PC-Compounds ::= { { id { id cid 68452263 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 21, 21, 22 }, aid2 { 20, 37, 23, 12, 13, 28, 8, 13, 13, 19, 23, 35, 36, 8, 9, 10, 16, 14, 24, 15, 25, 14, 15, 23, 17, 18, 26, 27, 19, 29, 20, 30, 21, 31, 32, 22, 22, 33, 34 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, single, single, double, 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 }, conformers { { x { { -21404, 10, -4 }, { 59111, 10, -4 }, { -31242, 10, -4 }, { -7798, 10, -4 }, { -19316, 10, -4 }, { 52404, 10, -4 }, { 1576, 10, -3 }, { 3872, 10, -4 }, { 18005, 10, -4 }, { 24981, 10, -4 }, { 38687, 10, -4 }, { -34658, 10, -4 }, { -1884, 10, -3 }, { 29467, 10, -4 }, { 36445, 10, -4 }, { 4744, 10, -4 }, { -26239, 10, -4 }, { -46456, 10, -4 }, { -7294, 10, -4 }, { -29618, 10, -4 }, { -49834, 10, -4 }, { -41414, 10, -4 }, { 50636, 10, -4 }, { 10937, 10, -4 }, { 23393, 10, -4 }, { 30564, 10, -4 }, { 43473, 10, -4 }, { -39079, 10, -4 }, { 14159, 10, -4 }, { -17225, 10, -4 }, { -53098, 10, -4 }, { -7615, 10, -4 }, { -59018, 10, -4 }, { -441, 10, -2 }, { 46065, 10, -4 }, { 60701, 10, -4 }, { -13689, 10, -4 } }, y { { 34292, 10, -4 }, { 12628, 10, -4 }, { -12235, 10, -4 }, { -11263, 10, -4 }, { -32333, 10, -4 }, { 24046, 10, -4 }, { -9787, 10, -4 }, { -17997, 10, -4 }, { 13, 10, -3 }, { -11791, 10, -4 }, { 604, 10, -3 }, { 1349, 10, -4 }, { -1894, 10, -3 }, { 8044, 10, -4 }, { -3878, 10, -4 }, { -31703, 10, -4 }, { 11206, 10, -4 }, { 4956, 10, -4 }, { -38421, 10, -4 }, { 2467, 10, -3 }, { 18419, 10, -4 }, { 28278, 10, -4 }, { 1429, 10, -3 }, { 181, 10, -3 }, { -19431, 10, -4 }, { 15536, 10, -4 }, { -562, 10, -3 }, { -18646, 10, -4 }, { -37019, 10, -4 }, { 8712, 10, -4 }, { -2629, 10, -4 }, { -49211, 10, -4 }, { 21229, 10, -4 }, { 3875, 10, -3 }, { 26041, 10, -4 }, { 29891, 10, -4 }, { 30039, 10, -4 } }, z { { -7896, 10, -4 }, { 10687, 10, -4 }, { -453, 10, -4 }, { -505, 10, -4 }, { -2529, 10, -4 }, { -8034, 10, -4 }, { -468, 10, -4 }, { -1223, 10, -4 }, { -10018, 10, -4 }, { 9805, 10, -4 }, { 98, 10, -3 }, { 914, 10, -4 }, { -121, 10, -3 }, { -9293, 10, -4 }, { 10529, 10, -4 }, { -2576, 10, -4 }, { -4235, 10, -4 }, { 7424, 10, -4 }, { -3183, 10, -4 }, { -2875, 10, -4 }, { 8785, 10, -4 }, { 3636, 10, -4 }, { 1737, 10, -4 }, { -18112, 10, -4 }, { 17379, 10, -4 }, { -1704, 10, -3 }, { 18634, 10, -4 }, { 338, 10, -4 }, { -3188, 10, -4 }, { -9741, 10, -4 }, { 1149, 10, -3 }, { -4257, 10, -4 }, { 13856, 10, -4 }, { 4729, 10, -4 }, { -15662, 10, -4 }, { -7765, 10, -4 }, { -12018, 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 "04147FA700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 822279, 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 { 45671, 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 { "10087517 78 18122900104335239744", "10411042 1 17619346953898848063", "10493431 412 18411986853778412289", "10615611 76 17605289556298333956", "10670039 82 18336274500216703940", "10871710 139 18341045311524798471", "1100329 8 17976826711957379239", "11049842 53 18189922905849362742", "11720765 8 17127344784093286686", "12107183 9 18336535016275691234", "12173636 292 18411695521472358887", "12390115 104 18271258178300161579", "12422481 6 17898550022353966450", "12596602 18 17095801126362633432", "12788726 201 17757007952779199182", "12978246 48 18335140894754208724", "138480 1 17474391270929607247", "13965767 371 18042122068211357830", "14251764 75 17985556559214279177", "14508225 48 17551779744137490063", "14739800 52 18125137563416557504", "14767858 380 18270379682344160407", "14790565 3 18412270514440432793", "15188451 53 14779841502773289273", "18785283 64 18121780530250871826", "20101258 96 17688600771678858947", "21033650 10 18119270578034239470", "21133410 127 17898018923483588884", "21756936 100 18271798060490683836", "23559900 14 17761492491979357211", "3459 39 18199165383079768744", "350125 39 18194128412585458870", "469060 322 18194139614477618899", "474144 1 17387437789447979709", "5048184 11 18412263904627500281", "5104073 3 18261960648089135667", "5252454 2 18130500834775196161", "6327066 14 18409443678925096509", "633830 44 18129096727966278823", "636775 72 17762619891369136128", "6700243 42 17263606529915985382", "7064713 232 18408605850779985508", "7808743 9 18411981403253741960", "7970288 3 8502363421729431201", "9981440 41 18408325475710535411" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44167, 10, -2 }, { 1132, 10, -2 }, { 432, 10, -2 }, { 95, 10, -2 }, { 557, 10, -2 }, { 203, 10, -2 }, { -7, 10, -2 }, { -1183, 10, -2 }, { -268, 10, -2 }, { -23, 10, -1 }, { 73, 10, -2 }, { 48, 10, -2 }, { -24, 10, -2 }, { -51, 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 { 971153, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2352, 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, 2, 36, 9, 28, 27, 16, 18, 19, 15, 12, 11, 5, 8, 32, 34, 25, 7, 4, 33, 37, 3, 6, 23, 10, 17, 20, 29, 13, 31, 30, 21, 41, 38, 14, 22, 24, 35, 40, 39, 26 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "36", "1 -0.53", "10 -0.15", "11 0.09", "12 0.1", "13 0.72", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.08", "21 -0.15", "22 -0.15", "23 0.54", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.4", "29 0.15", "3 -0.6", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "34 0.15", "35 0.37", "36 0.37", "37 0.45", "4 -0.62", "5 -0.62", "6 -0.8", "8 0.31", "9 -0.15" } }, { 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 1 donor", "1 2 acceptor", "1 3 donor", "1 4 acceptor", "1 6 donor", "4 3 4 5 13 cation", "6 12 17 18 20 21 22 rings", "6 4 5 8 13 16 19 rings", "6 7 9 10 11 14 15 rings" } } }, count { heavy-atom 23, 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 34 } } }