PC-Compounds ::= { { id { id cid 1068322 }, 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 }, element { br, s, o, o, o, o, 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, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 26, 11, 16, 8, 12, 17, 19, 17, 18, 16, 18, 37, 9, 13, 14, 10, 27, 28, 11, 15, 12, 29, 30, 31, 32, 33, 34, 35, 36, 16, 17, 20, 21, 38, 39, 22, 23, 42, 43, 44, 24, 40, 25, 41, 26, 45, 26, 46 }, order { single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, 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, 38, 39, 40, 41, 42, 43, 44, 45, 46 }, conformers { { x { { 77324, 10, -4 }, { -1114, 10, -3 }, { -50705, 10, -4 }, { 326, 10, -4 }, { -18707, 10, -4 }, { 15718, 10, -4 }, { 9046, 10, -4 }, { -52206, 10, -4 }, { -40585, 10, -4 }, { -27496, 10, -4 }, { -27035, 10, -4 }, { -39005, 10, -4 }, { -53226, 10, -4 }, { -65443, 10, -4 }, { -1444, 10, -3 }, { -4605, 10, -4 }, { -11456, 10, -4 }, { 18251, 10, -4 }, { 3902, 10, -4 }, { 3257, 10, -3 }, { 17039, 10, -4 }, { 41721, 10, -4 }, { 36222, 10, -4 }, { 55155, 10, -4 }, { 49655, 10, -4 }, { 59122, 10, -4 }, { -42055, 10, -4 }, { -40445, 10, -4 }, { -40395, 10, -4 }, { -38159, 10, -4 }, { -43873, 10, -4 }, { -60916, 10, -4 }, { -55739, 10, -4 }, { -65388, 10, -4 }, { -67392, 10, -4 }, { -7384, 10, -3 }, { 1248, 10, -3 }, { -3932, 10, -4 }, { 4937, 10, -4 }, { 38805, 10, -4 }, { 29274, 10, -4 }, { 20076, 10, -4 }, { 24924, 10, -4 }, { 1621, 10, -3 }, { 62404, 10, -4 }, { 52597, 10, -4 } }, y { { -2631, 10, -4 }, { 20151, 10, -4 }, { 15501, 10, -4 }, { -23008, 10, -4 }, { -27636, 10, -4 }, { 2584, 10, -3 }, { 3334, 10, -4 }, { 2454, 10, -4 }, { -677, 10, -3 }, { 385, 10, -4 }, { 14137, 10, -4 }, { 22955, 10, -4 }, { 3438, 10, -4 }, { -3145, 10, -4 }, { -531, 10, -3 }, { 4332, 10, -4 }, { -19383, 10, -4 }, { 13892, 10, -4 }, { -36866, 10, -4 }, { 9879, 10, -4 }, { -38841, 10, -4 }, { 18, 10, -1 }, { -1824, 10, -4 }, { 14244, 10, -4 }, { -5583, 10, -4 }, { 2452, 10, -4 }, { -9723, 10, -4 }, { -15924, 10, -4 }, { 26947, 10, -4 }, { 31402, 10, -4 }, { 6819, 10, -4 }, { 10689, 10, -4 }, { -6253, 10, -4 }, { -346, 10, -3 }, { -13245, 10, -4 }, { 3304, 10, -4 }, { -6216, 10, -4 }, { -42822, 10, -4 }, { -39964, 10, -4 }, { 27181, 10, -4 }, { -8163, 10, -4 }, { -49344, 10, -4 }, { -32792, 10, -4 }, { -35582, 10, -4 }, { 20609, 10, -4 }, { -14756, 10, -4 } }, z { { -275, 10, -4 }, { -626, 10, -4 }, { -4175, 10, -4 }, { 3028, 10, -4 }, { -8885, 10, -4 }, { 596, 10, -4 }, { -155, 10, -3 }, { 1843, 10, -4 }, { -2664, 10, -4 }, { -1957, 10, -4 }, { -1153, 10, -4 }, { -36, 10, -3 }, { 17149, 10, -4 }, { -3545, 10, -4 }, { -2234, 10, -4 }, { -1573, 10, -4 }, { -3135, 10, -4 }, { -492, 10, -4 }, { 2515, 10, -4 }, { -426, 10, -4 }, { 9773, 10, -4 }, { 593, 10, -3 }, { -6737, 10, -4 }, { 5975, 10, -4 }, { -6691, 10, -4 }, { -333, 10, -4 }, { -1314, 10, -3 }, { 3361, 10, -4 }, { 974, 10, -3 }, { -7271, 10, -4 }, { 21721, 10, -4 }, { 20047, 10, -4 }, { 21595, 10, -4 }, { -14503, 10, -4 }, { 208, 10, -4 }, { -703, 10, -4 }, { -1802, 10, -4 }, { 7327, 10, -4 }, { -7941, 10, -4 }, { 10942, 10, -4 }, { -12142, 10, -4 }, { 9582, 10, -4 }, { 5175, 10, -4 }, { 20194, 10, -4 }, { 10985, 10, -4 }, { -11725, 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 "00104D2200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 730138, 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 { 45732, 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 { "10 15 18336820996610084056", "10050765 1 18193555559344658317", "10906281 52 18058189356562395244", "1100329 8 18339080522236010313", "11036077 3 18408605868017779258", "11135926 11 18410849976694979351", "11524674 6 17418092131043918782", "11578080 2 16952800667553181415", "11646440 116 18202008732754732248", "12236239 1 17603868909850018236", "12592029 89 18408606928922012147", "12788726 201 17703509870521109776", "12838862 33 18337654374509199228", "13140716 1 18122353634403143201", "13402501 40 18342177756903556916", "13533116 47 17704358741090149196", "14028597 1 17845948333487140987", "14251764 18 18201720669751824076", "14617045 38 18408890624982233958", "14790565 3 18410015433255779052", "14866123 147 18338796835420240235", "15042514 8 18265336303774462427", "15183329 4 18413106160846944224", "15849732 13 17822293504741315916", "15927050 60 18411133649535129687", "17859628 97 18407758144869197258", "18608769 82 18337957895141928019", "19141452 34 18342175621946127668", "19591789 44 18338517434827525527", "20028762 73 18271243945269692623", "20567600 254 18334851706158100911", "20721686 56 18335143046601337699", "21033648 29 18341034268573822745", "21236236 1 18200029672476484207", "21267235 1 18410016549978729628", "21279426 13 18269276746762409316", "21360443 120 18187087222622638154", "21781051 124 17969807312991335715", "21859007 373 18042663075093617965", "23402539 116 18272927254352950333", "23558518 356 17756987083843545144", "23559900 14 18129655426472276224", "23569917 315 18340210799132097287", "249057 3 18333736849551335668", "3004659 81 18335421271131589932", "3178227 256 18337124431463948145", "335352 9 18411699915761440252", "3383291 50 18410293639862526786", "338550 245 18334580178578602124", "340366 18 17968380164347221460", "3545911 37 18343865524432380372", "3680242 22 18336541630335416370", "38695281 34 18130790044703865575", "404807 14 15188861794826055014", "4073 2 18264205989131635952", "4214541 1 18341611538306313620", "5104073 3 18191033301039745897", "5265222 85 18263654008208326924", "5385378 56 18337961065038334483", "59755656 215 18408323259174717631", "59755656 520 18412538833942378478", "6138700 20 18410293596801466380", "6669772 16 18130511838160454694", "7226269 152 18060702788303210088", "9709674 26 18124312968249839726" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 5164, 10, -1 }, { 1605, 10, -2 }, { 341, 10, -2 }, { 88, 10, -2 }, { 106, 10, -1 }, { 366, 10, -2 }, { -2, 10, -1 }, { -428, 10, -2 }, { -79, 10, -2 }, { 32, 10, -2 }, { -54, 10, -2 }, { -37, 10, -2 }, { 15, 10, -2 }, { -2, 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 { 1080753, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 299, 10, 0 } } } } }, 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 "2012.02.08" }, value ivec { 1, 12, 6, 17, 24, 15, 19, 8, 14, 16, 22, 4, 9, 21, 2, 23, 10, 11, 25, 3, 20, 18, 13, 5, 7 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.11", "10 -0.18", "11 -0.14", "12 0.46", "15 -0.09", "16 0.1", "17 0.81", "18 0.54", "19 0.28", "2 -0.08", "20 0.09", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "26 0.11", "3 -0.56", "37 0.37", "4 -0.43", "40 0.15", "41 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 -0.57", "7 -0.49", "8 0.28", "9 0.18" } }, { 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 { 68, 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 { "9", "1 1 hydrophobe", "1 3 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 donor", "3 8 13 14 hydrophobe", "5 2 10 11 15 16 rings", "6 20 22 23 24 25 26 rings", "6 3 8 9 10 11 12 rings" } } }, count { heavy-atom 26, 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 4 } } }