PC-Compounds ::= { { id { id cid 21427056 }, 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 }, element { s, s, o, o, n, c, c, c, c, c, c, c, 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, 9, 10, 10, 12, 12, 12 }, aid2 { 6, 8, 10, 12, 11, 22, 11, 6, 7, 15, 9, 13, 8, 11, 14, 16, 17, 10, 18, 19, 20, 21, 23, 24, 25 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 6, above 1, top 5, bottom 9, below 13, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 8, bottom 11, below 14, 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 }, conformers { { x { { -44, 10, -2 }, { 42748, 10, -4 }, { -38876, 10, -4 }, { -21, 10, -1 }, { -3566, 10, -4 }, { 4212, 10, -4 }, { -17672, 10, -4 }, { -19014, 10, -4 }, { 18433, 10, -4 }, { 25836, 10, -4 }, { -25658, 10, -4 }, { 38957, 10, -4 }, { 4342, 10, -4 }, { -20885, 10, -4 }, { -1906, 10, -4 }, { -28143, 10, -4 }, { -1886, 10, -3 }, { 23843, 10, -4 }, { 18198, 10, -4 }, { 2654, 10, -3 }, { 20793, 10, -4 }, { -44299, 10, -4 }, { 33445, 10, -4 }, { 33207, 10, -4 }, { 48331, 10, -4 } }, y { { 23374, 10, -4 }, { -3776, 10, -4 }, { -6771, 10, -4 }, { -20877, 10, -4 }, { -1493, 10, -4 }, { 10972, 10, -4 }, { 2562, 10, -4 }, { 12958, 10, -4 }, { 8827, 10, -4 }, { -1301, 10, -4 }, { -9704, 10, -4 }, { -14769, 10, -4 }, { 14735, 10, -4 }, { 6503, 10, -4 }, { -7087, 10, -4 }, { 18894, 10, -4 }, { 8501, 10, -4 }, { 18386, 10, -4 }, { 545, 10, -3 }, { 2445, 10, -4 }, { -11, 10, -1 }, { -14705, 10, -4 }, { -23558, 10, -4 }, { -9571, 10, -4 }, { -18162, 10, -4 } }, z { { -5212, 10, -4 }, { 2548, 10, -4 }, { 23, 10, -4 }, { -1006, 10, -4 }, { 4384, 10, -4 }, { 4972, 10, -4 }, { 3649, 10, -4 }, { -7382, 10, -4 }, { -13, 10, -4 }, { 8662, 10, -4 }, { 665, 10, -4 }, { -11289, 10, -4 }, { 15271, 10, -4 }, { 13384, 10, -4 }, { 1274, 10, -3 }, { -6337, 10, -4 }, { -17387, 10, -4 }, { 154, 10, -4 }, { -10453, 10, -4 }, { 1893, 10, -3 }, { 9076, 10, -4 }, { -1949, 10, -4 }, { -7845, 10, -4 }, { -18985, 10, -4 }, { -15783, 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 "0146F37000000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 148797, 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 { 35576, 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 { "10465860 71 18187091637315612516", "11127187 94 18260822670507233965", "11543360 7 14201400520694371235", "12032990 46 18335703874961532347", "12251169 10 12391511996844737920", "12932764 1 17968374546640741688", "13296908 3 18342735187744855408", "14252887 29 18341615966285370098", "14350558 41 18272094902812841662", "17834074 16 18343302539913303974", "19107657 162 18201153270185527110", "20281407 28 18341897389806803968", "20645477 70 18265607874176702519", "20653085 51 12396843477035365097", "20671657 53 17749387079163196860", "20711985 365 18407757027977357093", "20871998 22 18339080492197580536", "20871999 31 18187082827968546732", "21061003 4 17561077012444863824", "22213442 358 18409164450326986180", "22926399 37 14345800443611323630", "23402539 116 18270950268359361613", "23403322 49 18269839710070399446", "23552423 10 17968089884392089353", "23557571 272 18409445878296530864", "23559900 14 18339632331956622720", "2748010 2 18262782081832672845", "449060 23 18410854373796971538", "7364860 26 18195527223610451840", "8030462 33 17240480286873571728" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 23793, 10, -2 }, { 704, 10, -2 }, { 206, 10, -2 }, { 91, 10, -2 }, { 505, 10, -2 }, { 3, 10, -1 }, { -1, 10, -1 }, { -387, 10, -2 }, { -73, 10, -2 }, { -108, 10, -2 }, { -48, 10, -2 }, { 55, 10, -2 }, { -2, 10, -2 }, { 68, 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 { 437471, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 153, 10, 0 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 121, 66, 143, 159, 30, 136, 187, 180, 31, 173, 175, 126, 26, 4, 58, 133, 161, 170, 137, 174, 167, 53, 200, 100, 193, 32, 117, 152, 42, 190, 82, 178, 5, 179, 182, 157, 183, 132, 153, 203, 160, 51, 130, 8, 165, 140, 68, 86, 78, 74, 144, 124, 106, 148, 108, 189, 155, 57, 46, 79, 171, 113, 115, 149, 169, 191, 34, 185, 158, 71, 98, 102, 151, 125, 64, 97, 33, 95, 88, 188, 202, 63, 81, 201, 192, 186, 37, 89, 25, 150, 194, 197, 90, 96, 166, 19, 181, 114, 77, 145, 104, 105, 67, 127, 164, 118, 80, 195, 99, 129, 172, 65, 163, 116, 162, 36, 94, 107, 50, 69, 196, 3, 40, 204, 70, 156, 72, 154, 146, 29, 73, 21, 24, 141, 7, 110, 199, 128, 93, 23, 91, 122, 109, 120, 60, 45, 16, 6, 111, 13, 28, 112, 11, 47, 142, 35, 147, 177, 85, 184, 123, 49, 15, 39, 135, 75, 27, 56, 134, 176, 2, 55, 119, 44, 138, 139, 84, 18, 9, 62, 131, 38, 48, 52, 22, 92, 59, 103, 10, 54, 41, 43, 168, 17, 14, 20, 198, 12, 76, 87, 83, 61, 101 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "13", "1 -0.46", "10 0.23", "11 0.66", "12 0.23", "15 0.36", "2 -0.46", "22 0.5", "3 -0.65", "4 -0.57", "5 -0.9", "6 0.5", "7 0.33", "8 0.23" } }, { 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 { 5, 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 { "7", "1 12 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 cation", "1 5 donor", "3 3 4 11 anion", "5 1 5 6 7 8 rings" } } }, count { heavy-atom 12, 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 } } }