PC-Compounds ::= { { id { id cid 67193954 }, 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 }, element { cl, cl, cl, o, o, o, n, 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, 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, 2, 3, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 18, 18, 19, 20, 22, 22, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 29, 30, 30, 31, 32, 33, 33, 34, 34, 35, 36 }, aid2 { 29, 31, 32, 12, 45, 14, 47, 21, 10, 13, 15, 15, 20, 19, 21, 26, 11, 14, 37, 12, 38, 39, 13, 40, 41, 42, 43, 44, 16, 17, 46, 19, 23, 21, 22, 24, 25, 20, 48, 27, 28, 29, 30, 49, 50, 51, 52, 53, 54, 55, 56, 57, 32, 58, 31, 59, 33, 34, 60, 35, 35, 36, 61, 36, 62, 63, 64 }, order { single, single, single, single, single, single, single, double, single, single, single, double, 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, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, double, single, single, single } }, stereo { tetrahedral { center 10, above 7, top 11, bottom 14, below 37, parity clockwise, type tetrahedral }, tetrahedral { center 12, above 4, top 13, bottom 11, below 40, parity counterclockwise, 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, 55, 56, 57, 58, 59, 60, 61, 62, 63, 64 }, conformers { { x { { -2004, 10, -4 }, { -65087, 10, -4 }, { -48014, 10, -4 }, { 63769, 10, -4 }, { 49989, 10, -4 }, { -6747, 10, -4 }, { 46163, 10, -4 }, { 29481, 10, -4 }, { -7483, 10, -4 }, { 57601, 10, -4 }, { 6983, 10, -3 }, { 64487, 10, -4 }, { 5036, 10, -3 }, { 58399, 10, -4 }, { 32841, 10, -4 }, { 23704, 10, -4 }, { 10255, 10, -4 }, { -28092, 10, -4 }, { 6407, 10, -4 }, { 16317, 10, -4 }, { -1319, 10, -3 }, { -37832, 10, -4 }, { 503, 10, -4 }, { -29219, 10, -4 }, { -31856, 10, -4 }, { -14823, 10, -4 }, { -38434, 10, -4 }, { -4608, 10, -3 }, { -5611, 10, -4 }, { -2721, 10, -4 }, { -54925, 10, -4 }, { -4728, 10, -3 }, { -14949, 10, -4 }, { -12059, 10, -4 }, { -55526, 10, -4 }, { -18174, 10, -4 }, { 5711, 10, -3 }, { 78084, 10, -4 }, { 7329, 10, -3 }, { 70654, 10, -4 }, { 50539, 10, -4 }, { 4383, 10, -3 }, { 55264, 10, -4 }, { 68583, 10, -4 }, { 59955, 10, -4 }, { 26715, 10, -4 }, { 50695, 10, -4 }, { 14004, 10, -4 }, { -38621, 10, -4 }, { -29086, 10, -4 }, { -21091, 10, -4 }, { -29925, 10, -4 }, { -42458, 10, -4 }, { -26017, 10, -4 }, { -21673, 10, -4 }, { -7745, 10, -4 }, { -20193, 10, -4 }, { -31913, 10, -4 }, { -45936, 10, -4 }, { 2052, 10, -4 }, { -19807, 10, -4 }, { -14545, 10, -4 }, { -62418, 10, -4 }, { -25445, 10, -4 } }, y { { 17565, 10, -4 }, { 166, 10, -4 }, { 20851, 10, -4 }, { 6073, 10, -4 }, { -23437, 10, -4 }, { -22038, 10, -4 }, { 1842, 10, -4 }, { -14719, 10, -4 }, { -12193, 10, -4 }, { -7109, 10, -4 }, { 173, 10, -3 }, { 11851, 10, -4 }, { 14638, 10, -4 }, { -12106, 10, -4 }, { -1637, 10, -4 }, { 8654, 10, -4 }, { 5301, 10, -4 }, { -23854, 10, -4 }, { -805, 10, -3 }, { -17592, 10, -4 }, { -19287, 10, -4 }, { -1211, 10, -3 }, { 15896, 10, -4 }, { -35094, 10, -4 }, { -30507, 10, -4 }, { -8762, 10, -4 }, { -214, 10, -3 }, { -11399, 10, -4 }, { 22082, 10, -4 }, { 19863, 10, -4 }, { -718, 10, -4 }, { 8541, 10, -4 }, { 32233, 10, -4 }, { 30015, 10, -4 }, { 9252, 10, -4 }, { 36201, 10, -4 }, { -15457, 10, -4 }, { -4264, 10, -4 }, { 6956, 10, -4 }, { 20866, 10, -4 }, { 22307, 10, -4 }, { 17811, 10, -4 }, { -4457, 10, -4 }, { -15312, 10, -4 }, { 12746, 10, -4 }, { 1907, 10, -3 }, { -26432, 10, -4 }, { -28194, 10, -4 }, { -40615, 10, -4 }, { -32201, 10, -4 }, { -42354, 10, -4 }, { -24067, 10, -4 }, { -3332, 10, -3 }, { -39658, 10, -4 }, { -509, 10, -4 }, { -5919, 10, -4 }, { -17153, 10, -4 }, { -247, 10, -3 }, { -19015, 10, -4 }, { 15306, 10, -4 }, { 37162, 10, -4 }, { 33126, 10, -4 }, { 17587, 10, -4 }, { 44104, 10, -4 } }, z { { -21542, 10, -4 }, { 22799, 10, -4 }, { -24032, 10, -4 }, { -23692, 10, -4 }, { 18207, 10, -4 }, { -16482, 10, -4 }, { 167, 10, -4 }, { 665, 10, -4 }, { 45, 10, -2 }, { 2447, 10, -4 }, { -715, 10, -4 }, { -10705, 10, -4 }, { -5637, 10, -4 }, { 16836, 10, -4 }, { 1243, 10, -4 }, { 2863, 10, -4 }, { 3961, 10, -4 }, { -5425, 10, -4 }, { 3413, 10, -4 }, { 1768, 10, -4 }, { -6261, 10, -4 }, { -3782, 10, -4 }, { 5663, 10, -4 }, { 5155, 10, -4 }, { -18975, 10, -4 }, { 16754, 10, -4 }, { -13517, 10, -4 }, { 7446, 10, -4 }, { -5241, 10, -4 }, { 18642, 10, -4 }, { 8938, 10, -4 }, { -12026, 10, -4 }, { -3167, 10, -4 }, { 20716, 10, -4 }, { -797, 10, -4 }, { 9812, 10, -4 }, { -466, 10, -3 }, { -4685, 10, -4 }, { 829, 10, -3 }, { -11278, 10, -4 }, { 2189, 10, -4 }, { -13847, 10, -4 }, { 24021, 10, -4 }, { 19269, 10, -4 }, { -29648, 10, -4 }, { 3472, 10, -4 }, { 27431, 10, -4 }, { 1371, 10, -4 }, { 384, 10, -3 }, { 15618, 10, -4 }, { 386, 10, -3 }, { -27629, 10, -4 }, { -19254, 10, -4 }, { -20597, 10, -4 }, { 14787, 10, -4 }, { 24599, 10, -4 }, { 20896, 10, -4 }, { -22208, 10, -4 }, { 15167, 10, -4 }, { 27287, 10, -4 }, { -1155, 10, -3 }, { 30819, 10, -4 }, { 37, 10, -3 }, { 11427, 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 "04014C6200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1527038, 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 { 55821, 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 { "10165383 225 18408604748075287149", "10290309 65 18335984160576057263", "10906281 52 18272381844914148787", "11135926 11 18272369746081122326", "11505856 67 17559421109569833552", "12156800 1 16331942671192688837", "12788726 201 18342453703814207306", "13726171 33 17896597298251759989", "13782708 43 13768189576982097984", "13911987 19 18341603782011615197", "14068700 675 18341330089115393476", "14294032 229 18269854029312419344", "14840074 17 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{ 1816, 10, -2 }, { 36, 10, -2 }, { -23, 10, -2 }, { -126, 10, -2 }, { -38, 10, -2 }, { -307, 10, -2 }, { 6, 10, -2 }, { -134, 10, -2 }, { 57, 10, -2 }, { -127, 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 { 1516548, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4014, 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, 49, 7, 50, 77, 84, 72, 76, 92, 53, 46, 64, 93, 102, 104, 71, 105, 48, 78, 42, 88, 85, 43, 29, 73, 57, 63, 19, 67, 100, 24, 62, 99, 81, 87, 94, 74, 11, 60, 23, 55, 41, 28, 35, 58, 65, 25, 44, 82, 31, 83, 4, 18, 96, 40, 101, 79, 59, 70, 95, 38, 20, 32, 86, 80, 17, 52, 45, 16, 51, 54, 66, 33, 103, 27, 9, 91, 8, 2, 97, 26, 14, 56, 36, 98, 69, 34, 75, 30, 68, 12, 61, 6, 3, 37, 39, 15, 10, 90, 13, 106, 22, 47, 5, 89, 21 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "42", "1 -0.18", "10 0.37", "12 0.28", "13 0.37", "14 0.28", "15 0.41", "16 -0.15", "18 0.2", "19 0.12", "2 -0.18", "20 0.16", "21 0.57", "22 -0.14", "26 0.3", "27 -0.15", "28 -0.15", "29 0.18", "3 -0.18", "30 -0.15", "31 0.18", "32 0.18", "33 -0.15", "34 -0.15", "35 -0.15", "36 -0.15", "4 -0.68", "45 0.4", "46 0.15", "47 0.4", "48 0.15", "5 -0.68", "58 0.15", "59 0.15", "6 -0.57", "60 0.15", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "7 -0.84", "8 -0.62", "9 -0.48" } }, { 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 { 8, 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 { "11", "1 4 acceptor", "1 4 donor", "1 5 acceptor", "1 5 donor", "1 6 acceptor", "3 18 24 25 hydrophobe", "3 7 8 15 cation", "5 7 10 11 12 13 rings", "6 22 27 28 31 32 35 rings", "6 23 29 30 33 34 36 rings", "6 8 15 16 17 19 20 rings" } } }, count { heavy-atom 36, atom-chiral 2, atom-chiral-def 2, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }