PC-Compound ::= { id { id cid 4113895 }, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, element { o, o, o, 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, 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, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 31, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37 }, aid2 { 15, 25, 16, 26, 13, 14, 24, 67, 25, 12, 13, 44, 14, 18, 19, 10, 11, 13, 38, 14, 39, 40, 17, 41, 42, 15, 16, 43, 45, 46, 47, 48, 20, 49, 23, 50, 51, 24, 52, 53, 21, 54, 22, 55, 56, 25, 57, 58, 27, 28, 59, 60, 29, 61, 62, 30, 63, 31, 64, 33, 34, 32, 65, 32, 66, 68, 35, 69, 36, 70, 37, 71, 37, 72, 73 }, order { single, single, single, single, double, 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, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 9, above 10, top 11, bottom 13, below 38, parity any, type tetrahedral }, tetrahedral { center 12, above 7, top 15, bottom 16, below 43, parity any, type tetrahedral }, planar { left 17, ltop 11, lbottom 49, right 20, rtop 21, rbottom 54, parity any, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73 }, conformers { { x { { -54717, 10, -4 }, { -14897, 10, -4 }, { -1528, 10, -3 }, { 9568, 10, -4 }, { 32831, 10, -4 }, { -54995, 10, -4 }, { -25787, 10, -4 }, { 26287, 10, -4 }, { -11162, 10, -4 }, { 2996, 10, -4 }, { -19742, 10, -4 }, { -33038, 10, -4 }, { -17401, 10, -4 }, { 13085, 10, -4 }, { -46233, 10, -4 }, { -24346, 10, -4 }, { -32688, 10, -4 }, { 37121, 10, -4 }, { 30214, 10, -4 }, { -44795, 10, -4 }, { -57696, 10, -4 }, { -65374, 10, -4 }, { 43403, 10, -4 }, { 29256, 10, -4 }, { -57898, 10, -4 }, { -6397, 10, -4 }, { 54191, 10, -4 }, { 38447, 10, -4 }, { 6046, 10, -4 }, { 60027, 10, -4 }, { 44283, 10, -4 }, { 55073, 10, -4 }, { 17138, 10, -4 }, { 652, 10, -3 }, { 28702, 10, -4 }, { 18085, 10, -4 }, { 29175, 10, -4 }, { -10707, 10, -4 }, { 611, 10, -3 }, { 3238, 10, -4 }, { -21632, 10, -4 }, { -14262, 10, -4 }, { -35243, 10, -4 }, { -26578, 10, -4 }, { -44524, 10, -4 }, { -5153, 10, -3 }, { -30499, 10, -4 }, { -19227, 10, -4 }, { -31952, 10, -4 }, { 33046, 10, -4 }, { 4459, 10, -3 }, { 40447, 10, -4 }, { 24163, 10, -4 }, { -45563, 10, -4 }, { -63884, 10, -4 }, { -55842, 10, -4 }, { -67262, 10, -4 }, { -75162, 10, -4 }, { 19167, 10, -4 }, { 36104, 10, -4 }, { -11737, 10, -4 }, { -3653, 10, -4 }, { 58241, 10, -4 }, { 30084, 10, -4 }, { 68444, 10, -4 }, { 40435, 10, -4 }, { 32192, 10, -4 }, { 59621, 10, -4 }, { 16881, 10, -4 }, { -2065, 10, -4 }, { 37361, 10, -4 }, { 18453, 10, -4 }, { 38181, 10, -4 } }, y { { -2328, 10, -4 }, { -28255, 10, -4 }, { -8308, 10, -4 }, { 7279, 10, -4 }, { 119, 10, -4 }, { 16702, 10, -4 }, { -442, 10, -4 }, { 7727, 10, -4 }, { 14572, 10, -4 }, { 13258, 10, -4 }, { 23435, 10, -4 }, { -12714, 10, -4 }, { 668, 10, -4 }, { 9165, 10, -4 }, { -9436, 10, -4 }, { -21777, 10, -4 }, { 27682, 10, -4 }, { 3837, 10, -4 }, { 10016, 10, -4 }, { 24342, 10, -4 }, { 28595, 10, -4 }, { 16756, 10, -4 }, { 15707, 10, -4 }, { -2698, 10, -4 }, { 10595, 10, -4 }, { -36919, 10, -4 }, { 22207, 10, -4 }, { 20239, 10, -4 }, { -39578, 10, -4 }, { 33238, 10, -4 }, { 3127, 10, -3 }, { 37768, 10, -4 }, { -31236, 10, -4 }, { -50392, 10, -4 }, { -33708, 10, -4 }, { -52863, 10, -4 }, { -44522, 10, -4 }, { 19301, 10, -4 }, { 23135, 10, -4 }, { 6298, 10, -4 }, { 1822, 10, -3 }, { 32601, 10, -4 }, { -17697, 10, -4 }, { 7363, 10, -4 }, { -3777, 10, -4 }, { -18644, 10, -4 }, { -29466, 10, -4 }, { -15975, 10, -4 }, { 33843, 10, -4 }, { -2824, 10, -4 }, { -2041, 10, -4 }, { 139, 10, -2 }, { 1786, 10, -3 }, { 18178, 10, -4 }, { 33491, 10, -4 }, { 36067, 10, -4 }, { 9195, 10, -4 }, { 19981, 10, -4 }, { -6914, 10, -4 }, { -10333, 10, -4 }, { -46256, 10, -4 }, { -32447, 10, -4 }, { 18745, 10, -4 }, { 15259, 10, -4 }, { 38284, 10, -4 }, { 34791, 10, -4 }, { -8238, 10, -4 }, { 46351, 10, -4 }, { -22774, 10, -4 }, { -56949, 10, -4 }, { -27254, 10, -4 }, { -61279, 10, -4 }, { -46445, 10, -4 } }, z { { 5622, 10, -4 }, { 8167, 10, -4 }, { -14555, 10, -4 }, { 8847, 10, -4 }, { -42814, 10, -4 }, { 18732, 10, -4 }, { 4576, 10, -4 }, { -7224, 10, -4 }, { -7762, 10, -4 }, { -13415, 10, -4 }, { -16974, 10, -4 }, { 7826, 10, -4 }, { -6421, 10, -4 }, { -283, 10, -3 }, { 1486, 10, -3 }, { 16487, 10, -4 }, { -10635, 10, -4 }, { 1721, 10, -4 }, { -21109, 10, -4 }, { -15351, 10, -4 }, { -8913, 10, -4 }, { -3071, 10, -4 }, { 8433, 10, -4 }, { -29344, 10, -4 }, { 8527, 10, -4 }, { 15596, 10, -4 }, { 2439, 10, -4 }, { 2066, 10, -3 }, { 7642, 10, -4 }, { 8672, 10, -4 }, { 26892, 10, -4 }, { 20898, 10, -4 }, { 9043, 10, -4 }, { -1158, 10, -4 }, { 1646, 10, -4 }, { -8555, 10, -4 }, { -7154, 10, -4 }, { 2139, 10, -4 }, { -17016, 10, -4 }, { -21829, 10, -4 }, { -26448, 10, -4 }, { -19493, 10, -4 }, { -1702, 10, -4 }, { 11029, 10, -4 }, { 24088, 10, -4 }, { 17529, 10, -4 }, { 2131, 10, -3 }, { 24266, 10, -4 }, { -1706, 10, -4 }, { 9418, 10, -4 }, { -3748, 10, -4 }, { -21492, 10, -4 }, { -2573, 10, -3 }, { -24272, 10, -4 }, { -16525, 10, -4 }, { -1098, 10, -4 }, { -10788, 10, -4 }, { 653, 10, -4 }, { -29252, 10, -4 }, { -25504, 10, -4 }, { 17728, 10, -4 }, { 25239, 10, -4 }, { -7027, 10, -4 }, { 25485, 10, -4 }, { 4019, 10, -4 }, { 36418, 10, -4 }, { -47742, 10, -4 }, { 25756, 10, -4 }, { 15856, 10, -4 }, { -2352, 10, -4 }, { 2745, 10, -4 }, { -15411, 10, -4 }, { -12911, 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 "003EC5E700000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 768461, 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 { 45674, 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 { "10290309 65 18410569595853650176", "11049842 53 18041854913067276988", "12422481 6 17894622651985576105", "12522641 24 18124873465671868665", "131258 43 17552936031465589990", "14725015 67 17824538573998798739", "15297060 5 18047226113236633894", "15968369 26 18113902637027797895", "17913733 40 18411694379052911929", "19053607 189 18113909251493925925", "21987440 362 18408318904594766122", "23559900 14 17897733063555043487", "5171179 24 18047187445857116171", "5265222 85 18189917468330386748", "57527358 35 16341770311689459975" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 71626, 10, -2 }, { 1375, 10, -2 }, { 702, 10, -2 }, { 263, 10, -2 }, { 954, 10, -2 }, { 995, 10, -2 }, { -165, 10, -2 }, { -1767, 10, -2 }, { 463, 10, -2 }, { -656, 10, -2 }, { 14, 10, -1 }, { -254, 10, -2 }, { -121, 10, -2 }, { 505, 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 { 1480324, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4046, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 15, 103, 119, 55, 71, 129, 65, 10, 32, 51, 118, 26, 102, 88, 47, 126, 105, 50, 70, 114, 72, 64, 95, 136, 91, 16, 96, 85, 87, 78, 134, 98, 40, 124, 69, 79, 133, 108, 80, 37, 29, 74, 132, 82, 122, 36, 94, 83, 4, 18, 42, 58, 113, 39, 13, 121, 112, 111, 14, 101, 28, 5, 49, 97, 67, 100, 110, 61, 11, 92, 53, 106, 6, 66, 90, 127, 115, 52, 123, 62, 25, 35, 125, 116, 99, 117, 57, 8, 86, 84, 107, 17, 77, 120, 46, 20, 128, 34, 38, 137, 76, 43, 73, 63, 33, 21, 48, 130, 2, 54, 60, 75, 45, 68, 93, 24, 27, 131, 44, 109, 56, 59, 81, 12, 23, 19, 135, 89, 3, 22, 41, 30, 104, 7, 31, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "51", "1 -0.43", "10 0.06", "11 0.14", "12 0.3", "13 0.57", "14 0.57", "15 0.28", "16 0.28", "17 -0.29", "18 0.44", "19 0.3", "2 -0.56", "20 -0.29", "21 0.14", "22 0.06", "23 -0.14", "24 0.28", "25 0.66", "26 0.42", "27 -0.15", "28 -0.15", "29 -0.14", "3 -0.57", "30 -0.15", "31 -0.15", "32 -0.15", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "37 -0.15", "4 -0.57", "44 0.37", "49 0.15", "5 -0.68", "54 0.15", "6 -0.57", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.4", "68 0.15", "69 0.15", "7 -0.73", "70 0.15", "71 0.15", "72 0.15", "73 0.15", "8 -0.66", "9 0.06" } }, { 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 { 126, 10, -1 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "9", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "1 7 donor", "6 23 27 28 30 31 32 rings", "6 29 33 34 35 36 37 rings" } } }, count { heavy-atom 37, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 2 } }