PC-Compounds ::= { { id { id cid 21972584 }, 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 }, element { o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21 }, aid2 { 20, 21, 5, 6, 17, 17, 18, 19, 17, 48, 7, 8, 22, 9, 10, 23, 11, 24, 25, 12, 26, 27, 13, 28, 29, 14, 30, 31, 15, 32, 33, 15, 34, 35, 16, 36, 37, 16, 38, 39, 40, 41, 42, 43, 20, 44, 45, 21, 46, 47, 49, 50, 51, 52 }, order { single, single, single, single, 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, single, single, single, single, single, single, single, single, single, 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, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, conformers { { x { { 42037, 10, -4 }, { -4282, 10, -4 }, { 14355, 10, -4 }, { -6436, 10, -4 }, { -18529, 10, -4 }, { 4291, 10, -4 }, { -24886, 10, -4 }, { -2469, 10, -3 }, { 1864, 10, -4 }, { 1602, 10, -4 }, { -40072, 10, -4 }, { -39879, 10, -4 }, { 9985, 10, -4 }, { 9708, 10, -4 }, { -46217, 10, -4 }, { 7339, 10, -4 }, { 892, 10, -4 }, { 22013, 10, -4 }, { 22022, 10, -4 }, { 34436, 10, -4 }, { 34448, 10, -4 }, { -20988, 10, -4 }, { 14857, 10, -4 }, { -20853, 10, -4 }, { -22718, 10, -4 }, { -22507, 10, -4 }, { -20543, 10, -4 }, { -8658, 10, -4 }, { 4587, 10, -4 }, { -8931, 10, -4 }, { 4146, 10, -4 }, { -4265, 10, -3 }, { -44371, 10, -4 }, { -44039, 10, -4 }, { -42455, 10, -4 }, { 7554, 10, -4 }, { 20671, 10, -4 }, { 708, 10, -3 }, { 20381, 10, -4 }, { -57011, 10, -4 }, { -44874, 10, -4 }, { 1381, 10, -3 }, { -3018, 10, -4 }, { 15992, 10, -4 }, { 24894, 10, -4 }, { 24907, 10, -4 }, { 16017, 10, -4 }, { -178, 10, -4 }, { 31957, 10, -4 }, { 40815, 10, -4 }, { 40838, 10, -4 }, { 32139, 10, -4 } }, y { { 11722, 10, -4 }, { 1635, 10, -4 }, { 15976, 10, -4 }, { 25576, 10, -4 }, { -895, 10, -4 }, { -10023, 10, -4 }, { 5027, 10, -4 }, { 506, 10, -3 }, { -18393, 10, -4 }, { -18131, 10, -4 }, { 3464, 10, -4 }, { 3515, 10, -4 }, { -3132, 10, -3 }, { -31068, 10, -4 }, { 9364, 10, -4 }, { -39392, 10, -4 }, { 14732, 10, -4 }, { 18699, 10, -4 }, { 1665, 10, -3 }, { 9879, 10, -4 }, { 7922, 10, -4 }, { -11569, 10, -4 }, { -7513, 10, -4 }, { 39, 10, -4 }, { 15657, 10, -4 }, { 15694, 10, -4 }, { 107, 10, -4 }, { -21143, 10, -4 }, { -12573, 10, -4 }, { -20892, 10, -4 }, { -12134, 10, -4 }, { -7176, 10, -4 }, { 8352, 10, -4 }, { 8442, 10, -4 }, { -7122, 10, -4 }, { -37372, 10, -4 }, { -28924, 10, -4 }, { -36941, 10, -4 }, { -28664, 10, -4 }, { 7476, 10, -4 }, { 20252, 10, -4 }, { -48234, 10, -4 }, { -43006, 10, -4 }, { 16828, 10, -4 }, { 29276, 10, -4 }, { 27081, 10, -4 }, { 13344, 10, -4 }, { 33708, 10, -4 }, { -729, 10, -4 }, { 12671, 10, -4 }, { 9387, 10, -4 }, { -2761, 10, -4 } }, z { { -6, 10, -3 }, { 159, 10, -4 }, { 307, 10, -4 }, { 193, 10, -4 }, { 85, 10, -4 }, { -11, 10, -4 }, { 12689, 10, -4 }, { -12592, 10, -4 }, { 12572, 10, -4 }, { -12706, 10, -4 }, { 12558, 10, -4 }, { -12697, 10, -4 }, { 12341, 10, -4 }, { -12911, 10, -4 }, { -106, 10, -4 }, { -339, 10, -4 }, { 208, 10, -4 }, { -1183, 10, -3 }, { 12723, 10, -4 }, { -12031, 10, -4 }, { 11448, 10, -4 }, { 87, 10, -4 }, { -211, 10, -4 }, { 21589, 10, -4 }, { 14009, 10, -4 }, { -13851, 10, -4 }, { -21458, 10, -4 }, { 13839, 10, -4 }, { 21466, 10, -4 }, { -13831, 10, -4 }, { -21537, 10, -4 }, { 13247, 10, -4 }, { 21374, 10, -4 }, { -21557, 10, -4 }, { -1347, 10, -3 }, { 21148, 10, -4 }, { 