PC-Compounds ::= { { id { id cid 92409 }, 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 }, element { o, o, n, c, c, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 25 }, aid2 { 11, 40, 11, 5, 8, 9, 5, 6, 11, 26, 27, 28, 7, 29, 30, 8, 31, 32, 33, 34, 10, 35, 36, 12, 37, 38, 13, 39, 14, 15, 16, 18, 17, 19, 20, 41, 21, 42, 22, 43, 23, 44, 24, 45, 25, 46, 24, 47, 25, 48, 49, 50 }, order { 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, double, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 4, above 5, top 6, bottom 11, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { -72505, 10, -4 }, { -59532, 10, -4 }, { -25843, 10, -4 }, { -50343, 10, -4 }, { -36621, 10, -4 }, { -51024, 10, -4 }, { -39305, 10, -4 }, { -25969, 10, -4 }, { -1285, 10, -3 }, { -1813, 10, -4 }, { -60969, 10, -4 }, { 11653, 10, -4 }, { 22552, 10, -4 }, { 35005, 10, -4 }, { 21517, 10, -4 }, { 44372, 10, -4 }, { 17346, 10, -4 }, { 36925, 10, -4 }, { 24748, 10, -4 }, { 56093, 10, -4 }, { 16359, 10, -4 }, { 48648, 10, -4 }, { 2376, 10, -3 }, { 58232, 10, -4 }, { 19565, 10, -4 }, { -52012, 10, -4 }, { -36404, 10, -4 }, { -35055, 10, -4 }, { -60485, 10, -4 }, { -50812, 10, -4 }, { -39324, 10, -4 }, { -40533, 10, -4 }, { -24009, 10, -4 }, { -18531, 10, -4 }, { -10692, 10, -4 }, { -12975, 10, -4 }, { -3731, 10, -4 }, { -1385, 10, -4 }, { 12406, 10, -4 }, { -79604, 10, -4 }, { 42818, 10, -4 }, { 14799, 10, -4 }, { 2953, 10, -3 }, { 28011, 10, -4 }, { 63555, 10, -4 }, { 13083, 10, -4 }, { 50312, 10, -4 }, { 26252, 10, -4 }, { 67358, 10, -4 }, { 18791, 10, -4 } }, y { { 12732, 10, -4 }, { 17515, 10, -4 }, { 3409, 10, -4 }, { 4971, 10, -4 }, { 10842, 10, -4 }, { -9901, 10, -4 }, { -17339, 10, -4 }, { -10764, 10, -4 }, { 9421, 10, -4 }, { 2379, 10, -4 }, { 12417, 10, -4 }, { 85, 10, -2 }, { 2521, 10, -4 }, { 10232, 10, -4 }, { -11907, 10, -4 }, { 10831, 10, -4 }, { -15471, 10, -4 }, { 16647, 10, -4 }, { -21261, 10, -4 }, { 18117, 10, -4 }, { -29012, 10, -4 }, { 23933, 10, -4 }, { -34803, 10, -4 }, { 24669, 10, -4 }, { -38679, 10, -4 }, { 6393, 10, -4 }, { 21344, 10, -4 }, { 10817, 10, -4 }, { -14201, 10, -4 }, { -113, 10, -2 }, { -27767, 10, -4 }, { -17507, 10, -4 }, { -11936, 10, -4 }, { -16665, 10, -4 }, { 8982, 10, -4 }, { 20028, 10, -4 }, { 3411, 10, -4 }, { -8301, 10, -4 }, { 19053, 10, -4 }, { 17558, 10, -4 }, { 5782, 10, -4 }, { -803, 10, -3 }, { 16162, 10, -4 }, { -18362, 10, -4 }, { 18692, 10, -4 }, { -32031, 10, -4 }, { 29038, 10, -4 }, { -4233, 10, -3 }, { 30342, 10, -4 }, { -49223, 10, -4 } }, z { { -2841, 10, -4 }, { 1528, 10, -3 }, { -6409, 10, -4 }, { -3217, 10, -4 }, { 275, 10, -4 }, { 204, 10, -4 }, { -6104, 10, -4 }, { -2528, 10, -4 }, { -3407, 10, -4 }, { -11287, 10, -4 }, { 4268, 10, -4 }, { -8377, 10, -4 }, { -3075, 10, -4 }, { -936, 10, -4 }, { 351, 10, -4 }, { -11081, 10, -4 }, { 13002, 10, -4 }, { 11154, 10, -4 }, { -9254, 10, -4 }, { -9062, 10, -4 }, { 16198, 10, -4 }, { 13173, 10, -4 }, { -6058, 10, -4 }, { 3065, 10, -4 }, { 6667, 10, -4 }, { -13983, 10, -4 }, { -2922, 10, -4 }, { 11153, 10, -4 }, { -3294, 10, -4 }, { 11092, 10, -4 }, { -273, 10, -3 }, { -1701, 10, -3 }, { 821, 10, -3 }, { -792, 10, -3 }, { 7355, 10, -4 }, { -6241, 10, -4 }, { -22046, 10, -4 }, { -9258, 10, -4 }, { -11031, 10, -4 }, { 1907, 10, -4 }, { -20576, 10, -4 }, { 20496, 10, -4 }, { 191, 10, -2 }, { -19202, 10, -4 }, { -16933, 10, -4 }, { 26104, 10, -4 }, { 22614, 10, -4 }, { -13481, 10, -4 }, { 4637, 10, -4 }, { 9152, 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 "000168F900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 