PC-Compound ::= { id { id cid 13905 }, 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 }, element { s, n, n, n, n, n, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 11, 11, 11, 12, 12, 12, 14, 14, 14 }, aid2 { 13, 14, 7, 9, 19, 8, 10, 20, 9, 10, 10, 13, 9, 13, 11, 15, 16, 12, 17, 18, 21, 22, 23, 24, 25, 26, 27, 28, 29 }, order { single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, 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 }, conformers { { x { { -30897, 10, -4 }, { 18917, 10, -4 }, { -5151, 10, -4 }, { 7157, 10, -4 }, { -16723, 10, -4 }, { -4411, 10, -4 }, { 31753, 10, -4 }, { 6657, 10, -4 }, { 6918, 10, -4 }, { -4891, 10, -4 }, { 43191, 10, -4 }, { 3298, 10, -4 }, { -1571, 10, -3 }, { -40107, 10, -4 }, { 31802, 10, -4 }, { 33326, 10, -4 }, { 11973, 10, -4 }, { 13445, 10, -4 }, { 18639, 10, -4 }, { -14254, 10, -4 }, { 43528, 10, -4 }, { 42039, 10, -4 }, { 52765, 10, -4 }, { -329, 10, -3 }, { -1812, 10, -4 }, { 12414, 10, -4 }, { -42109, 10, -4 }, { -49642, 10, -4 }, { -34415, 10, -4 } }, y { { 19283, 10, -4 }, { 16709, 10, -4 }, { -23539, 10, -4 }, { -3578, 10, -4 }, { -3227, 10, -4 }, { 17364, 10, -4 }, { 9963, 10, -4 }, { -31467, 10, -4 }, { 9994, 10, -4 }, { -9428, 10, -4 }, { 19954, 10, -4 }, { -46274, 10, -4 }, { 10158, 10, -4 }, { 14089, 10, -4 }, { 4079, 10, -4 }, { 3099, 10, -4 }, { -28759, 10, -4 }, { -29691, 10, -4 }, { 26832, 10, -4 }, { -2793, 10, -3 }, { 2589, 10, -3 }, { 26875, 10, -4 }, { 1477, 10, -3 }, { -48499, 10, -4 }, { -49464, 10, -4 }, { -5223, 10, -3 }, { 3347, 10, -4 }, { 19421, 10, -4 }, { 1644, 10, -3 } }, z { { -4772, 10, -4 }, { 153, 10, -4 }, { -792, 10, -4 }, { -28, 10, -3 }, { -261, 10, -3 }, { -2127, 10, -4 }, { 1627, 10, -4 }, { 623, 10, -4 }, { -772, 10, -4 }, { -1248, 10, -4 }, { 2035, 10, -4 }, { 1154, 10, -4 }, { -2976, 10, -4 }, { 9985, 10, -4 }, { 10875, 10, -4 }, { -6773, 10, -4 }, { 9823, 10, -4 }, { -78, 10, -2 }, { -2, 10, -2 }, { -1552, 10, -4 }, { -7162, 10, -4 }, { 10441, 10, -4 }, { 3136, 10, -4 }, { 9616, 10, -4 }, { -7993, 10, -4 }, { 2245, 10, -4 }, { 9651, 10, -4 }, { 10345, 10, -4 }, { 19018, 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 "0000365100000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 301068, 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 { 30488, 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 { "12500047 106 18339634663839501888", "12532896 13 18341334469633382196", "136203 1 17978791534091428107", "15042514 8 17976259363245283850", "16945 1 18122618354010773109", "19021347 4 18338797917661665322", "19591789 44 18410579482768080063", "204376 136 18410294718025957097", "20510252 161 18199468933824604417", "20645476 183 18115039605334303116", "20645477 56 18337952393726989908", "20645477 70 18118391844815890597", "20871998 22 16897078942643848322", "21426921 1 17977665639228989580", "21524375 3 18273212014963850413", "21665056 4 18337946891762379982", "23402539 116 18054782047300113463", "23557571 272 17984436401731484444", "23598294 1 18263915717138834648", "257057 1 17185589663916245070", "2748010 2 18336557061424527087", "3071541 12 17979070488007069629", "3071541 250 17690849955893864327", "3091708 16 9336523328288509890", "43471831 8 18410008810637092099", "458136 41 18338809900805264945", "54173680 148 17833547177686109358", "58807428 26 18411694370552459696", "7364860 26 18123185701789009959", "81228 2 17835505395136935569", "81539 233 18261954038086987165" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 26706, 10, -2 }, { 566, 10, -2 }, { 476, 10, -2 }, { 71, 10, -2 }, { 217, 10, -2 }, { 716, 10, -2 }, { 7, 10, -2 }, { -614, 10, -2 }, { 111, 10, -2 }, { -496, 10, -2 }, { 19, 10, -2 }, { 42, 10, -2 }, { -1, 10, -1 }, { 16, 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 { 510349, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1646, 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 "2012.02.08" }, value ivec { 1, 10, 38, 39, 22, 40, 30, 34, 41, 17, 28, 32, 6, 4, 24, 7, 37, 21, 13, 15, 20, 33, 14, 23, 31, 29, 8, 3, 27, 5, 19, 35, 26, 42, 36, 18, 2, 25, 9, 16, 11, 12 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.02.08" }, value slist { "14", "1 -0.33", "10 0.72", "13 0.72", "14 0.23", "19 0.4", "2 -0.87", "20 0.4", "3 -0.87", "4 -0.62", "5 -0.62", "6 -0.62", "7 0.37", "8 0.37", "9 0.72" } }, { 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 { 5, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.02.08" }, value slist { "6", "1 14 hydrophobe", "1 2 donor", "1 3 donor", "4 2 4 6 9 cation", "4 3 4 5 10 cation", "6 4 5 6 9 10 13 rings" } } }, count { heavy-atom 14, 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 5 } }