PC-Compounds ::= { { id { id cid 70491029 }, 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, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, o, o, c, 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, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 18, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 10, 39, 10, 19, 54, 19, 6, 7, 8, 24, 7, 9, 25, 10, 26, 11, 27, 28, 12, 29, 30, 13, 31, 32, 14, 33, 34, 15, 35, 36, 16, 37, 38, 17, 40, 41, 19, 42, 43, 18, 44, 45, 20, 46, 47, 21, 48, 49, 22, 50, 51, 23, 52, 53, 55, 56, 57 }, order { single, single, double, 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, 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 5, above 6, top 7, bottom 8, below 24, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 7, bottom 9, below 25, parity any, type tetrahedral }, tetrahedral { center 7, above 5, top 6, bottom 10, below 26, 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, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { -54844, 10, -4 }, { -35269, 10, -4 }, { 30251, 10, -4 }, { 15145, 10, -4 }, { -31794, 10, -4 }, { -23277, 10, -4 }, { -37975, 10, -4 }, { -29944, 10, -4 }, { -18044, 10, -4 }, { -42338, 10, -4 }, { -23866, 10, -4 }, { -16129, 10, -4 }, { -10165, 10, -4 }, { -6052, 10, -4 }, { 179, 10, -4 }, { 795, 10, -3 }, { 13732, 10, -4 }, { 24532, 10, -4 }, { 17794, 10, -4 }, { 38144, 10, -4 }, { 48338, 10, -4 }, { 61853, 10, -4 }, { 71778, 10, -4 }, { -34666, 10, -4 }, { -16266, 10, -4 }, { -44276, 10, -4 }, { -24028, 10, -4 }, { -39826, 10, -4 }, { -24861, 10, -4 }, { -8593, 10, -4 }, { -22956, 10, -4 }, { -30655, 10, -4 }, { -258, 10, -2 }, { -12933, 10, -4 }, { -6495, 10, -4 }, { -11195, 10, -4 }, { -5526, 10, -4 }, { -9737, 10, -4 }, { -57679, 10, -4 }, { -305, 10, -3 }, { 1325, 10, -4 }, { 7792, 10, -4 }, { 11603, 10, -4 }, { 12525, 10, -4 }, { 17139, 10, -4 }, { 21182, 10, -4 }, { 25622, 10, -4 }, { 41777, 10, -4 }, { 37016, 10, -4 }, { 49602, 10, -4 }, { 44551, 10, -4 }, { 65773, 10, -4 }, { 60548, 10, -4 }, { 36687, 10, -4 }, { 68306, 10, -4 }, { 81371, 10, -4 }, { 7356, 10, -3 } }, y { { 128, 10, -3 }, { 11604, 10, -4 }, { 23314, 10, -4 }, { 36652, 10, -4 }, { -9913, 10, -4 }, { 2421, 10, -4 }, { 327, 10, -3 }, { -20755, 10, -4 }, { 8319, 10, -4 }, { 5894, 10, -4 }, { -3341, 10, -3 }, { 23545, 10, -4 }, { -31113, 10, -4 }, { 28473, 10, -4 }, { -252, 10, -2 }, { 22624, 10, -4 }, { -23413, 10, -4 }, { -1763, 10, -3 }, { 28435, 10, -4 }, { -16083, 10, -4 }, { -9606, 10, -4 }, { -7699, 10, -4 }, { -1007, 10, -4 }, { -13915, 10, -4 }, { 3308, 10, -4 }, { 7837, 10, -4 }, { -17206, 10, -4 }, { -23374, 10, -4 }, { 617, 10, -3 }, { 3425, 10, -4 }, { -4101, 10, -3 }, { -37501, 10, -4 }, { 28313, 10, -4 }, { 27026, 10, -4 }, { -40745, 10, -4 }, { -24603, 10, -4 }, { 39418, 10, -4 }, { 26246, 10, -4 }, { 3046, 10, -4 }, { -15477, 10, -4 }, { -31831, 10, -4 }, { 1179, 10, -3 }, { 24763, 10, -4 }, { -16812, 10, -4 }, { -3311, 10, -3 }, { -7848, 10, -4 }, { -24102, 10, -4 }, { -25911, 10, -4 }, { -9919, 10, -4 }, { -15858, 10, -4 }, { 111, 10, -4 }, { -17434, 10, -4 }, { -167, 10, -3 }, { 2699, 10, -3 }, { 8915, 10, -4 }, { 243, 10, -4 }, { -6918, 10, -4 } }, z { { -13933, 10, -4 }, { -19677, 10, -4 }, { 437, 10, -4 }, { -1003, 