629312, 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 { 35576, 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 { "10554248 39 17986381188951133477", "10906281 52 17822304520973746732", "12107183 9 17691973657357771849", "12596602 18 18201443588557838299", "12730499 353 18409457976807648402", "12788726 201 17274831194973532033", "13073987 5 18411423891530705513", "13533116 47 18340487751691711377", "13540713 4 17606104096571726789", "13631057 29 18197213870489986287", "13955234 65 18338233748291323914", "14114206 34 14835860485868378115", "14118638 360 18411696600463555351", "14347329 18 15912780383924404289", "14347424 109 18265052419442411777", "14461889 52 18041569126149148915", "14565420 104 18340477963356216976", "146900 427 18412258445718993896", "14739800 52 18060408106280907089", "14790565 3 18192435392465243468", "14863182 85 18113344111154351054", "15142526 21 18127963316262329944", "15183329 4 12535357813019947988", "16992610 120 18043542801725882956", "17980427 23 17096652191475559974", "20511986 3 18341038675821158829", "20567600 347 18333448768440130794", "21033648 29 18198335363718296016", "21120745 212 17261320199008727710", "21421861 104 18262513685073180602", "21424621 283 18270396234826605640", "21796203 349 17687210611240720842", "22224240 67 18262231231123799908", "22956985 138 17678157314750617274", "23559900 14 17844815780718635215", "239999 70 18340208484017604494", "300161 21 18410289216663032869", "3411729 13 18411417302344245174", "34934 24 18342454863560839581", "4073 2 18335146414424916115", "427121 178 18334573573282877918", "4340502 62 18261112980184043472", "5104073 3 18409170987646986995", "5758199 1 18335703892358153444", "59755656 520 18263635333748377222", "621550 34 18187358801282127076", "633830 44 18130217285356194500", "6442390 28 18338794641276825910", "9658208 31 18196936785159132374" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 49777, 10, -2 }, { 1549, 10, -2 }, { 379, 10, -2 }, { 127, 10, -2 }, { 2008, 10, -2 }, { 393, 10, -2 }, { 3, 10, -1 }, { -1349, 10, -2 }, { 14, 10, -1 }, { -443, 10, -2 }, { 97, 10, -2 }, { -78, 10, -2 }, { 7, 10, -2 }, { -5, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 1057061, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2774, 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 "2012.02.08" }, value ivec { 1, 116, 140, 55, 134, 36, 72, 118, 128, 42, 114, 104, 12, 28, 54, 31, 103, 73, 130, 108, 58, 33, 65, 62, 131, 59, 100, 119, 13, 48, 113, 82, 67, 115, 22, 69, 49, 43, 39, 11, 110, 87, 21, 121, 126, 45, 56, 138, 137, 92, 6, 95, 102, 4, 23, 97, 26, 139, 101, 32, 44, 105, 77, 30, 14, 46, 27, 94, 61, 107, 124, 80, 96, 19, 125, 53, 64, 91, 135, 127, 81, 122, 109, 15, 35, 75, 50, 98, 52, 132, 90, 10, 106, 84, 71, 51, 40, 123, 141, 136, 93, 129, 9, 133, 76, 16, 68, 86, 111, 8, 24, 112, 47, 5, 18, 63, 117, 88, 78, 70, 20, 57, 89, 83, 3, 29, 37, 34, 41, 2, 120, 85, 17, 99, 74, 79, 60, 66, 25, 38, 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 { "35", "1 -0.65", "10 0.14", "11 0.66", "12 -0.29", "13 -0.06", "14 0.03", "15 0.03", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "3 -0.81", "39 0.15", "4 0.06", "40 0.5", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "48 0.15", "49 0.15", "5 0.27", "50 0.15", "8 0.27", "9 0.27" } }, { 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 { 72, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 cation", "3 1 2 11 anion", "6 14 16 18 20 22 24 rings", "6 15 17 19 21 23 25 rings", "6 3 4 5 6 7 8 rings" } } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }