PC-Compounds ::= { { id { id cid 905708 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 18, 19, 19, 19, 20, 21, 22, 23, 23, 23, 24, 24, 24 }, aid2 { 6, 10, 10, 22, 11, 22, 11, 37, 38, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 17, 25, 18, 26, 20, 27, 21, 28, 17, 18, 23, 29, 30, 20, 21, 24, 31, 32, 33, 34, 35, 36, 39, 40, 41 }, order { single, single, double, single, single, double, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, 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 }, conformers { { x { { 5438, 10, -4 }, { 28281, 10, -4 }, { 44171, 10, -4 }, { 37397, 10, -4 }, { 8131, 10, -4 }, { -934, 10, -4 }, { 20957, 10, -4 }, { 4316, 10, -4 }, { -15292, 10, -4 }, { 18825, 10, -4 }, { 34204, 10, -4 }, { 2467, 10, -4 }, { 2443, 10, -4 }, { -22303, 10, -4 }, { -22288, 10, -4 }, { -3122, 10, -4 }, { -1249, 10, -4 }, { -1274, 10, -4 }, { -43183, 10, -4 }, { -36226, 10, -4 }, { -36213, 10, -4 }, { 40637, 10, -4 }, { -7114, 10, -4 }, { -5807, 10, -3 }, { 3889, 10, -4 }, { 3847, 10, -4 }, { -1703, 10, -3 }, { -17003, 10, -4 }, { -2642, 10, -4 }, { -2686, 10, -4 }, { -41544, 10, -4 }, { -41515, 10, -4 }, { 48861, 10, -4 }, { -13228, 10, -4 }, { -131, 10, -2 }, { 1785, 10, -4 }, { 47137, 10, -4 }, { 30199, 10, -4 }, { -62316, 10, -4 }, { -62323, 10, -4 }, { -61214, 10, -4 } }, y { { 23218, 10, -4 }, { 3017, 10, -3 }, { 11713, 10, -4 }, { -1114, 10, -3 }, { 865, 10, -4 }, { 11216, 10, -4 }, { 686, 10, -3 }, { -12968, 10, -4 }, { 12059, 10, -4 }, { 20608, 10, -4 }, { 2561, 10, -4 }, { -19707, 10, -4 }, { -19692, 10, -4 }, { 12463, 10, -4 }, { 12486, 10, -4 }, { -39866, 10, -4 }, { -33151, 10, -4 }, { -33136, 10, -4 }, { 13715, 10, -4 }, { 13289, 10, -4 }, { 13313, 10, -4 }, { 24766, 10, -4 }, { -54235, 10, -4 }, { 14593, 10, -4 }, { -14622, 10, -4 }, { -14594, 10, -4 }, { 12142, 10, -4 }, { 12183, 10, -4 }, { -38291, 10, -4 }, { -38261, 10, -4 }, { 1361, 10, -3 }, { 13654, 10, -4 }, { 31839, 10, -4 }, { -56636, 10, -4 }, { -56674, 10, -4 }, { -60605, 10, -4 }, { -13862, 10, -4 }, { -18216, 10, -4 }, { 9827, 10, -4 }, { 9481, 10, -4 }, { 25075, 10, -4 } }, z { { 1, 10, -3 }, { -1, 10, -4 }, { -7, 10, -4 }, { -8, 10, -4 }, { 8, 10, -4 }, { 12, 10, -4 }, { 1, 10, -4 }, { 7, 10, -4 }, { 1, 10, -3 }, { 3, 10, -4 }, { -5, 10, -4 }, { 12083, 10, -4 }, { -12076, 10, -4 }, { 12085, 10, -4 }, { -12074, 10, -4 }, { -6, 10, -4 }, { 12077, 10, -4 }, { -12084, 10, -4 }, { -7, 10, -4 }, { 12077, 10, -4 }, { -12083, 10, -4 }, { -6, 10, -4 }, { -9, 10, -4 }, { -7, 10, -4 }, { 2159, 10, -3 }, { -2158, 10, -3 }, { 21593, 10, -4 }, { -21575, 10, -4 }, { 21551, 10, -4 }, { -21562, 10, -4 }, { 2155, 10, -3 }, { -21563, 10, -4 }, { -9, 10, -4 }, { 8756, 10, -4 }, { -8852, 10, -4 }, { 67, 10, -4 }, { -4, 10, -4 }, { 2, 10, -4 }, { -8909, 10, -4 }, { 8696, 10, -4 }, { 191, 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 "000DD1EC00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 673282, 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 { 35646, 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 { "10090160 65 18341609287780419173", "104564 63 17762343913084147388", "1100329 8 18410567358571295226", "11045515 52 17258212402578386410", "11421498 54 17632021832375762345", "12236239 1 17775283842236218001", "12363563 72 17400358945861461531", "12422481 6 17974603409082652163", "12553582 1 17259350964597209991", "12592029 89 18335697183381535721", "12643181 29 18340498824850734628", "12730499 353 18261960648585117529", "12741549 16 16457103849940381367", "12788726 201 17905312280272686050", "13004483 165 17547851218992134578", "13052359 8 18267301113192622178", "13083527 12 17830440696597553251", "13140716 1 18411138017521072801", "13540713 4 17841722004654997040", "13540713 5 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15 18054516799100594248", "3060560 45 18336824195674462292", "3091708 16 9048292960837353139", "3178227 256 18336554798113964384", "3380486 145 16401101341739192948", "3383291 50 18194684770693184314", "38695281 34 18411411774684333901", "404807 14 15046426652576027900", "4340502 62 18410302393823215425", "4409770 3 18122905601524074551", "474 4 18342178825865422089", "5364581 5 16247694640707937082", "59755656 520 18411696625336768364", "6138700 20 18123756349147356358", "621550 34 18261674762598022325", "633830 44 18130518435061279133", "6669772 16 18340771447182982014", "7164475 11 17687748654910348276", "7399639 24 18260259721129410397", "81228 2 17758667141573730721", "8272917 22 18268432330902525701" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 4731, 10, -1 }, { 757, 10, -2 }, { 554, 10, -2 }, { 111, 10, -2 }, { 579, 10, -2 }, { 944, 10, -2 }, { 0, 10, 0 }, { -862, 10, -2 }, { 0, 10, 0 }, { -201, 10, -2 }, { 0, 10, 0 }, { 69, 10, -2 }, { 38, 10, -2 }, { 0, 10, 0 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1062097, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2515, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.28", "10 0.4", "11 0.41", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.14", "17 -0.15", "18 -0.15", "19 -0.14", "2 -0.57", "20 -0.15", "21 -0.15", "22 0.47", "23 0.14", "24 0.14", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "37 0.4", "38 0.4", "4 -0.9", "5 -0.05", "6 0.09", "8 0.05", "9 0.05" } }, { 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 { 2, 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 { "7", "1 4 cation", "1 4 donor", "3 2 3 22 cation", "5 1 5 6 7 10 rings", "6 2 3 7 10 11 22 rings", "6 8 12 13 16 17 18 rings", "6 9 14 15 19 20 21 rings" } } }, count { heavy-atom 24, 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 } } }