PC-Compounds ::= { { id { id cid 60389337 }, 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, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 12, 12, 13, 14, 14, 14, 15, 15, 16, 16, 16, 17, 18, 18, 19, 19, 20, 21, 22, 23, 23, 24, 24, 25, 25, 26 }, aid2 { 19, 21, 9, 14, 10, 15, 17, 8, 16, 17, 20, 21, 8, 11, 12, 27, 28, 10, 11, 13, 29, 13, 30, 31, 15, 32, 33, 34, 35, 36, 37, 38, 18, 22, 39, 20, 23, 24, 22, 40, 25, 41, 26, 42, 26, 43, 44 }, order { single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, double, single, single } }, stereo { planar { left 18, ltop 17, lbottom 39, right 22, rtop 40, rbottom 21, parity opposite, type planar } }, 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 { { -261, 10, -2 }, { 6048, 10, -4 }, { 31702, 10, -4 }, { 14794, 10, -4 }, { 26007, 10, -4 }, { -2422, 10, -3 }, { 27353, 10, -4 }, { 26092, 10, -4 }, { 17399, 10, -4 }, { 29809, 10, -4 }, { 16197, 10, -4 }, { 39687, 10, -4 }, { 40929, 10, -4 }, { 7593, 10, -4 }, { 20812, 10, -4 }, { 39046, 10, -4 }, { 14621, 10, -4 }, { 1689, 10, -4 }, { -38724, 10, -4 }, { -35967, 10, -4 }, { -1827, 10, -3 }, { -5544, 10, -4 }, { -5024, 10, -3 }, { -45073, 10, -4 }, { -59087, 10, -4 }, { -56555, 10, -4 }, { 3434, 10, -3 }, { 17041, 10, -4 }, { 6567, 10, -4 }, { 48509, 10, -4 }, { 50601, 10, -4 }, { -738, 10, -4 }, { 6877, 10, -4 }, { 21702, 10, -4 }, { 21777, 10, -4 }, { 44493, 10, -4 }, { 37897, 10, -4 }, { 44719, 10, -4 }, { -1378, 10, -4 }, { -182, 10, -3 }, { -52281, 10, -4 }, { -43193, 10, -4 }, { -6806, 10, -3 }, { -6355, 10, -3 } }, y { { 3609, 10, -4 }, { -25587, 10, -4 }, { -35281, 10, -4 }, { 39977, 10, -4 }, { 27171, 10, -4 }, { 11509, 10, -4 }, { 3393, 10, -4 }, { 17263, 10, -4 }, { -17915, 10, -4 }, { -22577, 10, -4 }, { -4975, 10, -4 }, { -1173, 10, -4 }, { -14156, 10, -4 }, { -37069, 10, -4 }, { -43923, 10, -4 }, { 32691, 10, -4 }, { 31691, 10, -4 }, { 25488, 10, -4 }, { -971, 10, -4 }, { 4194, 10, -4 }, { 11843, 10, -4 }, { 18662, 10, -4 }, { -8585, 10, -4 }, { 1633, 10, -4 }, { -10973, 10, -4 }, { -5939, 10, -4 }, { 19344, 10, -4 }, { 18175, 10, -4 }, { -156, 10, -3 }, { 5151, 10, -4 }, { -17675, 10, -4 }, { -43855, 10, -4 }, { -3388, 10, -3 }, { -46731, 10, -4 }, { -52998, 10, -4 }, { 25293, 10, -4 }, { 41716, 10, -4 }, { 35269, 10, -4 }, { 2652, 10, -3 }, { 17911, 10, -4 }, { -12547, 10, -4 }, { 5517, 10, -4 }, { -16844, 10, -4 }, { -7899, 10, -4 } }, z { { 18351, 10, -4 }, { -2699, 10, -4 }, { 6182, 10, -4 }, { 12758, 10, -4 }, { -3335, 10, -4 }, { -6129, 10, -4 }, { -8457, 10, -4 }, { -13796, 10, -4 }, { -3004, 10, -4 }, { 1405, 10, -4 }, { -8079, 10, -4 }, { -38, 10, -2 }, { 1151, 10, -4 }, { 5684, 10, -4 }, { 2819, 10, -4 }, { 476, 10, -4 }, { 3644, 10, -4 }, { -492, 10, -4 }, { 7537, 10, -4 }, { -5159, 10, -4 }, { 5567, 10, -4 }, { 8508, 10, -4 }, { 10104, 10, -4 }, { -1564, 10, -3 }, { -442, 10, -4 }, { -13155, 10, -4 }, { -20734, 10, -4 }, { -19892, 10, -4 }, { -11771, 10, -4 }, { -4179, 10, -4 }, { 4635, 10, -4 }, { 3602, 10, -4 }, { 16157, 10, -4 }, { -7748, 10, -4 }, { 886, 10, -3 }, { 6381, 10, -4 }, { 6544, 10, -4 }, { -8513, 10, -4 }, { -10837, 10, -4 }, { 18709, 10, -4 }, { 20004, 10, -4 }, { -2561, 10, -3 }, { 133, 10, -3 }, { -21236, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "039977D900000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 742511, 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 { 40712, 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 { "10074138 170 16831741507614356704", "10319688 67 17985811865430113128", "1100329 8 18339643455747839270", "11014199 57 17834964070312759678", "114674 6 18410857706607340200", "11552529 35 17404577780493138010", "12107183 9 18054804884121807209", "12156800 1 17266911661468029426", "12553582 1 18123207717812507314", "13533116 47 18342741866682946273", "1361 2 18192713569296694057", "13911987 19 17973743641854832581", "14117953 113 17840306615045290007", "14251757 5 15891677143277794990", "14844126 61 17037823543454593194", "14848160 33 18410858728930674631", "15110567 62 18410299146257947995", "17134984 74 18124864914571272495", "17138139 8 17341516802651727133", "19026451 147 18341606001929971155", "19930381 70 18408890615949142547", "20028762 73 18272653437588083558", "20511986 3 17632290212034480149", "20645477 70 18334011730851316073", "20775530 9 17974577888001889074", "23559900 14 18262791861810458739", "238 59 18335427901642801129", "345986 75 17846222142132208033", "3882209 13 17395543140334329035", "44802255 64 15798828274991723686", "4616759 239 16541831628247945234", "46194498 28 17676211299021738941", "463206 1 18410295787588767539", "484989 97 18192164899835816386", "5309563 4 18340206297567455513", "59682541 52 18266155324437022805", "6433294 58 18409452526642251907", "6669772 16 18196927992754844928", "9777508 108 17761775461298770770" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 51135, 10, -2 }, { 1083, 10, -2 }, { 515, 10, -2 }, { 129, 10, -2 }, { 1497, 10, -2 }, { 172, 10, -2 }, { 3, 10, -2 }, { 243, 10, -2 }, { -199, 10, -2 }, { -789, 10, -2 }, { 138, 10, -2 }, { 117, 10, -2 }, { -33, 10, -2 }, { -4, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value fval { 110349, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2827, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 7, 111, 30, 113, 76, 110, 32, 102, 100, 2, 56, 114, 89, 73, 98, 51, 69, 24, 50, 97, 86, 101, 25, 16, 106, 80, 103, 126, 107, 81, 38, 66, 53, 121, 40, 42, 12, 125, 33, 119, 23, 47, 96, 105, 26, 46, 45, 8, 54, 94, 14, 44, 59, 28, 22, 39, 31, 6, 116, 84, 34, 48, 13, 79, 123, 91, 99, 93, 29, 122, 61, 82, 4, 20, 64, 131, 43, 65, 85, 57, 115, 36, 120, 88, 49, 109, 15, 52, 21, 104, 19, 90, 11, 83, 75, 10, 74, 18, 78, 117, 27, 72, 17, 3, 77, 55, 129, 71, 67, 127, 68, 87, 112, 58, 92, 9, 60, 128, 130, 41, 35, 95, 37, 124, 62, 63, 118, 108, 70, 5 } } } } }, 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 -0.08", "10 0.08", "11 -0.15", "12 -0.15", "13 -0.15", "14 0.28", "15 0.28", "16 0.3", "17 0.62", "18 -0.14", "19 0.04", "2 -0.36", "20 0.23", "21 0.33", "22 -0.11", "23 -0.15", "24 -0.15", "25 -0.15", "26 -0.15", "29 0.15", "3 -0.36", "30 0.15", "31 0.15", "39 0.15", "4 -0.57", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "5 -0.66", "6 -0.57", "7 -0.14", "8 0.44", "9 0.08" } }, { 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 { 58, 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 { "8", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 6 acceptor", "5 1 6 19 20 21 rings", "6 19 20 23 24 25 26 rings", "6 2 3 9 10 14 15 rings", "6 7 9 10 11 12 13 rings" } } }, count { heavy-atom 26, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }