PC-Compounds ::= { { id { id cid 5351344 }, 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, 39, 40, 41, 42, 43 }, element { o, o, o, o, o, c, 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, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 10, 11, 12, 12, 13, 13, 13, 14, 15, 15, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 7, 20, 8, 21, 9, 22, 18, 23, 17, 40, 10, 11, 12, 8, 9, 10, 11, 24, 25, 14, 26, 14, 15, 16, 27, 17, 28, 19, 29, 18, 19, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 41, 42, 43 }, order { single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, double, single, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 12, ltop 6, lbottom 26, right 14, rtop 13, rbottom 27, parity same, type planar } }, 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, 39, 40, 41, 42, 43 }, conformers { { x { { 34877, 10, -4 }, { 37599, 10, -4 }, { 15623, 10, -4 }, { -43174, 10, -4 }, { -24084, 10, -4 }, { 10319, 10, -4 }, { 26779, 10, -4 }, { 28177, 10, -4 }, { 17093, 10, -4 }, { 1989, 10, -3 }, { 8805, 10, -4 }, { 1564, 10, -4 }, { -20028, 10, -4 }, { -11942, 10, -4 }, { -18203, 10, -4 }, { -29611, 10, -4 }, { -25958, 10, -4 }, { -3554, 10, -3 }, { -37366, 10, -4 }, { 43078, 10, -4 }, { 33688, 10, -4 }, { 653, 10, -3 }, { -38115, 10, -4 }, { 21017, 10, -4 }, { 1396, 10, -4 }, { 6621, 10, -4 }, { -17397, 10, -4 }, { -10871, 10, -4 }, { -31144, 10, -4 }, { -44812, 10, -4 }, { 45397, 10, -4 }, { 38258, 10, -4 }, { 52492, 10, -4 }, { 42279, 10, -4 }, { 30647, 10, -4 }, { 25517, 10, -4 }, { 9681, 10, -4 }, { 6509, 10, -4 }, { -3606, 10, -4 }, { -30528, 10, -4 }, { -28328, 10, -4 }, { -37367, 10, -4 }, { -45095, 10, -4 } }, y { { 15894, 10, -4 }, { -8008, 10, -4 }, { 18237, 10, -4 }, { 15954, 10, -4 }, { 5144, 10, -4 }, { -16127, 10, -4 }, { 5333, 10, -4 }, { -6689, 10, -4 }, { 655, 10, -3 }, { -17494, 10, -4 }, { -4253, 10, -4 }, { -27541, 10, -4 }, { -16246, 10, -4 }, { -27526, 10, -4 }, { -10853, 10, -4 }, { -10822, 10, -4 }, { -36, 10, -4 }, { 5388, 10, -4 }, { -5, 10, -4 }, { 20911, 10, -4 }, { -462, 10, -3 }, { 27808, 10, -4 }, { 29, 10, -1 }, { -26844, 10, -4 }, { -3219, 10, -4 }, { -36622, 10, -4 }, { -36491, 10, -4 }, { -15048, 10, -4 }, { -14909, 10, -4 }, { 417, 10, -3 }, { 13237, 10, -4 }, { 29506, 10, -4 }, { 24326, 10, -4 }, { -6133, 10, -4 }, { 588, 10, -3 }, { -11084, 10, -4 }, { 30907, 10, -4 }, { 36576, 10, -4 }, { 23685, 10, -4 }, { 12299, 10, -4 }, { 30454, 10, -4 }, { 30585, 10, -4 }, { 3633, 10, -3 } }, z { { 2123, 10, -4 }, { 15847, 10, -4 }, { -17648, 10, -4 }, { 755, 10, -3 }, { 24619, 10, -4 }, { -6854, 10, -4 }, { -839, 10, -4 }, { 6095, 10, -4 }, { -10803, 10, -4 }, { 3068, 10, -4 }, { -1383, 10, -3 }, { -10054, 10, -4 }, { -4744, 10, -4 }, { -9094, 10, -4 }, { 799, 10, -3 }, { -13307, 10, -4 }, { 1216, 10, -3 }, { 3596, 10, -4 }, { -9139, 10, -4 }, { -8406, 10, -4 }, { 29138, 10, -4 }, { -12253, 10, -4 }, { 4785, 10, -4 }, { 8502, 10, -4 }, { -2172, 10, -3 }, { -13238, 10, -4 }, { -11929, 10, -4 }, { 14846, 10, -4 }, { -23266, 10, -4 }, { -15861, 10, -4 }, { -15875, 10, -4 }, { -13145, 10, -4 }, { -4, 10, -1 }, { 3573, 10, -3 }, { 29704, 10, -4 }, { 32493, 10, -4 }, { -224, 10, -3 }, { -18784, 10, -4 }, { -11888, 10, -4 }, { 25995, 10, -4 }, { 9468, 10, -4 }, { -602, 10, -3 }, { 8922, 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 "0051A7B000000004" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 1109986, 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 { 35532, 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 { "10382601 240 17822288024679310116", "10498660 4 16989122054539108755", "11370993 70 17987223465721877035", "11640471 11 18341613749834572095", "12403259 327 17168442475586683219", "12633257 1 17749668493762361051", "12788726 201 17976812413278547571", "13583140 156 17531528814422260451", "13965767 371 18124863565181343139", "14739800 52 17841972671646359864", "14790565 3 17752208546655326524", "17859628 37 18336271124018987677", "18981168 100 17985016831742650119", "192875 21 18267567148199897023", "20715895 44 18050843322188763509", "20739085 24 17968089837859196590", "21427221 339 18334287695632424894", "21475661 188 17827644647782970941", "21864079 5 18411429418251704453", "22749437 52 18343585131486384103", "23419403 2 17120548642096945618", "23557571 272 17273705470902132247", "23559900 14 17703794652712438598", "3797600 57 17613474393500735451", "469060 322 18055928833923658027", "474 4 18340208488486417375", "513202 73 17538822717296198834", "57527585 21 14764061337233899859", "6328613 192 18343303652853139618", "7064713 232 18271514312917325256", "7097593 13 17821727273137584962", "7808743 9 18200037372767036376", "9981440 41 17916849284037579939" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44398, 10, -2 }, { 79, 10, -1 }, { 313, 10, -2 }, { 201, 10, -2 }, { 79, 10, -2 }, { 69, 10, -2 }, { -129, 10, -2 }, { 432, 10, -2 }, { -242, 10, -2 }, { 63, 10, -2 }, { 114, 10, -2 }, { -1, 10, 0 }, { 11, 10, -2 }, { -195, 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 { 942892, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2493, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 4, 7, 11, 12, 10, 8, 18, 15, 9, 5, 1, 14, 6, 19, 13, 2, 3, 16, 17 } } } } }, 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 -0.36", "10 -0.15", "11 -0.15", "12 -0.18", "13 0.03", "14 -0.18", "15 -0.15", "16 -0.15", "17 0.08", "18 0.08", "19 -0.15", "2 -0.36", "20 0.28", "21 0.28", "22 0.28", "23 0.28", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.36", "30 0.15", "4 -0.36", "40 0.45", "5 -0.53", "6 0.03", "7 0.08", "8 0.08", "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 { 6, 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 13 15 16 17 18 19 rings", "6 6 7 8 9 10 11 rings" } } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 3 } } }