PC-Compounds ::= { { id { id cid 70403011 }, 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 { cl, o, o, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 10, 9, 24, 9, 5, 6, 7, 15, 6, 16, 17, 18, 19, 8, 9, 20, 10, 11, 12, 13, 21, 14, 22, 14, 23, 25 }, order { single, single, single, double, 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 7, above 4, top 8, bottom 9, below 20, 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 { { -9759, 10, -4 }, { 9419, 10, -4 }, { 24122, 10, -4 }, { 16904, 10, -4 }, { 17988, 10, -4 }, { 30059, 10, -4 }, { 9333, 10, -4 }, { -5305, 10, -4 }, { 1524, 10, -3 }, { -14636, 10, -4 }, { -9553, 10, -4 }, { -28216, 10, -4 }, { -23133, 10, -4 }, { -32465, 10, -4 }, { 16134, 10, -4 }, { 1761, 10, -3 }, { 13601, 10, -4 }, { 33746, 10, -4 }, { 37806, 10, -4 }, { 11502, 10, -4 }, { -2481, 10, -4 }, { -35615, 10, -4 }, { -26445, 10, -4 }, { 13205, 10, -4 }, { -43039, 10, -4 } }, y { { 12297, 10, -4 }, { -21333, 10, -4 }, { -18815, 10, -4 }, { 8159, 10, -4 }, { 22986, 10, -4 }, { 14261, 10, -4 }, { -186, 10, -4 }, { -265, 10, -4 }, { -14228, 10, -4 }, { 5169, 10, -4 }, { -5958, 10, -4 }, { 4911, 10, -4 }, { -6216, 10, -4 }, { -782, 10, -4 }, { 4476, 10, -4 }, { 29303, 10, -4 }, { 27409, 10, -4 }, { 12816, 10, -4 }, { 14729, 10, -4 }, { 4232, 10, -4 }, { -10331, 10, -4 }, { 9101, 10, -4 }, { -10666, 10, -4 }, { -3035, 10, -3 }, { -989, 10, -4 } }, z { { -23205, 10, -4 }, { -13723, 10, -4 }, { 3363, 10, -4 }, { 7716, 10, -4 }, { 5689, 10, -4 }, { 386, 10, -3 }, { -246, 10, -3 }, { 568, 10, -4 }, { -3703, 10, -4 }, { -826, 10, -3 }, { 12573, 10, -4 }, { -5086, 10, -4 }, { 15749, 10, -4 }, { 692, 10, -3 }, { 17883, 10, -4 }, { 1448, 10, -3 }, { -3168, 10, -4 }, { -622, 10, -3 }, { 11417, 10, -4 }, { -12243, 10, -4 }, { 19571, 10, -4 }, { -11858, 10, -4 }, { 25087, 10, -4 }, { -14482, 10, -4 }, { 9392, 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 "043243C300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 355481, 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 { 20356, 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 { "1 1 18341610473127719072", "107287 299 18337118946379091540", "11031198 65 18342179998296496280", "12326174 3 18272660012955692098", "12423570 1 11072646553586476020", "12524768 44 17967817188618357145", "12759256 9 18201429225923729014", "13538477 17 16559021714556546373", "13839132 238 17532070740236571924", "13898156 1 16271632430102806140", "14817 1 16763975307347926047", "15219456 202 18333448737800067488", "15309172 13 18268709605010720424", "15775835 57 17131839806075030041", "16945 1 18189902091867548473", "18175812 5 18115306816202416328", "18380122 1 18113896108508637301", "19049666 15 17897713280445177816", "19765921 60 16986857171986144672", "19837323 101 14835021635593948385", "19873495 37 16915954043661367637", "20379382 53 18200329735438207245", "20645464 45 18040711485224747641", "20645476 183 16989123175726117453", "21061003 4 18126011464000404694", "21947302 44 18336816507551094633", "22802520 49 17896601691532726759", "23211744 41 17970041457475572693", "23402539 116 17605818421533646755", "23526113 38 17830159221626162614", "23557571 272 17675922123115846901", "23559900 14 17459469945175119810", "23598291 2 17418096473087172677", "25610 171 17168143446878472081", "2748010 2 17749112184160623571", "3286 77 18337674109731001967", "430814 3 17274553129646751212", "528862 383 18273498978802951962", "68419 9 16558453258143893140", "77492 1 16917065555454018841", "81228 2 17313103008635074557", "8272917 22 17988657254912756851" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27824, 10, -2 }, { 441, 10, -2 }, { 199, 10, -2 }, { 163, 10, -2 }, { 64, 10, -2 }, { 14, 10, -2 }, { -56, 10, -2 }, { -57, 10, -2 }, { 138, 10, -2 }, { -133, 10, -2 }, { -49, 10, -2 }, { 4, 10, -1 }, { -17, 10, -2 }, { 141, 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 { 576321, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1603, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 10, 12, 15, 8, 7, 5, 11, 9, 6, 16, 14, 3, 13, 2, 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 { "24", "1 -0.18", "10 0.18", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 0.1", "16 0.1", "17 0.1", "18 0.1", "19 0.1", "2 -0.65", "21 0.15", "22 0.15", "23 0.15", "24 0.5", "25 0.15", "3 -0.57", "4 -0.19", "5 -0.2", "6 -0.2", "7 0.3", "8 -0.14", "9 0.66" } }, { 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 { 36, 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 { "4", "1 2 acceptor", "1 3 acceptor", "3 2 3 9 anion", "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 1 } } }