PC-Compounds ::= { { id { id cid 70043926 }, 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 }, element { o, n, 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, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 6, 6, 6, 7, 7, 7, 9, 9, 10, 11, 11, 12, 12, 13, 13, 14 }, aid2 { 8, 5, 9, 11, 4, 5, 10, 6, 15, 16, 8, 7, 17, 18, 8, 19, 20, 10, 12, 21, 13, 22, 14, 23, 14, 24, 25 }, order { double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 13194, 10, -4 }, { -7818, 10, -4 }, { 9364, 10, -4 }, { 23443, 10, -4 }, { 6, 10, -1 }, { 32893, 10, -4 }, { 30356, 10, -4 }, { 1585, 10, -3 }, { -13034, 10, -4 }, { -2586, 10, -4 }, { -16031, 10, -4 }, { -27208, 10, -4 }, { -29376, 10, -4 }, { -35047, 10, -4 }, { 24499, 10, -4 }, { 26152, 10, -4 }, { 31423, 10, -4 }, { 43297, 10, -4 }, { 32744, 10, -4 }, { 36826, 10, -4 }, { -3488, 10, -4 }, { -11412, 10, -4 }, { -31569, 10, -4 }, { -36049, 10, -4 }, { -4585, 10, -3 } }, y { { 24481, 10, -4 }, { 2705, 10, -4 }, { -11668, 10, -4 }, { -16511, 10, -4 }, { 1794, 10, -4 }, { -5793, 10, -4 }, { 7896, 10, -4 }, { 12491, 10, -4 }, { -10248, 10, -4 }, { -19206, 10, -4 }, { 14028, 10, -4 }, { -11728, 10, -4 }, { 12556, 10, -4 }, { -798, 10, -4 }, { -25735, 10, -4 }, { -1881, 10, -3 }, { -4978, 10, -4 }, { -8817, 10, -4 }, { 7604, 10, -4 }, { 15357, 10, -4 }, { -29983, 10, -4 }, { 23809, 10, -4 }, { -21661, 10, -4 }, { 21084, 10, -4 }, { -1713, 10, -4 } }, z { { -75, 10, -4 }, { -111, 10, -4 }, { -758, 10, -4 }, { -1155, 10, -4 }, { -493, 10, -4 }, { 4422, 10, -4 }, { -1989, 10, -4 }, { -546, 10, -4 }, { -2, 10, -2 }, { -609, 10, -4 }, { 282, 10, -4 }, { 128, 10, -4 }, { 593, 10, -4 }, { 511, 10, -4 }, { 4663, 10, -4 }, { -1153, 10, -3 }, { 15273, 10, -4 }, { 2793, 10, -4 }, { -12682, 10, -4 }, { 2756, 10, -4 }, { -762, 10, -4 }, { 324, 10, -4 }, { 69, 10, -4 }, { 899, 10, -4 }, { 767, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "042CC91600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 245638, 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 { 25553, 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 18410007732510941829", "10967382 1 18410856563940051127", "10980938 120 18409731755324238282", "11132069 177 18339073800669928602", "11471102 20 18410569566031010887", "12032990 46 18339648819629566886", "12251169 10 18409166610352469427", "12382932 28 18339917113488367672", "12696612 119 18409171012709661620", "13140716 1 17978510063552174618", "13380535 76 18410854373512407670", "13897977 150 18338796839909645709", "14144814 61 18410575084705283578", "14325111 11 18410575076089001061", "14790565 3 15173631145663811246", "15196674 1 18410573976566797792", "15442244 35 18267022752257248202", "15536298 74 18343582928342299502", "15775835 57 18409175423546265469", "16945 1 18339363070965035990", "18186145 218 18271814471012056501", "193761 8 18050567640357517902", "19591789 44 15595562916856766835", "19973954 147 18410577296787520689", "200 152 18130211719225745671", "20559304 39 18409731785272899864", "21267235 1 18410865338590314098", "21501502 16 18410012164832515975", "2334 1 18411137996083243822", "23402539 116 18272075072437230790", "23402655 69 18269824338614400085", "23463225 33 18335981978478664210", "23552423 10 18263362649688733695", "23559900 14 18198343949679647798", "2748010 2 18267867181403258750", "5104073 3 18410292514496102027", "528886 8 18411694353198510418", "53812653 166 18342734126666445840", "63268167 104 18410859828125830241", "7364860 26 18342738567715487664", "8809292 202 18260272957717164275" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 27726, 10, -2 }, { 533, 10, -2 }, { 213, 10, -2 }, { 62, 10, -2 }, { 73, 10, -2 }, { 35, 10, -2 }, { -1, 10, -2 }, { 23, 10, -2 }, { -25, 10, -2 }, { -38, 10, -2 }, { 5, 10, -2 }, { -5, 10, -2 }, { -2, 10, -2 }, { -8, 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 { 614979, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1482, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.57", "10 -0.15", "11 -0.18", "12 -0.11", "13 -0.15", "14 -0.15", "2 0.33", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "3 -0.18", "4 0.18", "5 -0.24", "7 0.06", "8 0.59", "9 -0.2" } }, { 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, -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 { "5", "1 1 acceptor", "1 2 cation", "5 2 3 5 9 10 rings", "6 2 9 11 12 13 14 rings", "6 3 4 5 6 7 8 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 2 } } }