PC-Compounds ::= { { id { id cid 65061653 }, 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 }, element { s, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 10, 15, 14, 40, 14, 6, 7, 9, 10, 16, 10, 11, 21, 8, 22, 23, 12, 14, 24, 13, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 16, 17, 18, 19, 36, 20, 37, 20, 38, 39 }, order { 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, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 6, above 4, top 10, bottom 11, below 21, parity any, type tetrahedral }, tetrahedral { center 8, above 7, top 12, bottom 14, below 24, 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 }, conformers { { x { { -1762, 10, -3 }, { 45275, 10, -4 }, { 27585, 10, -4 }, { 16366, 10, -4 }, { -12062, 10, -4 }, { 5354, 10, -4 }, { 20986, 10, -4 }, { 28591, 10, -4 }, { 27361, 10, -4 }, { -7692, 10, -4 }, { 8991, 10, -4 }, { 20026, 10, -4 }, { 22695, 10, -4 }, { 33432, 10, -4 }, { -28968, 10, -4 }, { -24255, 10, -4 }, { -4116, 10, -3 }, { -32043, 10, -4 }, { -48672, 10, -4 }, { -44191, 10, -4 }, { 3289, 10, -4 }, { 12587, 10, -4 }, { 27469, 10, -4 }, { 37545, 10, -4 }, { 35053, 10, -4 }, { 32346, 10, -4 }, { 122, 10, -3 }, { 18366, 10, -4 }, { 9331, 10, -4 }, { 10816, 10, -4 }, { 17282, 10, -4 }, { 25436, 10, -4 }, { 17809, 10, -4 }, { 16034, 10, -4 }, { 31395, 10, -4 }, { -44721, 10, -4 }, { -28636, 10, -4 }, { -58139, 10, -4 }, { -50168, 10, -4 }, { 48379, 10, -4 } }, y { { 16625, 10, -4 }, { -25532, 10, -4 }, { -27449, 10, -4 }, { 12653, 10, -4 }, { 506, 10, -4 }, { 18101, 10, -4 }, { 7, 10, -4 }, { -8432, 10, -4 }, { 22287, 10, -4 }, { 10959, 10, -4 }, { 17452, 10, -4 }, { -11773, 10, -4 }, { 35516, 10, -4 }, { -21371, 10, -4 }, { 4098, 10, -4 }, { -3546, 10, -4 }, { 1241, 10, -4 }, { -1443, 10, -3 }, { -9583, 10, -4 }, { -1733, 10, -3 }, { 28602, 10, -4 }, { -6195, 10, -4 }, { 1437, 10, -4 }, { -3008, 10, -4 }, { 18458, 10, -4 }, { 24022, 10, -4 }, { 22634, 10, -4 }, { 22555, 10, -4 }, { 732, 10, -3 }, { -16941, 10, -4 }, { -2759, 10, -4 }, { -18388, 10, -4 }, { 41928, 10, -4 }, { 34132, 10, -4 }, { 41143, 10, -4 }, { 7246, 10, -4 }, { -20548, 10, -4 }, { -11966, 10, -4 }, { -25711, 10, -4 }, { -33847, 10, -4 } }, z { { 8993, 10, -4 }, { 4888, 10, -4 }, { -9186, 10, -4 }, { 1303, 10, -4 }, { -10358, 10, -4 }, { -6653, 10, -4 }, { -4313, 10, -4 }, { 6046, 10, -4 }, { 2028, 10, -4 }, { -373, 10, -3 }, { -21504, 10, -4 }, { 18245, 10, -4 }, { 7862, 10, -4 }, { -314, 10, -4 }, { 5585, 10, -4 }, { -5132, 10, -4 }, { 11936, 10, -4 }, { -963, 10, -3 }, { 7289, 10, -4 }, { -3354, 10, -4 }, { -4394, 10, -4 }, { -7679, 10, -4 }, { -13073, 10, -4 }, { 9307, 10, -4 }, { 8829, 10, -4 }, { -7575, 10, -4 }, { -27285, 10, -4 }, { -23899, 10, -4 }, { -25657, 10, -4 }, { 15321, 10, -4 }, { 23814, 10, -4 }, { 25102, 10, -4 }, { 463, 10, -4 }, { 16449, 10, -4 }, { 11451, 10, -4 }, { 20251, 10, -4 }, { -17936, 10, -4 }, { 12066, 10, -4 }, { -6832, 10, -4 }, { 71, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "03E0C31500000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 387044, 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 { 40725, 