PC-Compounds ::= { { id { id cid 59005173 }, 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 }, element { br, o, o, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9 }, aid2 { 8, 10, 23, 10, 5, 6, 11, 12, 7, 13, 14, 8, 15, 16, 9, 17, 18, 10, 19, 20, 21, 22 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 6, bottom 10, below 19, parity clockwise, 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 }, conformers { { x { { 29451, 10, -4 }, { 23447, 10, -4 }, { 21234, 10, -4 }, { -8801, 10, -4 }, { -227, 10, -2 }, { 2232, 10, -4 }, { -33822, 10, -4 }, { 15893, 10, -4 }, { -47373, 10, -4 }, { 20439, 10, -4 }, { -6501, 10, -4 }, { -9034, 10, -4 }, { -24938, 10, -4 }, { -22562, 10, -4 }, { 2454, 10, -4 }, { -254, 10, -4 }, { -31707, 10, -4 }, { -34159, 10, -4 }, { 16231, 10, -4 }, { -49909, 10, -4 }, { -55188, 10, -4 }, { -47443, 10, -4 }, { 26298, 10, -4 } }, y { { -18638, 10, -4 }, { 16761, 10, -4 }, { 9604, 10, -4 }, { -172, 10, -4 }, { -4587, 10, -4 }, { -10303, 10, -4 }, { 5166, 10, -4 }, { -5632, 10, -4 }, { 381, 10, -4 }, { 7419, 10, -4 }, { 9508, 10, -4 }, { 1452, 10, -4 }, { -1445, 10, -3 }, { -5807, 10, -4 }, { -11839, 10, -4 }, { -19999, 10, -4 }, { 15063, 10, -4 }, { 6272, 10, -4 }, { -5151, 10, -4 }, { -9371, 10, -4 }, { 7485, 10, -4 }, { -522, 10, -4 }, { 25229, 10, -4 } }, z { { 393, 10, -4 }, { -8221, 10, -4 }, { 13192, 10, -4 }, { -3235, 10, -4 }, { 1453, 10, -4 }, { 53, 10, -4 }, { -2421, 10, -4 }, { -4954, 10, -4 }, { 2568, 10, -4 }, { 1172, 10, -4 }, { 1371, 10, -4 }, { -14084, 10, -4 }, { -2799, 10, -4 }, { 12356, 10, -4 }, { 10922, 10, -4 }, { -4442, 10, -4 }, { 1789, 10, -4 }, { -13321, 10, -4 }, { -1588, 10, -3 }, { -1709, 10, -4 }, { -303, 10, -4 }, { 13477, 10, -4 }, { -417, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.02.08" }, value sval "038458F500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 54135, 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 { 30506, 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 { "12162725 195 18272655602171816361", "12932764 1 17917432081176378127", "13922767 16 18271237223091635146", "14325111 11 18410575102354813503", "14390081 3 18201998850308906897", "15775835 57 18060135483094337341", "170605 34 18187084000415380049", "18186145 218 18334856074561749375", "20339313 130 18336831892329482318", "20645477 70 18411419479982685911", "20671657 1 18411985796994859660", "20871998 22 18054509106561024470", "23380061 81 18261118473484203373", "3248919 1 18261102032565827983", "449060 62 18341056289044377861" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 2, 10, 2 }, { 731, 10, -2 }, { 156, 10, -2 }, { 84, 10, -2 }, { 896, 10, -2 }, { 6, 10, -2 }, { -12, 10, -2 }, { -5, 10, -1 }, { -47, 10, -2 }, { -198, 10, -2 }, { 5, 10, -2 }, { -37, 10, -2 }, { 2, 10, -1 }, { 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 { 353067, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1325, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.02.08" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 49, 79, 72, 52, 38, 4, 2, 83, 78, 68, 39, 8, 59, 32, 82, 75, 81, 19, 73, 35, 21, 25, 61, 71, 74, 44, 66, 67, 29, 70, 11, 13, 37, 22, 80, 43, 46, 69, 76, 60, 45, 16, 54, 51, 15, 7, 77, 50, 27, 23, 28, 6, 31, 36, 12, 58, 26, 41, 20, 34, 64, 57, 40, 9, 10, 55, 17, 53, 24, 65, 47, 3, 56, 42, 48, 63, 18, 33, 30, 5, 62, 14 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "6", "1 -0.23", "10 0.66", "2 -0.65", "23 0.5", "3 -0.57", "8 0.29" } }, { 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 { 5, 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 { "6", "1 1 hydrophobe", "1 2 acceptor", "1 3 acceptor", "1 9 hydrophobe", "3 2 3 10 anion", "4 4 5 6 7 hydrophobe" } } }, count { heavy-atom 10, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }