PC-Compounds ::= { { id { id cid 38668 }, 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 }, element { cl, f, o, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 20, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 19, 20, 13, 34, 12, 17, 38, 8, 10, 12, 11, 13, 9, 14, 11, 15, 17, 25, 26, 16, 13, 27, 18, 28, 19, 29, 20, 21, 30, 31, 19, 32, 22, 23, 33, 24, 35, 24, 36, 37 }, order { single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 13, above 3, top 7, bottom 12, below 27, 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, 33, 34, 35, 36, 37, 38 }, conformers { { x { { -1567, 10, -4 }, { -29136, 10, -4 }, { 10906, 10, -4 }, { 24095, 10, -4 }, { 19136, 10, -4 }, { 22751, 10, -4 }, { -3571, 10, -4 }, { 16472, 10, -4 }, { 292, 10, -3 }, { 33899, 10, -4 }, { -639, 10, -3 }, { 19273, 10, -4 }, { 9507, 10, -4 }, { 23993, 10, -4 }, { -2539, 10, -4 }, { -19756, 10, -4 }, { 29554, 10, -4 }, { 18453, 10, -4 }, { 5225, 10, -4 }, { -30547, 10, -4 }, { -21263, 10, -4 }, { -43033, 10, -4 }, { -33749, 10, -4 }, { -44633, 10, -4 }, { 42249, 10, -4 }, { 37755, 10, -4 }, { 12228, 10, -4 }, { 34487, 10, -4 }, { -12903, 10, -4 }, { 25954, 10, -4 }, { 37975, 10, -4 }, { 24676, 10, -4 }, { -12946, 10, -4 }, { 6727, 10, -4 }, { -51505, 10, -4 }, { -34982, 10, -4 }, { -5435, 10, -3 }, { 16746, 10, -4 } }, y { { -46364, 10, -4 }, { 19019, 10, -4 }, { 30397, 10, -4 }, { 29165, 10, -4 }, { 8326, 10, -4 }, { 6017, 10, -4 }, { 15982, 10, -4 }, { -6416, 10, -4 }, { -7388, 10, -4 }, { 5603, 10, -4 }, { 4247, 10, -4 }, { 18436, 10, -4 }, { 18097, 10, -4 }, { -18324, 10, -4 }, { -1974, 10, -3 }, { 2458, 10, -4 }, { 184, 10, -4 }, { -30596, 10, -4 }, { -31284, 10, -4 }, { 10062, 10, -4 }, { -6813, 10, -4 }, { 8365, 10, -4 }, { -851, 10, -3 }, { -922, 10, -4 }, { -56, 10, -4 }, { 15748, 10, -4 }, { 10275, 10, -4 }, { -18438, 10, -4 }, { -2039, 10, -3 }, { -10126, 10, -4 }, { 514, 10, -4 }, { -39506, 10, -4 }, { -12643, 10, -4 }, { 37274, 10, -4 }, { 14278, 10, -4 }, { -15682, 10, -4 }, { -223, 10, -3 }, { 4677, 10, -4 } }, z { { 13878, 10, -4 }, { 12613, 10, -4 }, { 2237, 10, -3 }, { -122, 10, -4 }, { -3008, 10, -3 }, { -1889, 10, -4 }, { 9313, 10, -4 }, { 1651, 10, -4 }, { 54, 10, -2 }, { -11359, 10, -4 }, { 4767, 10, -4 }, { 3618, 10, -4 }, { 1529, 10, -3 }, { 1262, 10, -4 }, { 9334, 10, -4 }, { -1608, 10, -4 }, { -24854, 10, -4 }, { 4994, 10, -4 }, { 9144, 10, -4 }, { 2737, 10, -4 }, { -11849, 10, -4 }, { -3246, 10, -4 }, { -17834, 10, -4 }, { -1353, 10, -3 }, { -7115, 10, -4 }, { -12889, 10, -4 }, { 22454, 10, -4 }, { -1526, 10, -4 }, { 12592, 10, -4 }, { -24422, 10, -4 }, { -31845, 10, -4 }, { 4714, 10, -4 }, { -15693, 10, -4 }, { 16912, 10, -4 }, { 101, 10, -4 }, { -25897, 10, -4 }, { -18202, 10, -4 }, { -38771, 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 "0000970C00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 836674, 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 { 45723, 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 { "10165383 225 17899168080478809257", "108634 29 17690828378078727207", "10906281 52 17987530375870175752", "12293681 160 18270973358029575080", "12293681 25 17986131809948436486", "12553582 1 17907002981575305139", "13004483 165 17038365606834438627", "13140716 1 18267281283840560387", "13149001 5 18197512920076739516", "13681431 1 17681261170801733083", "14181834 199 18115012014343119402", "14787075 74 18270386214699325338", "16945 1 18408048407238037368", "1813 80 17614006183561999847", "20600515 1 17200781195122926336", "20691752 17 18408880754567431337", "21452121 99 18045781449346763666", "22112679 90 17843121402960563281", "22182313 1 17624148487428815956", "2255824 54 18337378366720063747", "22907989 373 17324924145317136141", "229495 10 17755317664489824493", "23419403 2 17337063806002256230", "23557571 272 17615409594211038798", "23558518 356 18057047024042191065", "23559900 14 16630521838893228657", "23598291 2 18126850391546061871", "238 59 18409165523942216315", "2748010 2 17620478342894304986", "4409770 3 17400910299086159538", "474 4 18335971056350645129", "5262128 65 17561095733954151277", "633830 44 18342744048273280909", "6992083 37 16608857834868161354", "7364860 26 18200008699691910651", "81228 2 17394739817982191746", "9981440 41 16981217880190559344" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46093, 10, -2 }, { 606, 10, -2 }, { 409, 10, -2 }, { 205, 10, -2 }, { 643, 10, -2 }, { 43, 10, -1 }, { -112, 10, -2 }, { -2, 10, 0 }, { -332, 10, -2 }, { -257, 10, -2 }, { 276, 10, -2 }, { -81, 10, -2 }, { -98, 10, -2 }, { -76, 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 { 996957, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 252, 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, 14, 20, 9, 23, 21, 7, 18, 13, 8, 22, 2, 10, 4, 16, 24, 17, 6, 12, 25, 19, 5, 15, 11, 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 { "33", "1 -0.18", "10 0.3", "11 0.28", "12 0.57", "13 0.59", "14 -0.15", "15 -0.15", "16 0.09", "17 0.28", "18 -0.15", "19 0.18", "2 -0.19", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "28 0.15", "29 0.15", "3 -0.68", "32 0.15", "33 0.15", "34 0.4", "35 0.15", "36 0.15", "37 0.15", "38 0.4", "4 -0.57", "5 -0.68", "6 -0.48", "7 -0.7", "8 0.12", "9 0.09" } }, { 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 { 34, 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 { "9", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "1 5 acceptor", "1 5 donor", "1 7 acceptor", "6 16 20 21 22 23 24 rings", "6 8 9 14 15 18 19 rings", "7 6 7 8 9 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }