PC-Compounds ::= { { id { id cid 69960502 }, 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 }, element { o, n, n, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 13, 14, 15, 16, 16, 16, 17, 17, 18, 18, 19, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 20, 9, 10, 16, 14, 15, 37, 13, 18, 20, 21, 40, 21, 24, 8, 9, 26, 27, 11, 12, 28, 29, 12, 30, 31, 13, 15, 32, 14, 17, 33, 34, 35, 36, 19, 38, 19, 20, 39, 22, 23, 41, 25, 42, 25, 43, 44 }, order { double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 30774, 10, -4 }, { -31127, 10, -4 }, { -31129, 10, -4 }, { -2129, 10, -4 }, { 22274, 10, -4 }, { 32692, 10, -4 }, { -19186, 10, -4 }, { -29482, 10, -4 }, { -24465, 10, -4 }, { -42903, 10, -4 }, { -27134, 10, -4 }, { -40395, 10, -4 }, { -14736, 10, -4 }, { -17463, 10, -4 }, { -37071, 10, -4 }, { -34865, 10, -4 }, { -7194, 10, -4 }, { 7655, 10, -4 }, { 5775, 10, -4 }, { 21195, 10, -4 }, { 34005, 10, -4 }, { 46181, 10, -4 }, { 57756, 10, -4 }, { 44161, 10, -4 }, { 56812, 10, -4 }, { -15855, 10, -4 }, { -10425, 10, -4 }, { -15942, 10, -4 }, { -31311, 10, -4 }, { -51259, 10, -4 }, { -46164, 10, -4 }, { -47982, 10, -4 }, { -47859, 10, -4 }, { -25979, 10, -4 }, { -39558, 10, -4 }, { -41815, 10, -4 }, { -3608, 10, -3 }, { -9171, 10, -4 }, { 1409, 10, -3 }, { 13647, 10, -4 }, { 47713, 10, -4 }, { 67502, 10, -4 }, { 42882, 10, -4 }, { 657, 10, -2 } }, y { { -23046, 10, -4 }, { 3373, 10, -3 }, { -31216, 10, -4 }, { -11137, 10, -4 }, { -1175, 10, -4 }, { 20215, 10, -4 }, { 14241, 10, -4 }, { 5321, 10, -4 }, { 28373, 10, -4 }, { 25619, 10, -4 }, { -9318, 10, -4 }, { 10777, 10, -4 }, { -16172, 10, -4 }, { -29838, 10, -4 }, { -18855, 10, -4 }, { 47729, 10, -4 }, { -39265, 10, -4 }, { -20472, 10, -4 }, { -34227, 10, -4 }, { -15152, 10, -4 }, { 676, 10, -3 }, { 155, 10, -4 }, { 7855, 10, -4 }, { 27367, 10, -4 }, { 21729, 10, -4 }, { 9845, 10, -4 }, { 14982, 10, -4 }, { 34689, 10, -4 }, { 28168, 10, -4 }, { 27684, 10, -4 }, { 28356, 10, -4 }, { 4591, 10, -4 }, { -18083, 10, -4 }, { 53852, 10, -4 }, { 51719, 10, -4 }, { 49068, 10, -4 }, { -40027, 10, -4 }, { -4992, 10, -3 }, { -41208, 10, -4 }, { 4215, 10, -4 }, { -10507, 10, -4 }, { 3071, 10, -4 }, { 38142, 10, -4 }, { 2793, 10, -3 } }, z { { 234, 10, -4 }, { 2304, 10, -4 }, { -166, 10, -4 }, { -83, 10, -4 }, { -6, 10, -4 }, { 224, 10, -4 }, { -6705, 10, -4 }, { -142, 10, -4 }, { -9604, 10, -4 }, { 5757, 10, -4 }, { -145, 10, -4 }, { 5549, 10, -4 }, { -117, 10, -4 }, { -13, 10, -3 }, { -174, 10, -4 }, { 406, 10, -4 }, { -109, 10, -4 }, { -62, 10, -4 }, { -73, 10, -4 }, { -14, 10, -4 }, { 274, 10, -4 }, { 586, 10, -4 }, { 866, 10, -4 }, { 501, 10, -4 }, { 827, 10, -4 }, { -16186, 10, -4 }, { -137, 10, -4 }, { -12395, 10, -4 }, { -18192, 10, -4 }, { -1058, 10, -4 }, { 15864, 10, -4 }, { 10263, 10, -4 }, { -252, 10, -4 }, { -1488, 10, -4 }, { 9468, 10, -4 }, { -7962, 10, -4 }, { -194, 10, -4 }, { -119, 10, -4 }, { -57, 10, -4 }, { -189, 10, -4 }, { 637, 10, -4 }, { 1116, 10, -4 }, { 455, 10, -4 }, { 1042, 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 "042B833600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 619192, 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 { 55933, 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 { "100830 39 18338232795388891144", "10411042 1 17618223248651708743", "10670039 82 18190472730424593948", "10871710 139 18340483473888843847", "10937287 8 18266740190738311501", "1100329 8 18122341273086559442", "11135609 187 18264473032776340685", "11513181 2 18201720630680582990", "12107183 9 18191292802974566546", "12173636 292 18410573976910033927", "12293681 160 18046600547150968799", "12390115 104 18342192071454528378", "12403260 363 18266158570541475175", "12788726 201 18263069076021668579", "12925494 130 17761495794778670497", "12978246 48 18337388232276046552", "13140716 1 18263363598834775858", "138480 1 17257652218551599111", "13965767 371 17896883140628935710", "14223995 32 18269542867943739056", "14251764 38 18412258415838702694", "14251764 75 18198351658412935697", "14466204 15 17976250249672919626", "14508225 48 17622431062771843911", "14790565 3 18339083666120130136", "14955137 171 17686909719091137931", "15081414 286 17405149526028105751", "151778 21 18194684756937318273", "15320467 1 18338799043191880728", "15322535 138 18338503180042865760", "15400415 2 18338797784809031288", "155225 5 18339361976281970024", "16067690 210 17685749704142870024", "17974551 9 14711966183920007265", "19611394 137 17538010547169799515", "19930381 70 17905608805173621121", "21033650 10 18117865367851035772", "21279426 13 18342746166103465414", "21860390 5 17408235868231205415", "23227448 37 18412262800947415055", "23559900 14 18201158746565008230", "24771293 8 18128271150313198587", "283562 15 18337667616036336747", "469060 322 18121237612446458331", "5048184 11 18339362967843863272", "5081480 168 17270917985702932750", "508706 21 18340488954076839164", "5104073 3 18333446556537320258", "550186 7 18199482128417494132", "5939293 188 17473258778374760623", "6036956 94 18117280478704500813", "6371009 1 18193813991003979449", "653340 110 18339917246727987896", "6700243 42 17335101169737218638", "7288768 16 18041283188326754099", "7808743 9 18411134740461026112", "9981440 41 18408040702072256451" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48371, 10, -2 }, { 1118, 10, -2 }, { 602, 10, -2 }, { 68, 10, -2 }, { 1402, 10, -2 }, { 134, 10, -2 }, { -4, 10, -2 }, { 1046, 10, -2 }, { 95, 10, -2 }, { -554, 10, -2 }, { -4, 10, -2 }, { -25, 10, -2 }, { 2, 10, -1 }, { -6, 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 { 1063132, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2593, 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, 7, 13, 6, 11, 2, 12, 10, 4, 3, 9, 8, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.57", "10 0.41", "11 -0.05", "12 -0.29", "13 0.26", "14 -0.15", "15 -0.3", "16 0.27", "17 -0.15", "18 0.4", "19 -0.15", "2 -0.81", "20 0.54", "21 0.43", "22 -0.15", "23 -0.15", "24 0.16", "25 -0.15", "3 0.03", "32 0.15", "33 0.15", "37 0.27", "38 0.15", "39 0.15", "4 -0.57", "40 0.37", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.55", "6 -0.62", "7 0.14", "8 -0.09", "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 { 48, 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 { "11", "1 1 acceptor", "1 2 cation", "1 3 cation", "1 3 donor", "1 4 acceptor", "1 5 donor", "1 6 acceptor", "5 3 11 13 14 15 rings", "6 2 7 8 9 10 12 rings", "6 4 13 14 17 18 19 rings", "6 6 21 22 23 24 25 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 14 } } }