PC-Compounds ::= { { id { id cid 7794 }, 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 }, element { o, 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 } }, bonds { aid1 { 1, 2, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11 }, aid2 { 9, 3, 5, 6, 12, 4, 13, 14, 7, 15, 16, 9, 17, 18, 19, 20, 21, 8, 22, 10, 11, 23, 24, 25, 26, 27, 28, 29 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 2, above 3, top 5, bottom 6, below 12, 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 }, conformers { { x { { 4839, 10, -3 }, { 14301, 10, -4 }, { 443, 10, -4 }, { -10458, 10, -4 }, { 24234, 10, -4 }, { 19406, 10, -4 }, { -2374, 10, -3 }, { -33228, 10, -4 }, { 3812, 10, -3 }, { -46346, 10, -4 }, { -31122, 10, -4 }, { 13492, 10, -4 }, { 1188, 10, -4 }, { -2513, 10, -4 }, { -11008, 10, -4 }, { -8053, 10, -4 }, { 25133, 10, -4 }, { 2063, 10, -3 }, { 12955, 10, -4 }, { 29417, 10, -4 }, { 19872, 10, -4 }, { -25664, 10, -4 }, { 38599, 10, -4 }, { -47414, 10, -4 }, { -47149, 10, -4 }, { -54677, 10, -4 }, { -33082, 10, -4 }, { -38087, 10, -4 }, { -2102, 10, -3 } }, y { { 4287, 10, -4 }, { -2017, 10, -4 }, { -889, 10, -4 }, { -9032, 10, -4 }, { 7191, 10, -4 }, { -16475, 10, -4 }, { -7339, 10, -4 }, { 185, 10, -3 }, { 7276, 10, -4 }, { 3011, 10, -4 }, { 12138, 10, -4 }, { 1306, 10, -4 }, { -4091, 10, -4 }, { 9683, 10, -4 }, { -6429, 10, -4 }, { -1972, 10, -3 }, { 4262, 10, -4 }, { 17542, 10, -4 }, { -22977, 10, -4 }, { -17174, 10, -4 }, { -20529, 10, -4 }, { -14429, 10, -4 }, { 105, 10, -2 }, { -4724, 10, -4 }, { 12752, 10, -4 }, { 1931, 10, -4 }, { 22154, 10, -4 }, { 10356, 10, -4 }, { 12404, 10, -4 } }, z { { 3941, 10, -4 }, { -3354, 10, -4 }, { 3358, 10, -4 }, { -368, 10, -3 }, { 3945, 10, -4 }, { -3386, 10, -4 }, { 3157, 10, -4 }, { 541, 10, -4 }, { -2052, 10, -4 }, { 7774, 10, -4 }, { -10245, 10, -4 }, { -13785, 10, -4 }, { 13839, 10, -4 }, { 3551, 10, -4 }, { -14301, 10, -4 }, { -3378, 10, -4 }, { 14475, 10, -4 }, { 3724, 10, -4 }, { -9368, 10, -4 }, { -776, 10, -3 }, { 6778, 10, -4 }, { 11198, 10, -4 }, { -12601, 10, -4 }, { 1545, 10, -3 }, { 12703, 10, -4 }, { 755, 10, -4 }, { -6252, 10, -4 }, { -18506, 10, -4 }, { -14382, 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 "00001E7200000010" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 110017, 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 { 20337, 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 { "11062470 55 17703793621513611635", "11401426 45 15985384495191458896", "11543360 7 14045734971843440976", "12251169 10 16950285134813696499", "12932764 1 14836401398417754543", "13690532 89 7853580097422249168", "14123238 8 18333452058031281323", "14252887 29 12901538027879381920", "14325111 11 18411982438552038551", "14897335 6 18272650155837098774", "14993402 34 15267341829381081129", "15219456 202 18335417915812273839", "15501527 16 18411420617816475913", "15775835 57 18130788962450682127", "177051 138 11314309459758987891", "17834072 8 17988653986753874854", "17834076 25 17918557929274418992", "18186145 218 18342745074263906623", "20211469 26 8286200544004630807", "20279233 1 18187372025528635467", "20432913 95 12973879304011507296", "20645464 45 18040435499284903667", "20645476 183 15554441899485591813", "20645477 56 18335139791368853373", "20645477 70 17916874521349300774", "20711985 327 15285360630179489463", "20871999 31 14476953489745774341", "21119208 17 14477244859947190425", "21501925 9 10665227072764211118", "22485316 2 12823298991980420188", "23402539 116 17749383810925127903", "23402655 69 17703790276177459529", "42 15 16298383548106784112", "449060 50 18408606967560620429", "81539 233 18413109455351020462" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 22051, 10, -2 }, { 917, 10, -2 }, { 125, 10, -2 }, { 84, 10, -2 }, { 123, 10, -2 }, { 25, 10, -2 }, { 6, 10, -2 }, { -291, 10, -2 }, { -13, 10, -1 }, { 26, 10, -2 }, { 21, 10, -2 }, { -45, 10, -2 }, { -11, 10, -2 }, { 49, 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 { 404303, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1405, 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 "2012.02.08" }, value ivec { 16, 98, 54, 115, 105, 112, 10, 62, 123, 48, 75, 111, 68, 74, 27, 106, 42, 81, 118, 122, 114, 36, 87, 121, 66, 113, 3, 43, 88, 59, 22, 116, 96, 97, 17, 18, 91, 119, 104, 38, 50, 95, 93, 14, 70, 110, 84, 2, 5, 108, 35, 60, 99, 34, 63, 23, 83, 102, 89, 101, 15, 103, 65, 120, 30, 92, 47, 39, 31, 56, 44, 67, 90, 20, 109, 117, 69, 72, 8, 12, 13, 107, 40, 51, 32, 85, 79, 57, 86, 52, 53, 94, 4, 61, 37, 24, 100, 11, 45, 76, 82, 64, 9, 49, 6, 7, 77, 55, 21, 33, 46, 41, 58, 29, 19, 28, 26, 80, 78, 25, 1, 73, 71 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "10", "1 -0.57", "10 0.14", "11 0.14", "22 0.15", "23 0.06", "4 0.14", "5 0.06", "7 -0.29", "8 -0.28", "9 0.45" } }, { 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 { 5, 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 { "4", "1 1 acceptor", "1 6 hydrophobe", "3 8 10 11 hydrophobe", "5 2 3 4 5 7 hydrophobe" } } }, count { heavy-atom 11, 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 2 } } }