PC-Compounds ::= { { id { id cid 72065 }, 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 { o, o, o, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 11, 13, 13, 13 }, aid2 { 4, 27, 12, 31, 12, 5, 6, 7, 8, 14, 15, 9, 16, 17, 11, 12, 18, 10, 19, 20, 10, 21, 22, 23, 24, 13, 25, 26, 28, 29, 30 }, order { single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 7, above 4, top 11, bottom 12, below 18, 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 }, conformers { { x { { -3789, 10, -4 }, { 22834, 10, -4 }, { 19928, 10, -4 }, { -4316, 10, -4 }, { -12755, 10, -4 }, { -10645, 10, -4 }, { 10012, 10, -4 }, { -27411, 10, -4 }, { -25296, 10, -4 }, { -33489, 10, -4 }, { 16288, 10, -4 }, { 17916, 10, -4 }, { 30724, 10, -4 }, { -9225, 10, -4 }, { -12219, 10, -4 }, { -10022, 10, -4 }, { -5393, 10, -4 }, { 9935, 10, -4 }, { -28217, 10, -4 }, { -33148, 10, -4 }, { -29561, 10, -4 }, { -25951, 10, -4 }, { -3405, 10, -3 }, { -43758, 10, -4 }, { 10844, 10, -4 }, { 16101, 10, -4 }, { -91, 10, -4 }, { 31476, 10, -4 }, { 37239, 10, -4 }, { 34553, 10, -4 }, { 28008, 10, -4 } }, y { { 1007, 10, -4 }, { -16374, 10, -4 }, { -12728, 10, -4 }, { 1359, 10, -4 }, { 13515, 10, -4 }, { -1169, 10, -3 }, { 2803, 10, -4 }, { 12089, 10, -4 }, { -13039, 10, -4 }, { -899, 10, -4 }, { 15818, 10, -4 }, { -9428, 10, -4 }, { 17568, 10, -4 }, { 22683, 10, -4 }, { 15003, 10, -4 }, { -12114, 10, -4 }, { -20485, 10, -4 }, { 3136, 10, -4 }, { 12378, 10, -4 }, { 20611, 10, -4 }, { -2209, 10, -3 }, { -14273, 10, -4 }, { -534, 10, -4 }, { -1901, 10, -4 }, { 24551, 10, -4 }, { 16213, 10, -4 }, { -7539, 10, -4 }, { 17177, 10, -4 }, { 9845, 10, -4 }, { 2728, 10, -3 }, { -24203, 10, -4 } }, z { { -15223, 10, -4 }, { 10486, 10, -4 }, { -11717, 10, -4 }, { -929, 10, -4 }, { 3202, 10, -4 }, { 4173, 10, -4 }, { 4232, 10, -4 }, { -947, 10, -4 }, { -3, 10, -4 }, { 4251, 10, -4 }, { -983, 10, -4 }, { -104, 10, -4 }, { 3563, 10, -4 }, { -1635, 10, -4 }, { 14058, 10, -4 }, { 15123, 10, -4 }, { 268, 10, -4 }, { 15212, 10, -4 }, { -11883, 10, -4 }, { 2871, 10, -4 }, { 447, 10, -3 }, { -10882, 10, -4 }, { 152, 10, -2 }, { 562, 10, -4 }, { 273, 10, -3 }, { -11937, 10, -4 }, { -18003, 10, -4 }, { 14477, 10, -4 }, { -636, 10, -4 }, { 26, 10, -3 }, { 7631, 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 "0001198100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 214597, 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 { 35584, 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 { "10608611 8 18411135840041732017", "12346645 44 18267302217326628784", "12382932 28 18338237201238762473", "12423570 1 12936511748400782022", "12524768 44 18412550907311387069", "12696612 119 18335697260785970232", "12932764 1 18187654561362034233", "13380535 21 18340782523291253465", "13380535 76 18338514265236645618", "14325111 11 18410575076521810185", "14648413 74 18271252620644245844", "15076042 46 18201722799686149561", "15219456 202 18342182180202965309", "15775835 57 17845939648810124833", "16945 1 18196656190028316099", "170605 34 18340488975457015784", "17990270 104 18271530810029114414", "18186145 218 18337674105615512741", "19973954 147 18341899562838982417", "20645477 70 18412822482768698039", "20653091 64 18410294670907372024", "20715346 28 18040720264301411145", "21501502 16 18412541028823302753", "21524375 3 18053099811753087304", "23552423 10 18261397779639547035", "23559900 14 17979634542637855302", "2748010 2 18408888429853045101", "3248919 1 17917707964084407945", "369184 2 18410572886114603121", "5084963 1 17845655824581125489", "528862 383 18412258462982986088", "57177213 63 18188779481868887268", "68250623 7 18342176674165544727", "7364860 26 18272092690767566572", "74978 22 18338235955761575835" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 24993, 10, -2 }, { 48, 10, -1 }, { 19, 10, -1 }, { 94, 10, -2 }, { 79, 10, -2 }, { 3, 10, -2 }, { 21, 10, -2 }, { 65, 10, -2 }, { -59, 10, -2 }, { -82, 10, -2 }, { -16, 10, -2 }, { -22, 10, -2 }, { -19, 10, -2 }, { 1, 10, -1 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 497282, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1467, 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, 18, 19, 14, 7, 8, 17, 13, 15, 9, 11, 4, 16, 5, 10, 6, 12, 3, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "8", "1 -0.68", "12 0.66", "2 -0.65", "27 0.4", "3 -0.57", "31 0.5", "4 0.28", "7 0.06" } }, { 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 { 42, 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 { "7", "1 1 acceptor", "1 1 donor", "1 13 hydrophobe", "1 2 acceptor", "1 3 acceptor", "3 2 3 12 anion", "6 4 5 6 8 9 10 rings" } } }, count { heavy-atom 13, 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 } } }