PC-Compounds ::= { { id { id cid 56589109 }, 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, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, element { o, o, o, 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, 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, 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, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 29, 30, 30, 30, 31 }, aid2 { 13, 52, 20, 26, 20, 7, 10, 11, 8, 19, 20, 8, 10, 13, 32, 9, 12, 33, 9, 34, 35, 36, 37, 38, 14, 39, 40, 15, 16, 17, 41, 15, 42, 43, 18, 21, 44, 45, 46, 47, 22, 48, 49, 50, 51, 22, 23, 53, 24, 25, 27, 28, 29, 54, 30, 55, 56, 31, 57, 58, 59, 60, 31, 61, 62, 63, 64, 65 }, order { 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, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 8, top 10, bottom 13, below 32, parity clockwise, type tetrahedral }, tetrahedral { center 7, above 4, top 9, bottom 12, below 33, parity clockwise, type tetrahedral }, tetrahedral { center 8, above 5, top 9, bottom 6, below 34, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 1, top 17, bottom 6, below 41, parity counterclockwise, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65 }, conformers { { x { { -42608, 10, -4 }, { -43459, 10, -4 }, { -44064, 10, -4 }, { -11423, 10, -4 }, { -29005, 10, -4 }, { -31955, 10, -4 }, { -3342, 10, -4 }, { -23882, 10, -4 }, { -8911, 10, -4 }, { -2554, 10, -3 }, { -5885, 10, -4 }, { 11624, 10, -4 }, { -33269, 10, -4 }, { 765, 10, -3 }, { 16798, 10, -4 }, { 20649, 10, -4 }, { -37867, 10, -4 }, { 30554, 10, -4 }, { -22994, 10, -4 }, { -3927, 10, -3 }, { 3434, 10, -3 }, { 39284, 10, -4 }, { 43408, 10, -4 }, { 46535, 10, -4 }, { 49049, 10, -4 }, { -53915, 10, -4 }, { 55305, 10, -4 }, { 40684, 10, -4 }, { 57819, 10, -4 }, { -57257, 10, -4 }, { 60947, 10, -4 }, { -42084, 10, -4 }, { -4426, 10, -4 }, { -24762, 10, -4 }, { -6608, 10, -4 }, { -3698, 10, -4 }, { -31209, 10, -4 }, { -26228, 10, -4 }, { -4905, 10, -4 }, { -12436, 10, -4 }, { -23723, 10, -4 }, { 6219, 10, -4 }, { 12332, 10, -4 }, { 17043, 10, -4 }, { -46866, 10, -4 }, { -40693, 10, -4 }, { -30116, 10, -4 }, { 34519, 10, -4 }, { -21465, 10, -4 }, { -29379, 10, -4 }, { -13422, 10, -4 }, { -43148, 10, -4 }, { 49907, 10, -4 }, { 46729, 10, -4 }, { -62781, 10, -4 }, { -50558, 10, -4 }, { 57858, 10, -4 }, { 29764, 10, -4 }, { 43595, 10, -4 }, { 44178, 10, -4 }, { 62212, 10, -4 }, { -48434, 10, -4 }, { -60444, 10, -4 }, { -65232, 10, -4 }, { 67775, 10, -4 } }, y { { -5771, 10, -4 }, { 19391, 10, -4 }, { 31854, 10, -4 }, { -22641, 10, -4 }, { 1406, 10, -3 }, { -9626, 10, -4 }, { -10462, 10, -4 }, { 3369, 10, -4 }, { 112, 10, -3 }, { -20626, 10, -4 }, { -34216, 10, -4 }, { -12739, 10, -4 }, { -14201, 10, -4 }, { -37755, 10, -4 }, { -25839, 10, -4 }, { -1991, 10, -4 }, { -28615, 10, -4 }, { -27931, 10, -4 }, { 15603, 10, -4 }, { 22579, 10, -4 }, { -4167, 10, -4 }, { -17128, 10, -4 }, { 7089, 10, -4 }, { 1301, 10, -3 }, { 12004, 10, -4 }, { 27535, 10, -4 }, { 23847, 10, -4 }, { 8011, 10, -4 }, { 22842, 10, -4 }, { 2263, 10, -3 }, { 28764, 10, -4 }, { -7784, 10, -4 }, { -7724, 10, -4 }, { 6417, 10, -4 }, { -1149, 10, -4 }, { 10481, 10, -4 }, { -29975, 10, -4 }, { -17615, 10, -4 }, { -32185, 10, -4 }, { -42948, 10, -4 }, { -13606, 10, -4 }, { -41832, 10, -4 }, { -45559, 10, -4 }, { 8223, 10, -4 }, { -30335, 10, -4 }, { -31012, 10, -4 }, { -35784, 10, -4 }, { -38034, 10, -4 }, { 6278, 10, -4 }, { 21991, 10, -4 }, { 20797, 10, -4 }, { -8612, 10, -4 }, { -19003, 10, -4 }, { 7516, 10, -4 }, { 2683, 10, -3 }, { 37955, 10, -4 }, { 28586, 10, -4 }, { 8785, 10, -4 }, { -2388, 10, -4 }, { 13845, 10, -4 }, { 26671, 10, -4 }, { 23099, 10, -4 }, { 12157, 10, -4 }, { 28639, 10, -4 }, { 37202, 10, -4 } }, z { { 21888, 10, -4 }, { -9835, 10, -4 }, { 9313, 10, -4 }, { -4359, 10, -4 }, { 7318, 10, -4 }, { 71, 10, -3 }, { -7024, 10, -4 }, { -894, 10, -4 }, { 1588, 10, -4 }, { -7923, 10, -4 }, { -11426, 10, -4 }, { -4844, 10, -4 }, { 15318, 10, -4 }, { -5311, 10, -4 }, { -4332, 10, -4 }, { -421, 10, -3 }, { 1619, 10, -3 }, { -2504, 10, -4 }, { 20568, 10, -4 }, { 2814, 10, -4 }, { -2512, 10, -4 }, { -1581, 10, -4 }, { -1761, 10, -4 }, { 10474, 10, -4 }, { -13533, 10, -4 }, { -15267, 