295, 10, -4 }, { 39992, 10, -4 }, { 29802, 10, -4 }, { -667, 10, -3 }, { 47854, 10, -4 }, { -15112, 10, -4 }, { 53824, 10, -4 }, { -31497, 10, -4 }, { -23059, 10, -4 }, { -35228, 10, -4 }, { -11285, 10, -4 }, { 5214, 10, -4 }, { 22355, 10, -4 }, { 31944, 10, -4 }, { -891, 10, -3 }, { 1447, 10, -4 }, { 43998, 10, -4 }, { 52191, 10, -4 }, { 55745, 10, -4 }, { 54324, 10, -4 }, { 60766, 10, -4 }, { 57246, 10, -4 }, { -3509, 10, -3 }, { -32659, 10, -4 }, { -43067, 10, -4 }, { -38932, 10, -4 } }, y { { -22741, 10, -4 }, { 38995, 10, -4 }, { 13182, 10, -4 }, { -42738, 10, -4 }, { -3376, 10, -4 }, { 20246, 10, -4 }, { 5048, 10, -4 }, { 26073, 10, -4 }, { -1244, 10, -4 }, { -15674, 10, -4 }, { 10588, 10, -4 }, { 606, 10, -3 }, { -10311, 10, -4 }, { -7736, 10, -4 }, { 18373, 10, -4 }, { 3962, 10, -4 }, { 13078, 10, -4 }, { -2678, 10, -3 }, { -1773, 10, -3 }, { 29071, 10, -4 }, { 6953, 10, -4 }, { 14596, 10, -4 }, { -31734, 10, -4 }, { -26162, 10, -4 }, { -13767, 10, -4 }, { -188, 10, -2 }, { -19682, 10, -4 }, { 22274, 10, -4 }, { -35878, 10, -4 }, { -28897, 10, -4 }, { -26357, 10, -4 }, { -21555, 10, -4 }, { -13243, 10, -4 }, { 16551, 10, -4 }, { 7542, 10, -4 }, { -739, 10, -4 }, { 32833, 10, -4 }, { -16897, 10, -4 }, { -24372, 10, -4 }, { -3337, 10, -3 } }, z { { -593, 10, -4 }, { -11123, 10, -4 }, { 9864, 10, -4 }, { -12163, 10, -4 }, { 89, 10, -2 }, { -5269, 10, -4 }, { 9429, 10, -4 }, { -542, 10, -4 }, { 4731, 10, -4 }, { 1619, 10, -3 }, { -2303, 10, -4 }, { 6053, 10, -4 }, { 7212, 10, -4 }, { 288, 10, -3 }, { -1496, 10, -4 }, { -4033, 10, -4 }, { -6609, 10, -4 }, { 6573, 10, -4 }, { 5801, 10, -4 }, { -5002, 10, -4 }, { -8789, 10, -4 }, { 6456, 10, -4 }, { -9712, 10, -4 }, { -16457, 10, -4 }, { 22841, 10, -4 }, { 23009, 10, -4 }, { 12403, 10, -4 }, { -12025, 10, -4 }, { 12261, 10, -4 }, { -479, 10, -4 }, { 11344, 10, -4 }, { -3496, 10, -4 }, { 11923, 10, -4 }, { -14049, 10, -4 }, { -343, 10, -4 }, { -15788, 10, -4 }, { -2511, 10, -4 }, { -21655, 10, -4 }, { -9055, 10, -4 }, { -23802, 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 "0000587100000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 632924, 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 { 45775, 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 { "10871710 139 18337120080430111166", "11578080 2 17702659007455885992", "12035759 4 18262215764841091351", "12422481 6 18126879077965650123", "12553582 1 18119817064819203298", "12715332 25 18339924797068880666", "12788726 201 18336819879306364786", "13004483 165 18197201745269847334", "13140716 1 18043827591578478008", "14508225 48 18194117649603098252", "14790565 3 18265062335842143681", "15042514 8 18334304157941566043", "15131766 46 15215586812719709982", "15196674 1 17969511411504431144", "19591789 44 18118124667246991216", "20261772 1 18409459076292785817", "20602899 9 17987528000304478234", "20775438 99 17621549142834734013", "21033648 29 17982989190957566136", "21267235 1 17897742976397662848", "21524375 3 18191030010277106408", "21634736 98 18122339357425293119", "221357 26 17975677696426014159", "22620623 9 18199767958496336678", "23419403 2 17042266021064997625", "25147074 1 18186796990280892346", "266924 87 17761776569068510981", "2748010 2 17830180099651845672", "3027735 51 17988923374891742455", "38695281 34 18052255086085268425", "46194498 28 16530008592266783149", "5104073 3 17969511398904613464", "6438718 38 18272375299331177167", "69090 78 18335707096229390888", "7164475 11 18338506534649401790", "7364860 26 17400076374971543968", "7471813 234 17980194515576839606", "81228 2 18192984035839695865" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45051, 10, -2 }, { 794, 10, -2 }, { 454, 10, -2 }, { 125, 10, -2 }, { 761, 10, -2 }, { 124, 10, -2 }, { 7, 10, -2 }, { 108, 10, -2 }, { 123, 10, -2 }, { -539, 10, -2 }, { 189, 10, -2 }, { -64, 10, -2 }, { 59, 10, -2 }, { -206, 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 { 973984, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2438, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 8, 7, 5, 6, 9, 4, 3, 10, 11, 12, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.43", "10 0.37", "11 0.18", "12 0.5", "13 -0.15", "14 -0.14", "15 0.45", "16 -0.14", "17 -0.15", "18 0.28", "19 0.14", "2 -0.57", "20 0.63", "21 0.14", "22 0.84", "23 0.66", "24 0.06", "27 0.15", "28 0.15", "3 -0.57", "37 0.37", "4 -0.57", "5 -0.52", "6 -0.63", "7 -0.66", "8 -0.49", "9 0.1" } }, { 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 { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "1 7 donor", "1 8 donor", "6 5 6 9 11 12 15 rings", "6 7 8 12 15 20 22 rings", "6 9 11 13 14 16 17 rings" } } }, count { heavy-atom 24, 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 3 } } }