PC-Compounds ::= { { id { id cid 68649034 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 9, 21, 5, 7, 10, 5, 13, 8, 13, 6, 8, 11, 9, 12, 14, 15, 23, 24, 25, 16, 26, 17, 27, 20, 18, 28, 19, 29, 18, 30, 19, 31, 32, 33, 34, 35, 36, 22, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, double, single, single, double, single, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, 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, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, conformers { { x { { 10446, 10, -4 }, { 7481, 10, -4 }, { -4118, 10, -4 }, { -26873, 10, -4 }, { -4358, 10, -4 }, { -15403, 10, -4 }, { 20279, 10, -4 }, { -26772, 10, -4 }, { 21489, 10, -4 }, { 671, 10, -3 }, { -15413, 10, -4 }, { 31708, 10, -4 }, { -15543, 10, -4 }, { -38026, 10, -4 }, { 34128, 10, -4 }, { -26796, 10, -4 }, { 44349, 10, -4 }, { -38113, 10, -4 }, { 45559, 10, -4 }, { -15734, 10, -4 }, { 8918, 10, -4 }, { -3919, 10, -4 }, { 1088, 10, -3 }, { 12002, 10, -4 }, { -3594, 10, -4 }, { -6688, 10, -4 }, { 31349, 10, -4 }, { -47011, 10, -4 }, { 35295, 10, -4 }, { -26825, 10, -4 }, { 53254, 10, -4 }, { -47036, 10, -4 }, { 55401, 10, -4 }, { -2246, 10, -3 }, { -5735, 10, -4 }, { -19168, 10, -4 }, { 17285, 10, -4 }, { 8534, 10, -4 }, { -12557, 10, -4 }, { -3807, 10, -4 }, { -5317, 10, -4 } }, y { { 5176, 10, -4 }, { -285, 10, -3 }, { -18805, 10, -4 }, { -14862, 10, -4 }, { -6818, 10, -4 }, { 1654, 10, -4 }, { -1081, 10, -4 }, { -2945, 10, -4 }, { 2898, 10, -4 }, { -3092, 10, -4 }, { 14131, 10, -4 }, { -3359, 10, -4 }, { -22144, 10, -4 }, { 5259, 10, -4 }, { 46, 10, -2 }, { 22125, 10, -4 }, { -1657, 10, -4 }, { 17681, 10, -4 }, { 2322, 10, -4 }, { -35347, 10, -4 }, { 18278, 10, -4 }, { 18836, 10, -4 }, { -1244, 10, -3 }, { 5433, 10, -4 }, { -2627, 10, -4 }, { 18048, 10, -4 }, { -6604, 10, -4 }, { 2015, 10, -4 }, { 7507, 10, -4 }, { 31796, 10, -4 }, { -347, 10, -3 }, { 23866, 10, -4 }, { 3596, 10, -4 }, { -35113, 10, -4 }, { -38009, 10, -4 }, { -43095, 10, -4 }, { 20763, 10, -4 }, { 256, 10, -2 }, { 16597, 10, -4 }, { 11356, 10, -4 }, { 28732, 10, -4 } }, z { { 14134, 10, -4 }, { -12717, 10, -4 }, { 111, 10, -4 }, { 699, 10, -3 }, { -6015, 10, -4 }, { -608, 10, -3 }, { -6838, 10, -4 }, { 765, 10, -4 }, { 6475, 10, -4 }, { -27382, 10, -4 }, { -12552, 10, -4 }, { -14503, 10, -4 }, { 6325, 10, -4 }, { 921, 10, -4 }, { 12124, 10, -4 }, { -12236, 10, -4 }, { -8853, 10, -4 }, { -5492, 10, -4 }, { 4461, 10, -4 }, { 13253, 10, -4 }, { 19551, 10, -4 }, { 27557, 10, -4 }, { -31313, 10, -4 }, { -31801, 10, -4 }, { -31106, 10, -4 }, { -17697, 10, -4 }, { -24852, 10, -4 }, { 6136, 10, -4 }, { 22526, 10, -4 }, { -1717, 10, -3 }, { -14802, 10, -4 }, { -5183, 10, -4 }, { 8873, 10, -4 }, { 21884, 10, -4 }, { 16823, 10, -4 }, { 6336, 10, -4 }, { 26165, 10, -4 }, { 11402, 10, -4 }, { 21234, 10, -4 }, { 35552, 10, -4 }, { 31997, 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 "0417804A00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 959077, 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 { 30619, 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 { "10165383 225 18335988545700320849", "10366900 7 18340760545954298926", "11370993 70 18188484662254604294", "12236239 1 16877663461177357453", "12293681 4 17703240541954160763", "12633257 1 17771646790656916179", "12714826 92 18266470964908225898", "12788726 201 17461183185484738403", "13583140 156 18272082842629401766", "13965767 371 16593368026709950709", "16752209 62 17677591203405476591", "16945 1 18260264178645586678", "18219364 16 17417810694452965662", "20600515 1 18336564784171715357", "21452121 199 17468486262044030399", "22112679 90 17095798918875868246", "23175994 123 17846508023412826892", "23402539 116 18335416915892327423", "23419403 2 17987240117262734449", "23493267 7 18410572860323719912", "23559900 14 18338806620083215126", "7226269 152 18129083564413808112", "77492 1 16877946052782261606", "81228 2 18118951736446700199" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 43194, 10, -2 }, { 69, 10, -1 }, { 252, 10, -2 }, { 22, 10, -1 }, { 424, 10, -2 }, { 176, 10, -2 }, { -28, 10, -2 }, { -159, 10, -2 }, { 82, 10, -2 }, { -277, 10, -2 }, { -133, 10, -2 }, { 61, 10, -2 }, { -8, 10, -1 }, { 152, 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 { 938724, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2348, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 8, 24, 43, 14, 36, 27, 30, 37, 40, 45, 25, 33, 26, 22, 34, 6, 47, 38, 11, 15, 46, 35, 5, 28, 4, 44, 17, 19, 39, 29, 3, 23, 16, 18, 41, 9, 42, 12, 7, 10, 21, 13, 20, 2, 31, 32, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "28", "1 -0.36", "10 0.37", "11 -0.15", "12 -0.15", "13 0.48", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "20 0.14", "21 0.28", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.62", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.62", "5 0.41", "7 0.1", "8 0.31", "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 { 4, 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 acceptor", "3 2 3 5 cation", "3 3 4 13 cation", "6 3 4 5 6 8 13 rings", "6 6 8 11 14 16 18 rings", "6 7 9 12 15 17 19 rings" } } }, count { heavy-atom 22, 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 1 } } }