PC-Compounds ::= { { id { id cid 69739110 }, 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 }, element { s, o, o, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 21, 22, 23, 23, 24, 24, 26, 26, 27, 27, 28, 29 }, aid2 { 15, 19, 12, 17, 20, 40, 20, 21, 22, 25, 45, 28, 29, 25, 16, 21, 37, 19, 22, 38, 13, 16, 30, 14, 31, 32, 15, 18, 17, 33, 34, 35, 36, 19, 20, 23, 25, 24, 39, 26, 41, 27, 28, 29, 42, 43, 44 }, order { single, single, single, single, single, single, double, double, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, double, double, single, single, single } }, stereo { tetrahedral { center 12, above 2, top 13, bottom 16, below 30, parity any, type tetrahedral }, planar { left 23, ltop 21, lbottom 39, right 24, rtop 26, rbottom 41, 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 }, conformers { { x { { -30269, 10, -4 }, { 5689, 10, -4 }, { -30849, 10, -4 }, { -46507, 10, -4 }, { 36771, 10, -4 }, { -55941, 10, -4 }, { -80793, 10, -4 }, { 92928, 10, -4 }, { -79313, 10, -4 }, { 30287, 10, -4 }, { -52594, 10, -4 }, { 6444, 10, -4 }, { -7024, 10, -4 }, { -18236, 10, -4 }, { -16198, 10, -4 }, { 17741, 10, -4 }, { -3051, 10, -4 }, { -31732, 10, -4 }, { -39375, 10, -4 }, { -37138, 10, -4 }, { 38851, 10, -4 }, { -59885, 10, -4 }, { 5118, 10, -3 }, { 60512, 10, -4 }, { -74452, 10, -4 }, { 73005, 10, -4 }, { 77534, 10, -4 }, { 82721, 10, -4 }, { 89694, 10, -4 }, { 8719, 10, -4 }, { -8396, 10, -4 }, { -7008, 10, -4 }, { 16041, 10, -4 }, { 18494, 10, -4 }, { 1617, 10, -4 }, { -409, 10, -3 }, { 32863, 10, -4 }, { -5775, 10, -3 }, { 52248, 10, -4 }, { -34661, 10, -4 }, { 59092, 10, -4 }, { 7268, 10, -3 }, { 83852, 10, -4 }, { 96908, 10, -4 }, { -75282, 10, -4 } }, y { { -15206, 10, -4 }, { -638, 10, -4 }, { 33157, 10, -4 }, { 24304, 10, -4 }, { 15567, 10, -4 }, { -26914, 10, -4 }, { -26105, 10, -4 }, { -1583, 10, -3 }, { -375, 10, -3 }, { 12277, 10, -4 }, { -3836, 10, -4 }, { 9772, 10, -4 }, { 17251, 10, -4 }, { 7417, 10, -4 }, { -5792, 10, -4 }, { 19186, 10, -4 }, { -11449, 10, -4 }, { 9833, 10, -4 }, { -1631, 10, -4 }, { 22565, 10, -4 }, { 11018, 10, -4 }, { -1587, 10, -3 }, { 3348, 10, -4 }, { 1214, 10, -4 }, { -14323, 10, -4 }, { -6291, 10, -4 }, { -12508, 10, -4 }, { -8597, 10, -4 }, { -1817, 10, -3 }, { 5133, 10, -4 }, { 23208, 10, -4 }, { 24031, 10, -4 }, { 23318, 10, -4 }, { 27484, 10, -4 }, { -17081, 10, -4 }, { -18032, 10, -4 }, { 8061, 10, -4 }, { 4388, 10, -4 }, { -392, 10, -4 }, { 41722, 10, -4 }, { 5112, 10, -4 }, { -12908, 10, -4 }, { -5923, 10, -4 }, { -23884, 10, -4 }, { -33649, 10, -4 } }, z { { -5666, 10, -4 }, { -15141, 10, -4 }, { -1751, 10, -4 }, { 12145, 10, -4 }, { 12401, 10, -4 }, { -1872, 10, -4 }, { 4435, 10, -4 }, { 9194, 10, -4 }, { 892, 10, -3 }, { -9693, 10, -4 }, { 2302, 10, -4 }, { -5207, 10, -4 }, { -4564, 10, -4 }, { -3738, 10, -4 }, { -7158, 10, -4 }, { -9124, 10, -4 }, { -11344, 10, -4 }, { 115, 10, -4 }, { -481, 10, -4 }, { 4163, 10, -4 }, { 12, 10, -2 }, { 1497, 10, -4 }, { -2176, 10, -4 }, { 7218, 10, -4 }, { 5426, 10, -4 }, { 5038, 10, -4 }, { -6843, 10, -4 }, { 14499, 10, -4 }, { -3795, 10, -4 }, { 4493, 10, -4 }, { -13677, 10, -4 }, { 4039, 10, -4 }, { -19128, 10, -4 }, { -2013, 10, -4 }, { -3189, 10, -4 }, { -20022, 10, -4 }, { -18571, 10, -4 }, { 5355, 10, -4 }, { -123, 10, -2 }, { 1137, 10, -4 }, { 17271, 10, -4 }, { -16492, 10, -4 }, { 2491, 10, -3 }, { -9451, 10, -4 }, { 1438, 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 "0428226600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 572062, 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 { 76317, 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 { "10 15 17846499278753969240", "10076449 9 11386372530787651413", "10299344 5 18259988150742136796", "10319926 262 18201430377296847816", "10533779 47 17203342087149855542", "11387372 6 18261672661831772838", "11409948 41 14707753015684136514", "11456790 92 17346885567332183947", "12592606 108 18186519904227897734", "12838863 1 18270959172364883415", "13668630 136 17458340874848611442", "13673619 4 17894344489104163196", "13947934 56 18260824899611747580", "14420673 8 18413107230678870910", "150020 25 12324247153140045098", "15064986 96 17488747762253296934", "15183329 4 17167861942564594914", "15198563 99 15791995789161238655", "1818759 1 17967256407349477890", "19427546 20 9511452325876092873", "19841028 212 18040996301823008792", "2026 5 18187642462893693514", "20982279 24 17676785257277475411", "21150785 3 12612748029909705375", "21267235 1 18334295375018132516", "21304304 249 18261113010238804438", "21987483 16 17840299244834378515", "23522609 53 17970375666963610516", "23569943 247 17824813439927916978", "23576562 1 13262978362905348811", "3383291 50 18409729582024132578", "3504750 166 18272363226552817543", "406291 66 18334011734988008187", "445580 126 13398632753877327010", "4616759 239 17418104239195685683", "5104073 3 17988092075760604059", "559249 180 18408601439880052060", "9831232 110 18270124492852449734", "9896288 288 18340488842360658577", "9953998 17 17060618919290889263", "9980921 221 14201937022677781567" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 54374, 10, -2 }, { 281, 10, -1 }, { 276, 10, -2 }, { 11, 10, -1 }, { 3636, 10, -2 }, { 67, 10, -2 }, { 4, 10, -2 }, { -2243, 10, -2 }, { 987, 10, -2 }, { -387, 10, -2 }, { 13, 10, -2 }, { 87, 10, -2 }, { 3, 10, -2 }, { -31, 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 { 1155172, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3025, 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, 13, 42, 34, 18, 50, 53, 23, 10, 52, 55, 44, 40, 29, 45, 35, 17, 30, 39, 46, 21, 5, 38, 26, 36, 49, 32, 47, 24, 28, 20, 33, 11, 16, 37, 25, 14, 12, 27, 9, 15, 54, 48, 31, 41, 43, 19, 2, 22, 51, 7, 8, 6, 3, 4 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "38", "1 -0.08", "10 -0.73", "11 -0.49", "12 0.28", "13 0.18", "14 -0.18", "15 -0.14", "16 0.3", "17 0.46", "18 -0.09", "19 0.1", "2 -0.56", "20 0.81", "21 0.62", "22 0.63", "23 -0.14", "24 -0.1", "25 0.72", "26 -0.05", "27 -0.15", "28 -0.01", "29 -0.01", "3 -0.65", "37 0.37", "38 0.37", "39 0.15", "4 -0.57", "40 0.5", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.5", "5 -0.57", "6 -0.57", "7 -0.65", "8 -0.28", "9 -0.57" } }, { 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 { 98, 10, -1 } }, { 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 { "15", "1 10 donor", "1 11 donor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 7 acceptor", "1 8 acceptor", "1 9 acceptor", "3 3 4 20 anion", "3 7 9 25 anion", "5 1 14 15 18 19 rings", "5 8 26 27 28 29 rings", "6 2 12 13 14 15 17 rings" } } }, count { heavy-atom 29, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 8 } } }