12975, 10, -4 }, { -21782, 10, -4 }, { -13733, 10, -4 }, { -192, 10, -4 }, { -74, 10, -4 }, { -498, 10, -4 }, { -262, 10, -4 }, { -20794, 10, -4 }, { -11843, 10, -4 }, { 1447, 10, -3 }, { 21271, 10, -4 }, { 26, 10, -3 }, { -13187, 10, -4 }, { -20479, 10, -4 }, { 20218, 10, -4 }, { 10954, 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 "014F466800000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 509711, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 30446, 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 { "10382601 240 18270414780157461297", "107951 10 17750816500530864990", "11370993 70 15626226831376920165", "11578080 2 17171802445165365949", "11680986 33 17904757782872990129", "12553582 1 17835249939521055527", "12592029 89 18335414673470524987", "12644460 14 18200604583913487027", "12788726 201 17546997989336854034", "13083527 12 18122038937116056043", "13132413 78 8357993202816509199", "13140716 1 18411415133143317114", "133893 2 18118980095624827352", "13681431 1 18050004394004036351", "14251751 93 18199184173503945383", "14468879 13 15693461027117589984", "15309172 13 18336547217475847377", "15906896 17 17975977884052675178", "16752209 62 18048588515132839746", "16945 1 18408603625965346161", "1813 80 17625546687851048039", "18186145 218 18130227159032391889", "18915476 22 18263634079306567149", "19591789 44 18337393871509966571", "20028762 73 17912372227687802823", "20567600 347 18410008866567119439", "20600515 1 16972791820048837552", "20645476 183 17823420585732392652", "20645477 70 18338226052083943295", "20832881 197 17774458083296764264", "20905425 154 17980765935316564348", "21421861 104 18123196705717054617", "21524375 3 18338515356205980415", "22907989 373 17686632641775232167", "22956985 138 18115025199492656074", "23419403 2 17616871708332012434", "23559900 14 17751075817058859851", "2748010 2 18266477553271993726", "3060560 45 18338785797316827124", "4340502 62 18340498833055670523", "465052 167 17532104967210599897", "474 4 18410298016613081285", "5845 1 17122799363778478091", "59755656 215 18337955584760629245", "6138700 20 18338804386753150318", "633830 44 18131077068799369033", "7364860 26 18270680835959044331", "81228 2 17473254856768529939", "81539 233 18334857199368459807", "8272917 22 18262234418005058889", "9925002 15 17767921533819883094" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 41136, 10, -2 }, { 659, 10, -2 }, { 371, 10, -2 }, { 153, 10, -2 }, { 443, 10, -2 }, { 425, 10, -2 }, { -1, 10, -2 }, { -435, 10, -2 }, { -1, 10, -2 }, { -3, 10, 0 }, { -9, 10, -2 }, { 0, 10, 0 }, { 22, 10, -2 }, { -5, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 838211, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2337, 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 { 1, 10, 6, 15, 8, 14, 7, 5, 2, 11, 12, 4, 9, 13, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "12", "1 -0.56", "17 0.55", "18 0.37", "19 0.37", "2 -0.79", "20 0.28", "21 0.28", "3 -0.79", "4 -0.85", "48 0.4", "5 0.37", "6 0.37" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 76, 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 { "6", "1 1 acceptor", "1 4 donor", "4 2 3 4 17 cation", "6 1 3 18 19 20 21 rings", "6 5 7 8 11 12 15 rings", "6 6 9 10 13 14 16 rings" } } }, count { heavy-atom 21, 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 1 } } }