10, -4 }, { 10938, 10, -4 }, { 23294, 10, -4 }, { -13069, 10, -4 }, { -29193, 10, -4 }, { -833, 10, -4 }, { -3148, 10, -4 }, { -17627, 10, -4 }, { -11409, 10, -4 }, { 12063, 10, -4 }, { -745, 10, -4 }, { -7406, 10, -4 }, { -18481, 10, -4 }, { -22174, 10, -4 }, { -10349, 10, -4 }, { 2062, 10, -3 }, { 4778, 10, -4 }, { -11431, 10, -4 }, { -5153, 10, -4 }, { 10177, 10, -4 }, { 26514, 10, -4 }, { 1334, 10, -3 }, { -1861, 10, -4 }, { 25931, 10, -4 }, { 26754, 10, -4 }, { 19438, 10, -4 }, { 31171, 10, -4 }, { -222, 10, -4 }, { -23164, 10, -4 }, { -8869, 10, -4 }, { -1572, 10, -3 }, { 20379, 10, -4 }, { 23143, 10, -4 }, { 25097, 10, -4 }, { 31887, 10, -4 }, { -22234, 10, -4 }, { -35662, 10, -4 }, { -28924, 10, -4 }, { -33651, 10, -4 }, { -474, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value sval "035F7B3500000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 918915, 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 { 4064, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10258939 38 18114190778310853307", "10290309 65 18343030998980203894", "10498660 4 18273499000795058592", "10622 236 12470365741227622033", "10670039 82 18198631119571418108", "10764073 3 8862382106929243543", "10904742 38 17823407211526643013", "10937287 8 18413670201717232398", "11135609 187 18341039723920656253", "12107183 9 18338220584986519898", "12390115 104 18129400309324134898", "12403259 118 17895475933513084956", "12403259 415 18340217340339947158", "12422481 6 17603866689478384556", "12596602 18 17460027594906296082", "12788726 201 18049430737198800034", "12978246 48 18339084920620300544", "13140716 1 18338239250112820298", "13540713 4 18336281041510612551", "13617811 41 18195800989183565605", "13878862 14 18191004730453303188", "13965767 371 18260535737518730980", "14040221 97 18262813946733131973", "14251764 30 11455304260233436453", "14251764 75 18200325324512706121", "14790565 3 18339651165229849636", "14848178 96 18342457002565549752", "15082195 135 18199453390670159311", "15575132 122 18338801224765215341", "21033648 144 18334859364280124661", "21033648 29 18273213131882155624", "21792965 68 17984116422795075264", "23559900 14 18195812864631593106", "2747138 104 18046082702437298378", "2838139 119 18118677717607146949", "3459 39 18200865271317057144", "376196 1 18265052431947810599", "4015057 19 18199180681774154777", "4371632 12 17272824710574822841", "437795 96 18187640310455890365", "469060 322 18193577767844930731", "508706 21 17986388013194684706", "5104073 3 18334016073258230234", "5252454 2 18059583520047353586", "550186 72 18340492282840335481", "6086070 43 17703214201014789984", "6609424 69 13950372773714972937", "6697151 62 17831288407173021735", "7808743 9 18198064888305076666" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 6104, 10, -1 }, { 1431, 10, -2 }, { 468, 10, -2 }, { 196, 10, -2 }, { 594, 10, -2 }, { 128, 10, -2 }, { -26, 10, -2 }, { -1573, 10, -2 }, { 153, 10, -2 }, { -189, 10, -2 }, { 108, 10, -2 }, { -206, 10, -2 }, { -102, 10, -2 }, { 244, 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 { 1304655, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3381, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.01.18" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.01.18" }, value ivec { 4, 21, 13, 29, 14, 27, 22, 15, 24, 11, 9, 18, 19, 25, 17, 30, 16, 8, 10, 28, 26, 2, 23, 3, 12, 5, 1, 6, 7, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.68", "10 0.27", "11 0.27", "12 -0.14", "13 0.28", "14 0.14", "15 -0.14", "16 -0.15", "18 -0.15", "19 0.3", "2 -0.43", "20 0.78", "22 -0.15", "24 -0.14", "25 -0.15", "26 0.28", "27 -0.15", "28 0.14", "29 -0.15", "3 -0.57", "31 -0.15", "4 -0.81", "44 0.15", "48 0.15", "5 -0.66", "52 0.4", "53 0.15", "54 0.15", "57 0.15", "61 0.15", "65 0.15", "7 0.41", "8 0.3" } }, { 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 { 72, 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 { "8", "1 1 acceptor", "1 1 donor", "1 3 acceptor", "1 4 cation", "6 12 15 16 18 21 22 rings", "6 23 24 25 27 29 31 rings", "6 4 6 7 8 9 10 rings", "6 4 7 11 12 14 15 rings" } } }, count { heavy-atom 31, atom-chiral 4, atom-chiral-def 4, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }