PC-Compounds ::= { { id { id cid 60900 }, 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, 51, 52, 53, 54 }, element { cl, cl, f, o, o, o, o, o, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 22, 23, 24, 24, 24, 25, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 12, 16, 21, 13, 48, 17, 49, 23, 27, 54, 29, 10, 13, 14, 20, 11, 15, 30, 12, 19, 31, 16, 18, 17, 23, 16, 32, 33, 17, 34, 35, 36, 37, 22, 24, 25, 21, 38, 39, 40, 41, 42, 22, 43, 26, 27, 44, 45, 46, 28, 47, 29, 50, 51, 52, 29, 53 }, order { single, single, single, single, single, single, single, double, 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, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 13, bottom 14, below 20, parity any, type tetrahedral }, tetrahedral { center 10, above 9, top 11, bottom 15, below 30, parity any, type tetrahedral }, tetrahedral { center 11, above 10, top 12, bottom 19, below 31, parity any, type tetrahedral }, tetrahedral { center 12, above 1, top 11, bottom 16, below 18, parity clockwise, type tetrahedral }, tetrahedral { center 13, above 4, top 9, bottom 17, below 23, parity clockwise, type tetrahedral }, tetrahedral { center 16, above 2, top 12, bottom 14, below 36, parity any, type tetrahedral }, tetrahedral { center 17, above 5, top 13, bottom 15, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 18, above 12, top 22, bottom 24, below 25, parity any, type tetrahedral }, tetrahedral { center 21, above 3, top 19, bottom 22, below 43, parity clockwise, 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, 51, 52, 53, 54 }, conformers { { x { { -14246, 10, -4 }, { -7906, 10, -4 }, { -32136, 10, -4 }, { 32037, 10, -4 }, { 39497, 10, -4 }, { 44039, 10, -4 }, { 68306, 10, -4 }, { -63003, 10, -4 }, { 19178, 10, -4 }, { 10297, 10, -4 }, { -38, 10, -2 }, { -11487, 10, -4 }, { 32455, 10, -4 }, { 12487, 10, -4 }, { 19014, 10, -4 }, { -205, 10, -3 }, { 33447, 10, -4 }, { -25944, 10, -4 }, { -11802, 10, -4 }, { 21244, 10, -4 }, { -25526, 10, -4 }, { -33018, 10, -4 }, { 44667, 10, -4 }, { -24767, 10, -4 }, { -34773, 10, -4 }, { -4491, 10, -3 }, { 57654, 10, -4 }, { -46604, 10, -4 }, { -52349, 10, -4 }, { 9151, 10, -4 }, { -2585, 10, -4 }, { 12323, 10, -4 }, { 18455, 10, -4 }, { 1785, 10, -3 }, { 16323, 10, -4 }, { -1618, 10, -4 }, { 38948, 10, -4 }, { -6486, 10, -4 }, { -12821, 10, -4 }, { 26677, 10, -4 }, { 26866, 10, -4 }, { 11829, 10, -4 }, { -24557, 10, -4 }, { -18427, 10, -4 }, { -20649, 10, -4 }, { -34608, 10, -4 }, { -31588, 10, -4 }, { 31716, 10, -4 }, { 49113, 10, -4 }, { -49515, 10, -4 }, { 60014, 10, -4 }, { 57344, 10, -4 }, { -52355, 10, -4 }, { 6658, 10, -3 } }, y { { -4392, 10, -4 }, { -33316, 10, -4 }, { 31733, 10, -4 }, { -1111, 10, -4 }, { 23236, 10, -4 }, { -18288, 10, -4 }, { -6793, 10, -4 }, { -2, 10, -1 }, { -3263, 10, -4 }, { 8641, 10, -4 }, { 7965, 10, -4 }, { -5285, 10, -4 }, { 866, 10, -4 }, { -16074, 10, -4 }, { 20896, 10, -4 }, { -17736, 10, -4 }, { 16015, 10, -4 }, { -5553, 10, -4 }, { 20774, 10, -4 }, { -4359, 10, -4 }, { 20364, 10, -4 }, { 7885, 10, -4 }, { -6543, 10, -4 }, { -7271, 10, -4 }, { -17214, 10, -4 }, { 8872, 10, -4 }, { 1236, 10, -4 }, { -16238, 10, -4 }, { -3046, 10, -4 }, { 8488, 10, -4 }, { 7665, 10, -4 }, { -16122, 10, -4 }, { -24797, 10, -4 }, { 24007, 10, -4 }, { 29389, 10, -4 }, { -19531, 10, -4 }, { 1828, 10, -3 }, { 29544, 10, -4 }, { 22566, 10, -4 }, { 4177, 10, -4 }, { -13371, 10, -4 }, { -5032, 10, -4 }, { 20819, 10, -4 }, { 268, 10, -4 }, { -17065, 10, -4 }, { -654, 10, -3 }, { -27249, 10, -4 }, { -10664, 10, -4 }, { 22116, 10, -4 }, { 18469, 10, -4 }, { 4143, 10, -4 }, { 9963, 10, -4 }, { -2505, 10, -3 }, { -8849, 10, -4 } }, z { { 18339, 10, -4 }, { 4351, 10, -4 }, { -4392, 10, -4 }, { 18448, 10, -4 }, { 11936, 10, -4 }, { -3833, 10, -4 }, { -4777, 10, -4 }, { 12527, 10, -4 }, { -257, 10, -3 }, { 1717, 10, -4 }, { -4343, 10, -4 }, { 116, 10, -4 }, { 4353, 10, -4 }, { 2607, 10, -4 }, { -1211, 10, -4 }, { -2564, 10, -4 }, { 1316, 10, -4 }, { -6988, 10, -4 }, { -1531, 10, -4 }, { -17939, 10, -4 }, { -8085, 10, -4 }, { -4135, 10, -4 }, { -231, 10, -4 }, { -22363, 10, -4 }, { -2662, 10, -4 }, { 2036, 10, -4 }, { -146, 10, -4 }, { 3474, 10, -4 }, { 6548, 10, -4 }, { 12654, 10, -4 }, { -15215, 10, -4 }, { 13573, 10, -4 }, { -352, 10, -4 }, { -11659, 10, -4 }, { 5156, 10, -4 }, { -13338, 10, -4 }, { -7875, 10, -4 }, { -5417, 10, -4 }, { 9241, 10, -4 }, { -22103, 10, -4 }, { -20589, 10, -4 }, { -23445, 10, -4 }, { -18979, 10, -4 }, { -27095, 10, -4 }, { -25058, 10, -4 }, { -27184, 10, -4 }, { -5293, 10, -4 }, { 20213, 10, -4 }, { 11368, 10, -4 }, { 4126, 10, -4 }, { 10117, 10, -4 }, { -6652, 10, -4 }, { 6068, 10, -4 }, { -14126, 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 "0000EDE400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1051161, 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 { 61018, 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 { "10366900 7 17530963605015257618", "10675989 125 16679770845818643581", "12107698 1 18408885139723544928", "12236239 1 17632297908040406970", "12403259 226 18410849979750366325", "12403259 415 18343293765163470488", "12403814 3 18272927250537628069", "12422481 6 18341621395461739497", "13140716 1 18191306198149322179", "13224815 77 18335134310668973141", "13402501 40 18411702088376523115", "14223421 5 18263362491465916845", "14341114 176 18411420617943004932", "14790565 3 18408611361344403844", "15042514 8 18263085590445370723", "15196674 1 18411416249792342949", "15209289 33 18408040710598659527", "15788980 27 18410289220235073094", "16945 1 18336250314892031615", "17349148 13 17385443223904437705", "1813 80 17386005109165133429", "18608769 82 18335425707120676370", "19591789 44 18409446964316367927", "20028762 73 18342737472736925495", "21033648 29 18335124402327484584", "21267235 1 18408892836262546436", "21279426 13 18195247716018614694", "22182313 1 18058455309199744375", "23402539 116 18342171185060424534", "23522609 53 18120969228277546148", "23559900 14 18341887546016334512", "335352 9 18411138043211820471", "3380486 145 17903089059113242883", "3383291 50 18187075119041178922", "350125 39 18410296899705449372", "392239 28 18335149708680682723", "469060 322 18263380139413235745", "5104073 3 18341046410323990824", "5265222 85 18269564982824765526", "59755656 215 18334857182305005543", "9709674 26 18339355400564700588" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 56393, 10, -2 }, { 1182, 10, -2 }, { 267, 10, -2 }, { 132, 10, -2 }, { 535, 10, -2 }, { 2, 10, -1 }, { -12, 10, -2 }, { -64, 10, -2 }, { 16, 10, -1 }, { -82, 10, -2 }, { 3, 10, -2 }, { -34, 10, -2 }, { -14, 10, -2 }, { 75, 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 { 1202524, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3172, 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, 43, 34, 30, 50, 31, 12, 47, 38, 24, 32, 52, 22, 36, 20, 33, 40, 46, 44, 56, 5, 27, 54, 16, 7, 57, 59, 18, 23, 55, 2, 41, 8, 25, 19, 39, 48, 17, 11, 42, 61, 4, 53, 35, 49, 21, 45, 9, 29, 58, 62, 26, 3, 37, 28, 14, 6, 60, 15, 10, 51, 13 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "27", "1 -0.29", "12 0.29", "13 0.34", "16 0.29", "17 0.28", "18 0.28", "2 -0.29", "21 0.48", "22 -0.28", "23 0.45", "25 -0.29", "26 -0.14", "27 0.34", "28 -0.14", "29 0.54", "3 -0.34", "4 -0.68", "47 0.15", "48 0.4", "49 0.4", "5 -0.68", "50 0.15", "53 0.15", "54 0.4", "6 -0.57", "7 -0.68", "8 -0.57" } }, { 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 { 34, 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 { "12", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 acceptor", "1 7 donor", "1 8 acceptor", "5 9 10 13 15 17 rings", "6 11 12 18 19 21 22 rings", "6 18 22 25 26 28 29 rings", "6 9 10 11 12 14 16 rings" } } }, count { heavy-atom 29, atom-chiral 9, atom-chiral-def 4, atom-chiral-undef 5, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }