PC-Compounds ::= { { id { id cid 16187882 }, 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 }, element { s, o, o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 12, 13, 13, 14, 14, 15, 15, 15, 16, 16, 17, 18, 18, 18, 20, 21, 21, 21, 22, 22, 23, 24, 25, 25, 25 }, aid2 { 10, 18, 11, 19, 7, 9, 11, 19, 20, 38, 20, 24, 8, 13, 10, 14, 15, 26, 27, 12, 12, 28, 16, 29, 17, 30, 31, 32, 33, 17, 34, 35, 19, 36, 37, 22, 23, 24, 25, 23, 39, 40, 41, 42, 43, 44 }, order { single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -11629, 10, -4 }, { -4665, 10, -3 }, { 19288, 10, -4 }, { -32714, 10, -4 }, { 16537, 10, -4 }, { 28713, 10, -4 }, { -21816, 10, -4 }, { -15267, 10, -4 }, { -3942, 10, -3 }, { -19713, 10, -4 }, { -37241, 10, -4 }, { -30037, 10, -4 }, { -17617, 10, -4 }, { -4873, 10, -4 }, { -51025, 10, -4 }, { -7215, 10, -4 }, { -874, 10, -4 }, { 1035, 10, -4 }, { 13315, 10, -4 }, { 27414, 10, -4 }, { 48372, 10, -4 }, { 35864, 10, -4 }, { 46579, 10, -4 }, { 39243, 10, -4 }, { 59732, 10, -4 }, { -32428, 10, -4 }, { -43504, 10, -4 }, { -33576, 10, -4 }, { -22343, 10, -4 }, { 358, 10, -4 }, { -58326, 10, -4 }, { -47668, 10, -4 }, { -56157, 10, -4 }, { -4168, 10, -4 }, { 7176, 10, -4 }, { 3904, 10, -4 }, { -2691, 10, -4 }, { 10588, 10, -4 }, { 35144, 10, -4 }, { 5348, 10, -3 }, { 40117, 10, -4 }, { 6854, 10, -3 }, { 57225, 10, -4 }, { 62293, 10, -4 } }, y { { 29811, 10, -4 }, { 6014, 10, -4 }, { 26804, 10, -4 }, { -8158, 10, -4 }, { 12932, 10, -4 }, { -5521, 10, -4 }, { -9436, 10, -4 }, { 2142, 10, -4 }, { -202, 10, -2 }, { 15332, 10, -4 }, { 4244, 10, -4 }, { 16179, 10, -4 }, { -22105, 10, -4 }, { 537, 10, -4 }, { -24069, 10, -4 }, { -23411, 10, -4 }, { -1209, 10, -3 }, { 30927, 10, -4 }, { 23374, 10, -4 }, { 3936, 10, -4 }, { -13131, 10, -4 }, { 5619, 10, -4 }, { -3168, 10, -4 }, { -13877, 10, -4 }, { -22684, 10, -4 }, { -28434, 10, -4 }, { -18028, 10, -4 }, { 25743, 10, -4 }, { -31342, 10, -4 }, { 9034, 10, -4 }, { -15941, 10, -4 }, { -26464, 10, -4 }, { -32856, 10, -4 }, { -33259, 10, -4 }, { -13022, 10, -4 }, { 41423, 10, -4 }, { 27443, 10, -4 }, { 11266, 10, -4 }, { 13043, 10, -4 }, { -2169, 10, -4 }, { -21423, 10, -4 }, { -1857, 10, -3 }, { -32286, 10, -4 }, { -24737, 10, -4 } }, z { { -8677, 10, -4 }, { 17763, 10, -4 }, { -1066, 10, -3 }, { 5588, 10, -4 }, { 8099, 10, -4 }, { 16499, 10, -4 }, { -3658, 10, -4 }, { -8427, 10, -4 }, { 1044, 10, -3 }, { -3455, 10, -4 }, { 10016, 10, -4 }, { 5015, 10, -4 }, { -8178, 10, -4 }, { -17816, 10, -4 }, { 1508, 10, -4 }, { -17354, 10, -4 }, { -22207, 10, -4 }, { 4123, 10, -4 }, { -489, 10, -4 }, { 7028, 10, -4 }, { 4662, 10, -4 }, { -3731, 10, -4 }, { -4871, 10, -4 }, { 15058, 10, -4 }, { 3723, 10, -4 }, { 12116, 10, -4 }, { 20395, 10, -4 }, { 8775, 10, -4 }, { -5015, 10, -4 }, { -22107, 10, -4 }, { 745, 10, -4 }, { -863, 10, -3 }, { 5541, 10, -4 }, { -2077, 10, -3 }, { -29436, 10, -4 }, { 5358, 10, -4 }, { 13802, 10, -4 }, { 16176, 10, -4 }, { -11495, 10, -4 }, { -13207, 10, -4 }, { 22815, 10, -4 }, { 8753, 10, -4 }, { 8359, 10, -4 }, { -6727, 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 "00F701EA00000006" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 761625, 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 { 3047, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "11370993 144 17060040537841369578", "11370993 70 10087646987400555216", "12422481 6 18130239146238226683", "12553582 1 18339348773488250286", "12597179 24 17835234550563673861", "12633257 1 18411430488030864305", "12839892 36 17845663663361112871", "13103583 49 18341061739241774025", "13140716 1 18341896294485233025", "13533116 47 18118687862425284539", "13726171 33 18125752074263183668", "14251764 30 18334016069074389522", "15403338 16 17968090863955862947", "15537594 2 18261688033592954784", "16110190 28 18343862221718282056", "17349148 13 17916304029923495919", "17357779 13 13407374927647973212", "1813 80 17676485102828441900", "19319366 153 17760097606507864564", "20291156 8 18335135397586031320", "21033648 29 16773806869730081106", "21095088 737 10737292312023280510", "21304304 249 18410016520704859595", "21403212 168 17916304931692567545", "22950370 63 18335426755350646168", "23559900 14 18042398196460414173", "23566358 27 18189058766718414084", "23598288 3 18336819793522907740", "238918 7 17773597109530476830", "2818148 4 18265335182423780804", "465052 167 18335996328175526929", "56633871 153 18272929461829438663", "57724786 102 14692289612161628914", "6034566 193 10663251331805139115", "6786 2 16160996048506989037", "7097593 13 18125718134760924421", "7970288 3 18335416855425551906" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 49166, 10, -2 }, { 104, 10, -1 }, { 354, 10, -2 }, { 167, 10, -2 }, { 775, 10, -2 }, { 143, 10, -2 }, { -34, 10, -2 }, { -774, 10, -2 }, { 485, 10, -2 }, { -106, 10, -2 }, { -51, 10, -2 }, { -35, 10, -2 }, { -52, 10, -2 }, { -64, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 1041999, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2769, 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 { 6, 83, 9, 17, 63, 20, 39, 41, 64, 99, 73, 38, 1, 27, 57, 81, 54, 21, 47, 62, 2, 52, 85, 72, 8, 91, 98, 86, 11, 79, 65, 59, 68, 93, 94, 80, 29, 37, 90, 15, 4, 101, 67, 3, 26, 14, 66, 58, 71, 51, 78, 12, 60, 7, 45, 53, 48, 100, 75, 97, 34, 10, 95, 31, 18, 42, 88, 13, 56, 92, 76, 50, 49, 24, 44, 84, 16, 69, 46, 36, 33, 28, 82, 5, 96, 89, 32, 77, 74, 23, 25, 22, 19, 61, 70, 102, 55, 35, 87, 40, 30, 43 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.33", "10 0.07", "11 0.62", "12 -0.14", "13 -0.15", "14 -0.15", "16 -0.15", "17 -0.15", "18 0.29", "19 0.57", "2 -0.57", "20 0.43", "21 -0.14", "22 -0.15", "23 -0.15", "24 0.16", "25 0.14", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "34 0.15", "35 0.15", "38 0.37", "39 0.15", "4 -0.48", "40 0.15", "41 0.15", "5 -0.55", "6 -0.62", "7 0.12", "8 0.03", "9 0.3" } }, { 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 { 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 { "6", "1 2 acceptor", "1 3 acceptor", "1 5 donor", "6 4 7 8 10 11 12 rings", "6 6 20 21 22 23 24 rings", "6 7 8 13 14 16 17 rings" } } }, count { heavy-atom 25, 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 3 } } }