PC-Compounds ::= { { id { id cid 5246420 }, 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 }, element { s, si, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 4, 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, 15, 16, 16, 16, 17, 17, 17 }, aid2 { 2, 45, 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 }, order { 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 }, conformers { { x { { -386, 10, -4 }, { 15, 10, -3 }, { 13835, 10, -4 }, { -137, 10, -2 }, { 375, 10, -4 }, { 26709, 10, -4 }, { -16258, 10, -4 }, { -10405, 10, -4 }, { 25964, 10, -4 }, { 36321, 10, -4 }, { 3091, 10, -3 }, { -2884, 10, -4 }, { -24174, 10, -4 }, { -244, 10, -2 }, { -23168, 10, -4 }, { -11631, 10, -4 }, { -7258, 10, -4 }, { 36233, 10, -4 }, { 20742, 10, -4 }, { 22819, 10, -4 }, { 36551, 10, -4 }, { 33043, 10, -4 }, { 46516, 10, -4 }, { 28528, 10, -4 }, { 26256, 10, -4 }, { 41717, 10, -4 }, { 3318, 10, -4 }, { -5061, 10, -4 }, { 2934, 10, -4 }, { -33595, 10, -4 }, { -18602, 10, -4 }, { -26476, 10, -4 }, { -18414, 10, -4 }, { -29558, 10, -4 }, { -32017, 10, -4 }, { -25706, 10, -4 }, { -31546, 10, -4 }, { -24111, 10, -4 }, { -2338, 10, -4 }, { -13332, 10, -4 }, { -19834, 10, -4 }, { -9531, 10, -4 }, { -13311, 10, -4 }, { 3287, 10, -4 }, { 863, 10, -3 } }, y { { -325, 10, -4 }, { -83, 10, -4 }, { -8124, 10, -4 }, { -7641, 10, -4 }, { 15857, 10, -4 }, { -33, 10, -2 }, { -21095, 10, -4 }, { 24476, 10, -4 }, { 11887, 10, -4 }, { -7119, 10, -4 }, { -9881, 10, -4 }, { -28209, 10, -4 }, { -2762, 10, -3 }, { -21057, 10, -4 }, { 16134, 10, -4 }, { 3485, 10, -3 }, { 31251, 10, -4 }, { 15537, 10, -4 }, { 15791, 10, -4 }, { 16938, 10, -4 }, { -17991, 10, -4 }, { -2862, 10, -4 }, { -367, 10, -3 }, { -20578, 10, -4 }, { -5485, 10, -4 }, { -8838, 10, -4 }, { -28274, 10, -4 }, { -38865, 10, -4 }, { -25561, 10, -4 }, { -22287, 10, -4 }, { -27163, 10, -4 }, { -38107, 10, -4 }, { -19848, 10, -4 }, { -30654, 10, -4 }, { -13187, 10, -4 }, { 10998, 10, -4 }, { 2314, 10, -3 }, { 9625, 10, -4 }, { 40574, 10, -4 }, { 29996, 10, -4 }, { 41863, 10, -4 }, { 25086, 10, -4 }, { 40314, 10, -4 }, { 34158, 10, -4 }, { 923, 10, -3 } }, z { { -21733, 10, -4 }, { -175, 10, -4 }, { 495, 10, -3 }, { 5256, 10, -4 }, { 4765, 10, -4 }, { 1392, 10, -4 }, { 1483, 10, -4 }, { 1416, 10, -4 }, { -118, 10, -4 }, { 12627, 10, -4 }, { -11743, 10, -4 }, { -521, 10, -4 }, { 12795, 10, -4 }, { -11447, 10, -4 }, { 408, 10, -4 }, { 12557, 10, -4 }, { -11913, 10, -4 }, { -1688, 10, -4 }, { -886, 10, -3 }, { 9088, 10, -4 }, { 14009, 10, -4 }, { 22181, 10, -4 }, { 10621, 10, -4 }, { -11752, 10, -4 }, { -20563, 10, -4 }, { -1328, 10, -3 }, { 8517, 10, -4 }, { -2239, 10, -4 }, { -9375, 10, -4 }, { 14513, 10, -4 }, { 22223, 10, -4 }, { 10647, 10, -4 }, { -20474, 10, -4 }, { -12722, 10, -4 }, { -11374, 10, -4 }, { 975, 10, -3 }, { -1004, 10, -4 }, { -8311, 10, -4 }, { 13563, 10, -4 }, { 22236, 10, -4 }, { 10719, 10, -4 }, { -20616, 10, -4 }, { -13131, 10, -4 }, { -12531, 10, -4 }, { -24316, 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 "00500DD400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 104735, 10, -3 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 15223, 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 { "1 1 17400921899413089164", "11578080 2 17533755346632335181", "12553582 1 18124038089842203458", "12788726 201 18412537704397478192", "13027679 85 18048312541987688141", "13132413 78 18121512503064139133", "13140716 1 18410856589704567681", "13538477 17 18260831466958822032", "13681431 1 17978229683660093077", "14178342 30 17620466918081292520", "15309172 13 17904769877506151064", "15490181 7 17978787913465710775", "15502708 68 17400921899508203704", "15881359 60 17632284718296139550", "15906896 17 18270673152146293111", "16945 1 18338238141805009888", "19868273 325 18339080513703896614", "20097449 115 18192993948413432530", "20510252 161 18271523087572590400", "20600515 1 18191012594321844710", "20645476 183 18048610226619347412", "20645477 70 17331117711892640215", "20671657 1 16974205796155167713", "20711985 344 18339654373027470942", "21041028 32 18193006039147284467", "21296965 67 18192432089487374667", "21524375 3 17905607700891674715", "21731228 192 17979071574744429240", "22112679 90 17980518789717973289", "2334 1 18266459995371477497", "23402539 116 18270381837826846831", "23419403 2 17470400430114720140", "23526113 38 17681526441077858295", "23557571 272 18340767130703399528", "23558518 356 18197496220932623910", "23559900 14 17840312117474181942", "23598291 2 17192652892580790335", "23598294 1 18337400421376972994", "2748010 2 18340200915941726587", "305870 269 17545876036536436128", "3071541 236 18264478495208966418", "31174 14 17543362999869822739", "352729 6 18410856512395155848", "4175511 71 18125176071439165883", "458136 41 17402076408049942705", "5845 1 14807985224445264871", "7364860 26 17403747038790701747", "81228 2 18410575076078425832", "9981440 41 17055789795791974858" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 35431, 10, -2 }, { 425, 10, -2 }, { 417, 10, -2 }, { 152, 10, -2 }, { 38, 10, -1 }, { 19, 10, -1 }, { -54, 10, -2 }, { -19, 10, -1 }, { 75, 10, -2 }, { -365, 10, -2 }, { 75, 10, -2 }, { -1, 10, -2 }, { -1, 10, -2 }, { 3, 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 { 672243, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2253, 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, 3, 2, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "9", "1 -0.51", "2 1.22", "3 -0.58", "4 -0.58", "45 0.18", "5 -0.58", "6 0.28", "7 0.28", "8 0.28" } }, { 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 { 6, 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 { "3", "4 6 9 10 11 hydrophobe", "4 7 12 13 14 hydrophobe", "4 8 15 16 17 hydrophobe" } } }, count { heavy-atom 17, 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 } } }