PC-Compounds ::= { { id { id cid 16639014 }, 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 }, element { o, 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, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 13, 13, 14, 14, 15, 15, 16, 16, 17, 18, 19, 19, 20, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 28, 28, 29, 29, 29, 30, 30, 31, 31, 32, 32, 33, 33, 34, 34, 35, 36, 36, 37, 37, 38 }, aid2 { 16, 21, 12, 29, 12, 23, 8, 11, 42, 20, 27, 28, 27, 37, 9, 12, 39, 10, 40, 41, 13, 14, 15, 19, 17, 43, 18, 44, 22, 23, 17, 18, 45, 46, 24, 47, 21, 48, 49, 50, 51, 25, 52, 26, 25, 53, 54, 30, 31, 32, 55, 56, 57, 58, 59, 60, 33, 61, 34, 62, 36, 63, 35, 64, 35, 65, 67, 38, 66, 38, 68, 69 }, order { single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { tetrahedral { center 8, above 5, top 9, bottom 12, below 39, parity any, 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, 65, 66, 67, 68, 69 }, conformers { { x { { -30885, 10, -4 }, { 15455, 10, -4 }, { 8168, 10, -4 }, { 17036, 10, -4 }, { 24968, 10, -4 }, { -47298, 10, -4 }, { -49743, 10, -4 }, { 24921, 10, -4 }, { 20766, 10, -4 }, { 6992, 10, -4 }, { 35498, 10, -4 }, { 15178, 10, -4 }, { -4186, 10, -4 }, { 5441, 10, -4 }, { 34957, 10, -4 }, { -18466, 10, -4 }, { -16916, 10, -4 }, { -7287, 10, -4 }, { 46767, 10, -4 }, { -52626, 10, -4 }, { -41778, 10, -4 }, { 45685, 10, -4 }, { 23331, 10, -4 }, { 57494, 10, -4 }, { 56953, 10, -4 }, { 18537, 10, -4 }, { -46008, 10, -4 }, { -43341, 10, -4 }, { 6677, 10, -4 }, { 2525, 10, -3 }, { 7346, 10, -4 }, { -40919, 10, -4 }, { 20772, 10, -4 }, { 2869, 10, -4 }, { 9583, 10, -4 }, { -3958, 10, -3 }, { -48295, 10, -4 }, { -43316, 10, -4 }, { 34636, 10, -4 }, { 21028, 10, -4 }, { 27942, 10, -4 }, { 16477, 10, -4 }, { -3147, 10, -4 }, { 14053, 10, -4 }, { -25312, 10, -4 }, { -8436, 10, -4 }, { 47802, 10, -4 }, { -61236, 10, -4 }, { -56365, 10, -4 }, { -4581, 10, -3 }, { -38642, 10, -4 }, { 46691, 10, -4 }, { 66309, 10, -4 }, { 65478, 10, -4 }, { -44784, 10, -4 }, { -32697, 10, -4 }, { -4942, 10, -3 }, { -371, 10, -3 }, { 9427, 10, -4 }, { 7749, 10, -4 }, { 32803, 10, -4 }, { 1923, 10, -4 }, { -37884, 10, -4 }, { 25744, 10, -4 }, { -5864, 10, -4 }, { -35623, 10, -4 }, { 6038, 10, -4 }, { -51346, 10, -4 }, { -42355, 10, -4 } }, y { { 13217, 10, -4 }, { 454, 10, -2 }, { 24755, 10, -4 }, { -11308, 10, -4 }, { 12034, 10, -4 }, { -586, 10, -3 }, { 802, 10, -4 }, { 26505, 10, -4 }, { 31112, 10, -4 }, { 2633, 10, -3 }, { 42, 10, -2 }, { 31733, 10, -4 }, { 34147, 10, -4 }, { 14108, 10, -4 }, { -9706, 10, -4 }, { 17518, 10, -4 }, { 29742, 10, -4 }, { 9702, 10, -4 }, { 10381, 10, -4 }, { 6733, 10, -4 }, { 17368, 10, -4 }, { -17427, 10, -4 }, { -1647, 10, -3 }, { 2659, 10, -4 }, { -11243, 10, -4 }, { -29651, 10, -4 }, { -8637, 10, -4 }, { -1587, 10, -3 }, { 51762, 10, -4 }, { -35927, 10, -4 }, { -35697, 10, -4 }, { -21041, 10, -4 }, { -48247, 10, -4 }, { -48018, 10, -4 }, { -54292, 10, -4 }, { -23945, 10, -4 }, { -2378, 10, -4 }, { -1449, 10, -3 }, { 30674, 10, -4 }, { 42071, 10, -4 }, { 27691, 10, -4 }, { 7426, 10, -4 }, { 43781, 10, -4 }, { 7934, 10, -4 }, { 36282, 10, -4 }, { 172, 10, -4 }, { 21126, 10, -4 }, { 991, 10, -3 }, { 5671, 10, -4 }, { 26762, 10, -4 }, { 18967, 10, -4 }, { -28034, 10, -4 }, { 7468, 10, -4 }, { -17221, 10, -4 }, { -12134, 10, -4 }, { -18333, 10, -4 }, { -24942, 10, -4 }, { 49024, 10, -4 }, { 49028, 10, -4 }, { 6258, 10, -3 }, { -31468, 10, -4 }, { -31019, 10, -4 }, { -28707, 10, -4 }, { -52967, 10, -4 }, { -52712, 10, -4 }, { -33553, 10, -4 }, { -63838, 10, -4 }, { 5336, 10, -4 }, { -16536, 10, -4 } }, z { { -23248, 10, -4 }, { 15833, 10, -4 }, { 23063, 10, -4 }, { 17743, 10, -4 }, { 6194, 10, -4 }, { -10594, 10, -4 }, { 12012, 10, -4 }, { 5467, 10, -4 }, { -8555, 10, -4 }, { -12465, 10, -4 }, { 1837, 10, -4 }, { 15848, 10, -4 }, { -9548, 10, -4 }, { -19007, 10, -4 }, { 2801, 10, -4 }, { -19715, 10, -4 }, { -13172, 10, -4 }, { -22631, 10, -4 }, { -3583, 10, -4 }, { -15246, 10, -4 }, { -1502, 10, -3 }, { -1657, 10, -4 }, { 8412, 10, -4 }, { -8041, 10, -4 }, { -7078, 10, -4 }, { 3309, 10, -4 }, { 3083, 10, -4 }, { -20509, 10, -4 }, { 25175, 10, -4 }, { -7185, 10, -4 }, { 9035, 10, -4 }, { 658, 10, -3 }, { -11955, 10, -4 }, { 4267, 10, -4 }, { -6229, 10, -4 }, { 20111, 10, -4 }, { 25071, 10, -4 }, { 29597, 10, -4 }, { 8379, 10, -4 }, { -9183, 10, -4 }, { -16113, 10, -4 }, { 9263, 10, -4 }, { -4642, 10, -4 }, { -21411, 10, -4 }, { -1101, 10, -3 }, { -27723, 10, -4 }, { -4622, 10, -4 }, { -9241, 10, -4 }, { -25505, 10, -4 }, { -18973, 10, -4 }, { -463, 10, -3 }, { 457, 10, -4 }, { -12182, 10, -4 }, { -10175, 10, -4 }, { -30712, 10, -4 }, { -19647, 10, -4 }, { -19634, 10, -4 }, { 23096, 10, -4 }, { 35406, 10, -4 }, { 24018, 10, -4 }, { -13479, 10, -4 }, { 17208, 10, -4 }, { -444, 10, -4 }, { -20382, 10, -4 }, { 8704, 10, -4 }, { 23267, 10, -4 }, { -10004, 10, -4 }, { 32064, 10, -4 }, { 40199, 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 "00FDE42600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1523978, 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 { 55823, 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 { "11285246 1 17111839376212545619", "11421498 54 18056464059899456788", "12156800 1 16691648955932014671", "13383661 66 18267045923859394614", "13383668 90 16052986787047343196", "13402501 40 18186237325117797743", "1361 2 18120350289678684607", "14940108 7 17769091594823082111", "14950920 106 17844538897309525961", "150020 26 18116452507793325867", "19315092 285 17271409656716726231", "20764821 26 18189606323092146607", "23559900 14 18187071884809238533", "3493558 16 13338996535613360014", "354706 132 17097782257432413630", "3737641 26 18267870475732930238", "437795 96 18259707804830875579", "4435113 14 18041009397089006499", "50150288 127 17198550243101991513", "5912855 24 17768246817594608800", "6609424 69 17175487278161449074", "6823239 73 17749101244583995841", "86090 222 18335977644572001615" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 7436, 10, -1 }, { 1129, 10, -2 }, { 747, 10, -2 }, { 266, 10, -2 }, { 595, 10, -2 }, { 267, 10, -2 }, { 88, 10, -2 }, { 389, 10, -2 }, { -14, 10, -2 }, { -438, 10, -2 }, { 159, 10, -2 }, { 344, 10, -2 }, { -157, 10, -2 }, { 297, 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 { 1604393, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 4054, 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, 92, 11, 139, 51, 87, 149, 17, 90, 166, 34, 71, 72, 105, 104, 157, 98, 160, 75, 13, 143, 111, 46, 95, 136, 115, 148, 126, 44, 164, 131, 146, 5, 18, 47, 107, 85, 134, 151, 29, 121, 37, 10, 70, 110, 150, 101, 27, 109, 57, 86, 167, 119, 137, 91, 62, 3, 154, 103, 23, 94, 26, 132, 33, 114, 116, 36, 124, 153, 73, 138, 16, 96, 123, 133, 24, 80, 21, 102, 43, 4, 31, 76, 56, 69, 112, 97, 88, 7, 60, 30, 122, 142, 79, 50, 6, 128, 89, 129, 28, 48, 83, 65, 32, 106, 68, 93, 15, 113, 67, 99, 55, 108, 144, 173, 152, 84, 35, 100, 63, 130, 145, 74, 155, 20, 45, 2, 61, 159, 58, 135, 40, 41, 77, 156, 52, 39, 165, 38, 120, 42, 53, 118, 8, 125, 64, 158, 78, 59, 147, 172, 161, 22, 14, 66, 163, 141, 117, 127, 49, 169, 9, 140, 12, 54, 170, 19, 168, 171, 25, 82, 162, 81 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "56", "1 -0.36", "10 -0.14", "11 0.1", "12 0.66", "13 -0.15", "14 -0.15", "15 0.09", "16 0.08", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.43", "20 0.37", "21 0.28", "22 -0.15", "23 0.4", "24 -0.15", "25 -0.15", "26 0.09", "27 0.41", "28 0.37", "29 0.28", "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 0.16", "38 -0.15", "4 -0.57", "42 0.4", "43 0.15", "44 0.15", "45 0.15", "46 0.15", "47 0.15", "5 -0.87", "52 0.15", "53 0.15", "54 0.15", "6 -0.84", "61 0.15", "62 0.15", "63 0.15", "64 0.15", "65 0.15", "66 0.15", "67 0.15", "68 0.15", "69 0.15", "7 -0.62", "8 0.43", "9 0.14" } }, { 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 { 13, 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 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "1 6 cation", "1 7 acceptor", "6 10 13 14 16 17 18 rings", "6 11 15 19 22 24 25 rings", "6 26 30 31 33 34 35 rings", "6 7 27 32 36 37 38 rings" } } }, count { heavy-atom 38, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 4 } } }