10, -3 }, { 5937, 10, -4 }, { 5214, 10, -4 }, { 2308, 10, -4 }, { -4571, 10, -4 }, { 17786, 10, -4 }, { -1151, 10, -3 }, { 149, 10, -3 }, { 17176, 10, -4 }, { 7935, 10, -4 }, { 6735, 10, -4 }, { -1683, 10, -4 }, { 8529, 10, -4 }, { 5214, 10, -4 }, { -3975, 10, -4 }, { -1366, 10, -4 }, { 2844, 10, -4 }, { -6547, 10, -4 }, { 342, 10, -4 }, { -8656, 10, -4 }, { 15596, 10, -4 }, { -2984, 10, -4 }, { 9889, 10, -4 }, { -13078, 10, -4 }, { -8548, 10, -4 }, { 26122, 10, -4 }, { 20397, 10, -4 }, { -6363, 10, -4 }, { 9073, 10, -4 }, { 15156, 10, -4 }, { 27077, 10, -4 }, { 11697, 10, -4 }, { 16697, 10, -4 }, { 7384, 10, -4 }, { -3352, 10, -4 }, { -23156, 10, -4 }, { -5483, 10, -4 }, { -10341, 10, -4 }, { 6971, 10, -4 }, { 18632, 10, -4 }, { 13895, 10, -4 }, { 9053, 10, -4 }, { -7648, 10, -4 }, { -12766, 10, -4 }, { 6077, 10, -4 }, { 11845, 10, -4 }, { -15471, 10, -4 }, { -9938, 10, -4 }, { 3512, 10, -4 }, { 9407, 10, -4 }, { -5988, 10, -4 }, { -11721, 10, -4 }, { -3531, 10, -4 }, { -17699, 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 "04339B9500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 135624, 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 { 4071, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10670039 82 18268722606546781486", "10871710 139 18126007066117138329", "1100329 8 18411426136823097299", "11513181 2 17700703861012548086", "12539773 59 17489031427346225817", "13615921 28 18202845469577235973", "13911987 19 18338789014833173775", "14931854 50 18339636733501652975", "17492 54 18337387145432789434", "18336668 15 18187372068783939020", "20765182 5 18341338816646694280", "21304303 64 18189903007249938245", "23559900 14 18342171223978945920", "3729539 64 18409725141354151375", "4280585 95 18408877439437910328", "463206 1 18340778116876737456", "484989 97 18265047111016399255", "508706 21 18188758578094285206" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 44985, 10, -2 }, { 1194, 10, -2 }, { 46, 10, -1 }, { 136, 10, -2 }, { 1875, 10, -2 }, { 108, 10, -2 }, { -1, 10, -1 }, { -226, 10, -2 }, { -499, 10, -2 }, { -1, 10, -1 }, { 56, 10, -2 }, { -141, 10, -2 }, { 67, 10, -2 }, { -18, 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 { 861653, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2755, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 16, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 28, 76, 68, 44, 10, 35, 63, 2, 51, 46, 5, 16, 65, 21, 37, 6, 45, 69, 54, 31, 18, 25, 8, 34, 22, 60, 47, 42, 4, 14, 55, 48, 61, 72, 71, 30, 49, 70, 53, 26, 50, 43, 67, 56, 41, 13, 59, 29, 20, 27, 74, 40, 11, 75, 24, 64, 36, 19, 52, 73, 17, 7, 12, 39, 57, 66, 32, 15, 9, 23, 33, 3, 62, 58, 38 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.65", "10 0.72", "16 0.06", "19 0.66", "2 -0.57", "24 0.1", "25 0.1", "26 0.1", "3 -0.65", "39 0.5", "4 -0.57", "5 -0.19", "54 0.5", "6 -0.19", "7 -0.1", "8 0.09", "9 0.09" } }, { 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 { 156, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 23 hydrophobe", "1 3 acceptor", "1 4 acceptor", "3 1 2 10 anion", "3 3 4 19 anion", "4 9 12 14 16 hydrophobe" } } }, count { heavy-atom 23, atom-chiral 3, atom-chiral-def 0, atom-chiral-undef 3, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }