PC-Compounds ::= { { id { id cid 21400123 }, 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 }, element { o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 12, 13, 13, 14 }, aid2 { 10, 31, 12, 32, 4, 5, 6, 7, 8, 9, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 10, 11, 25, 26, 27, 13, 12, 28, 14, 14, 29, 30 }, order { single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 4, above 3, top 8, bottom 9, below 15, 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 }, conformers { { x { { 481, 10, -4 }, { -32083, 10, -4 }, { 22314, 10, -4 }, { 1215, 10, -3 }, { 3674, 10, -3 }, { 19735, 10, -4 }, { 21779, 10, -4 }, { -2411, 10, -4 }, { 133, 10, -2 }, { -7463, 10, -4 }, { -10685, 10, -4 }, { -24009, 10, -4 }, { -20787, 10, -4 }, { -2906, 10, -3 }, { 14989, 10, -4 }, { 44088, 10, -4 }, { 39016, 10, -4 }, { 38362, 10, -4 }, { 9926, 10, -4 }, { 27212, 10, -4 }, { 20237, 10, -4 }, { 12218, 10, -4 }, { 29492, 10, -4 }, { 23674, 10, -4 }, { 12445, 10, -4 }, { 22968, 10, -4 }, { 5636, 10, -4 }, { -6949, 10, -4 }, { -24854, 10, -4 }, { -39431, 10, -4 }, { -4716, 10, -4 }, { -26973, 10, -4 } }, y { { 24564, 10, -4 }, { -19032, 10, -4 }, { -1735, 10, -4 }, { -1513, 10, -4 }, { -3299, 10, -4 }, { -13206, 10, -4 }, { 11605, 10, -4 }, { 783, 10, -4 }, { -13617, 10, -4 }, { 13709, 10, -4 }, { -1022, 10, -3 }, { -8297, 10, -4 }, { 1563, 10, -3 }, { 4627, 10, -4 }, { 7019, 10, -4 }, { -2264, 10, -4 }, { 4332, 10, -4 }, { -13139, 10, -4 }, { -1229, 10, -3 }, { -13194, 10, -4 }, { -22996, 10, -4 }, { 1304, 10, -3 }, { 11846, 10, -4 }, { 2015, 10, -3 }, { -23204, 10, -4 }, { -13598, 10, -4 }, { -13296, 10, -4 }, { -2038, 10, -3 }, { 25644, 10, -4 }, { 6186, 10, -4 }, { 32649, 10, -4 }, { -27183, 10, -4 } }, z { { 4784, 10, -4 }, { -4055, 10, -4 }, { -4031, 10, -4 }, { 8024, 10, -4 }, { 1309, 10, -4 }, { -13984, 10, -4 }, { -11812, 10, -4 }, { 4032, 10, -4 }, { 1748, 10, -3 }, { 2627, 10, -4 }, { 1788, 10, -4 }, { -1864, 10, -4 }, { -1026, 10, -4 }, { -3271, 10, -4 }, { 1437, 10, -3 }, { -6763, 10, -4 }, { 8835, 10, -4 }, { 5828, 10, -4 }, { -18755, 10, -4 }, { -22005, 10, -4 }, { -9118, 10, -4 }, { -16933, 10, -4 }, { -19611, 10, -4 }, { -5235, 10, -4 }, { 12285, 10, -4 }, { 22625, 10, -4 }, { 25317, 10, -4 }, { 26, 10, -2 }, { -2159, 10, -4 }, { -6114, 10, -4 }, { 3296, 10, -4 }, { -2629, 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 "01468A3B00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 446728, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 25373, 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 { "11031198 65 16516546390453346918", "12202030 40 17275382084152357359", "12423570 1 15602596501208220160", "12716758 59 18126853694085820637", "12897270 3 18343590624649283620", "13538477 17 18189326892704172947", "15775835 57 17676775257965342268", "161256 15 18123746715144996289", "16945 1 18268162967247896820", "17134986 127 17257941394510965716", "18186145 218 17676211298768446358", "19868273 325 18412543202208824645", "20201158 50 18059856129900023366", "20645476 183 18041276561382256447", "20645477 70 17764855180985034007", "21061003 4 16272206371278503690", "22112679 90 17825941534029783906", "22213442 358 18271804682792222861", "22802520 49 17916035550758167262", "228727 97 18260556623063463456", "23402539 116 18410004434376757934", "23419403 2 16092548408666578400", "23552423 10 18187363233582588603", "23557571 272 18201721743139804578", "23559900 14 18128813046167752682", "2748010 2 18194384814102056649", "353137 74 18260552229206606328", "369184 2 11170206383638645317", "4369600 1 18335135423033724674", "63268167 104 17458907003288860904", "7364860 26 17913484916021463657", "77492 1 17895189957246922682", "8030462 33 17967808340864551195", "81228 2 18128821850128322233" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 27637, 10, -2 }, { 492, 10, -2 }, { 196, 10, -2 }, { 119, 10, -2 }, { 13, 10, -2 }, { 46, 10, -2 }, { 7, 10, -2 }, { -1, 10, 0 }, { -106, 10, -2 }, { -79, 10, -2 }, { 7, 10, -2 }, { 78, 10, -2 }, { -34, 10, -2 }, { -44, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 565607, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1619, 10, -1 } } } } }, 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 "2010.05.05" }, value ivec { 1, 4, 5, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "14", "1 -0.53", "10 0.08", "11 -0.15", "12 0.08", "13 -0.15", "14 -0.15", "2 -0.53", "28 0.15", "29 0.15", "30 0.15", "31 0.45", "32 0.45", "4 0.14", "8 -0.14" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 2, 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 { "5", "1 1 donor", "1 2 donor", "1 9 hydrophobe", "4 3 5 6 7 hydrophobe", "6 8 10 11 12 13 14 rings" } } }, count { heavy-atom 14, 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 22 } } }