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 { "11578080 2 18335687356734681309", "12107183 9 18126859200846058417", "12363563 72 17894627011535870562", "12403259 327 16630520726618005411", "12553582 1 18341613668493879342", "12596599 1 18267022756404639834", "12633257 1 17988937621703567793", "13533116 47 18339082696243790795", "13583140 156 18270671086816306173", "14251764 30 17986404295648611894", "14252887 29 18114178695982201881", "14863182 85 18117563044470197388", "15142526 21 17337866479619289953", "15375462 189 18129102389018212561", "17492 89 18411702119032677163", "17818456 19 18268719316454328025", "1813 80 18115319877187427343", "20291156 8 18336547122938951227", "20600515 1 17977956683013125812", "20645477 70 18262783168743917511", "21421861 104 18272385186509156633", "21731516 1 18042679516401414962", "2255824 54 18192157207364792748", "23559900 14 18343013389613829121", "3421961 26 18409729573275071674", "4463277 69 18334289877375656303", "458136 41 18192153913436138780", "474 4 17907296911714749825", "5104073 3 18271259304473208843", "5486654 36 18265059032879417730", "59755656 520 17764015166886308600", "6287921 2 18201994443572630786", "7097593 13 18273217473635051617", "7364860 26 18340205288651229976", "7970288 3 18261956249948516683", "9709674 26 18261113023503131331" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39374, 10, -2 }, { 863, 10, -2 }, { 334, 10, -2 }, { 143, 10, -2 }, { 593, 10, -2 }, { 28, 10, -2 }, { 18, 10, -2 }, { -561, 10, -2 }, { -183, 10, -2 }, { -465, 10, -2 }, { -14, 10, -2 }, { -1, 10, -1 }, { 21, 10, -2 }, { -56, 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 { 806899, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2304, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 2, 122, 73, 85, 147, 117, 42, 116, 119, 23, 148, 112, 87, 50, 65, 61, 124, 115, 137, 154, 138, 128, 95, 132, 103, 159, 92, 45, 118, 123, 155, 54, 30, 86, 139, 106, 63, 90, 110, 126, 163, 44, 81, 4, 55, 3, 36, 59, 130, 109, 111, 140, 46, 58, 40, 79, 134, 8, 141, 77, 21, 104, 144, 105, 149, 158, 152, 125, 142, 24, 28, 22, 31, 131, 136, 107, 41, 12, 13, 14, 7, 161, 146, 97, 101, 96, 151, 108, 51, 168, 71, 157, 38, 56, 19, 76, 133, 120, 143, 75, 53, 34, 27, 35, 49, 69, 26, 66, 33, 32, 83, 17, 20, 98, 1, 25, 129, 153, 64, 18, 88, 48, 89, 121, 62, 156, 91, 74, 113, 99, 37, 52, 145, 29, 93, 167, 80, 114, 11, 60, 47, 166, 100, 82, 5, 72, 102, 164, 84, 78, 9, 165, 16, 6, 67, 70, 127, 94, 68, 150, 15, 57, 135, 43, 160, 39, 162, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.08", "10 0.2", "14 0.66", "15 0.04", "16 0.23", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.65", "20 -0.15", "3 -0.57", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.81", "40 0.5", "5 -0.57", "6 0.45", "7 0.27", "8 0.06", "9 0.27" } }, { 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 { 6, 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 { "8", "1 12 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "1 5 acceptor", "3 2 3 14 anion", "5 1 5 10 15 16 rings", "6 15 16 17 18 19 20 rings" } } }, count { heavy-atom 20, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }