PC-Compounds ::= { { id { id cid 58291269 }, 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 }, element { s, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 19, 19, 20, 20 }, aid2 { 6, 7, 9, 18, 18, 6, 8, 6, 9, 10, 8, 11, 12, 13, 14, 21, 15, 22, 16, 23, 17, 24, 17, 25, 16, 26, 27, 28, 19, 20, 29, 30, 31 }, order { single, single, single, single, double, double, single, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single } }, 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 }, conformers { { x { { 9688, 10, -4 }, { -1703, 10, -3 }, { -19422, 10, -4 }, { 9123, 10, -4 }, { -12493, 10, -4 }, { 1699, 10, -4 }, { 24555, 10, -4 }, { 2226, 10, -3 }, { -21404, 10, -4 }, { -17256, 10, -4 }, { 37329, 10, -4 }, { 33152, 10, -4 }, { -35079, 10, -4 }, { -30931, 10, -4 }, { 47935, 10, -4 }, { 45896, 10, -4 }, { -39843, 10, -4 }, { -1645, 10, -3 }, { -11587, 10, -4 }, { -10143, 10, -4 }, { -10515, 10, -4 }, { 38995, 10, -4 }, { 31672, 10, -4 }, { -42084, 10, -4 }, { -3464, 10, -3 }, { 57903, 10, -4 }, { 54265, 10, -4 }, { -50489, 10, -4 }, { -923, 10, -3 }, { -657, 10, -3 }, { -12417, 10, -4 } }, y { { 10311, 10, -4 }, { -10708, 10, -4 }, { -17831, 10, -4 }, { 5524, 10, -4 }, { 11514, 10, -4 }, { 892, 10, -3 }, { 6013, 10, -4 }, { 3822, 10, -4 }, { 1658, 10, -4 }, { 24076, 10, -4 }, { 4679, 10, -4 }, { 165, 10, -4 }, { 4364, 10, -4 }, { 26783, 10, -4 }, { 105, 10, -3 }, { -1182, 10, -4 }, { 16928, 10, -4 }, { -19934, 10, -4 }, { -32813, 10, -4 }, { -43338, 10, -4 }, { 31975, 10, -4 }, { 6405, 10, -4 }, { -1605, 10, -4 }, { -3258, 10, -4 }, { 36573, 10, -4 }, { -38, 10, -4 }, { -3998, 10, -4 }, { 19038, 10, -4 }, { -33536, 10, -4 }, { -52785, 10, -4 }, { -42897, 10, -4 } }, z { { 14923, 10, -4 }, { -8678, 10, -4 }, { 13481, 10, -4 }, { -10416, 10, -4 }, { -703, 10, -4 }, { -137, 10, -4 }, { 7319, 10, -4 }, { -6298, 10, -4 }, { -4946, 10, -4 }, { 3047, 10, -4 }, { 12994, 10, -4 }, { -14502, 10, -4 }, { -544, 10, -3 }, { 2553, 10, -4 }, { 4655, 10, -4 }, { -8917, 10, -4 }, { -1691, 10, -4 }, { 1823, 10, -4 }, { -3584, 10, -4 }, { 4517, 10, -4 }, { 6278, 10, -4 }, { 23583, 10, -4 }, { -25117, 10, -4 }, { -8744, 10, -4 }, { 5446, 10, -4 }, { 8848, 10, -4 }, { -15249, 10, -4 }, { -2083, 10, -4 }, { -14139, 10, -4 }, { 554, 10, -4 }, { 15111, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "0379744500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 566851, 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 { 30518, 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 { "10006869 2 17195456183892818065", "10366900 7 17917708024372426460", "107951 10 18340213994117656710", "11370993 70 18339641135974915278", "12173636 292 18338230445171394469", "12236239 1 17676207935588007540", "12363563 72 17906731758379607366", "12500047 106 18411697669277233700", "12553582 1 17905055002983595070", "12592029 89 18193845829844419457", "12714826 92 18267320878795752850", "12788726 201 17972049285872329291", "13140716 1 18123752225403297435", "133893 2 17539667124813436223", "13540713 5 17552624865543224965", "14115302 16 18408323315025318100", "15042514 8 18264774427515626307", "15279307 12 18113613465469647066", "15375358 24 17917705795258026132", "15463212 79 18040992964601836040", "16752209 62 18262225725007309947", "20028762 73 18129105709724855911", "20567600 347 18266460910711389791", "20645476 183 18187083944855085917", "212916 134 18268697338415292104", "21452121 199 17760925542936519310", "22849339 104 18267324143124359830", "23184049 29 17977379756956105863", "23366157 5 17612033668686426987", "23402539 116 18342726400031284749", "23419403 2 12676318579824025853", "23557571 272 18196927997091893464", "23559900 14 18273216362108700228", "23598288 3 17970086614851341583", "23728640 28 18408601482930049363", "43471831 8 18265893554226842351", "4921388 177 18335145314612432378", "5364581 5 17982990527019533968", "5385378 56 17979077085694300681", "59755656 215 18412536597155817887", "602551 16 18411133658630342720", "7364860 26 17764583219069953605", "81228 2 18197487640141808713", "8809292 202 18272931643693274000", "9709674 26 18129936888141636916" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 39872, 10, -2 }, { 775, 10, -2 }, { 355, 10, -2 }, { 123, 10, -2 }, { 673, 10, -2 }, { 507, 10, -2 }, { -12, 10, -2 }, { -308, 10, -2 }, { 74, 10, -2 }, { -436, 10, -2 }, { -74, 10, -2 }, { 89, 10, -2 }, { -1, 10, -2 }, { 42, 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 { 86544, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2182, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 43, 31, 48, 58, 38, 73, 51, 37, 65, 12, 21, 66, 49, 33, 63, 46, 9, 34, 71, 28, 19, 62, 61, 67, 45, 32, 54, 41, 42, 5, 30, 69, 70, 59, 53, 36, 27, 68, 64, 26, 60, 35, 10, 72, 23, 3, 56, 39, 16, 2, 52, 11, 20, 17, 8, 25, 55, 14, 7, 24, 57, 44, 13, 29, 4, 6, 47, 40, 15, 50, 18, 22 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.08", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.71", "19 -0.14", "2 -0.23", "20 -0.3", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "4 -0.57", "5 0.05", "6 0.33", "7 0.04", "8 0.23", "9 0.08" } }, { 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 { 4, 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 { "6", "1 20 hydrophobe", "1 3 acceptor", "1 4 acceptor", "5 1 4 6 7 8 rings", "6 5 9 10 13 14 17 rings", "6 7 8 11 12 15 16 rings" } } }, count { heavy-atom 20, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }