PC-Compounds ::= { { id { id cid 70489366 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 9, 9, 10, 11, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15 }, aid2 { 6, 11, 7, 15, 13, 29, 12, 7, 8, 12, 8, 9, 10, 16, 10, 17, 18, 13, 19, 20, 14, 21, 22, 23, 24, 25, 26, 27, 28 }, order { single, single, single, single, single, single, double, double, single, single, double, single, single, single, double, single, single, 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 }, conformers { { x { { 23846, 10, -4 }, { -29503, 10, -4 }, { 51412, 10, -4 }, { -3388, 10, -3 }, { -1246, 10, -3 }, { 10664, 10, -4 }, { -16354, 10, -4 }, { 1048, 10, -4 }, { 6769, 10, -4 }, { -6738, 10, -4 }, { 33231, 10, -4 }, { -22341, 10, -4 }, { 45557, 10, -4 }, { -18702, 10, -4 }, { -32551, 10, -4 }, { 4321, 10, -4 }, { 13913, 10, -4 }, { -9011, 10, -4 }, { 29169, 10, -4 }, { 35949, 10, -4 }, { 52917, 10, -4 }, { 42888, 10, -4 }, { -14589, 10, -4 }, { -11538, 10, -4 }, { -27717, 10, -4 }, { -43431, 10, -4 }, { -28269, 10, -4 }, { -29696, 10, -4 }, { 59255, 10, -4 } }, y { { 1975, 10, -4 }, { -11184, 10, -4 }, { 6744, 10, -4 }, { 14641, 10, -4 }, { 5599, 10, -4 }, { -1217, 10, -4 }, { -7778, 10, -4 }, { 8877, 10, -4 }, { -14593, 10, -4 }, { -17874, 10, -4 }, { -7007, 10, -4 }, { 16289, 10, -4 }, { 769, 10, -4 }, { 2986, 10, -3 }, { -251, 10, -2 }, { 19218, 10, -4 }, { -22752, 10, -4 }, { -2847, 10, -3 }, { -11868, 10, -4 }, { -14553, 10, -4 }, { -5836, 10, -4 }, { 8792, 10, -4 }, { 3628, 10, -3 }, { 28748, 10, -4 }, { 34475, 10, -4 }, { -25968, 10, -4 }, { -29762, 10, -4 }, { -30301, 10, -4 }, { 1164, 10, -3 } }, z { { -3264, 10, -4 }, { 1275, 10, -4 }, { -467, 10, -3 }, { -4518, 10, -4 }, { -542, 10, -4 }, { -213, 10, -3 }, { 162, 10, -4 }, { -1687, 10, -4 }, { -1425, 10, -4 }, { -279, 10, -4 }, { 2641, 10, -4 }, { -115, 10, -4 }, { 6834, 10, -4 }, { 5787, 10, -4 }, { 193, 10, -3 }, { -2395, 10, -4 }, { -2019, 10, -4 }, { 151, 10, -4 }, { 11597, 10, -4 }, { -4828, 10, -4 }, { 11512, 10, -4 }, { 13784, 10, -4 }, { -204, 10, -3 }, { 13972, 10, -4 }, { 993, 10, -3 }, { 2811, 10, -4 }, { 1087, 10, -3 }, { -7278, 10, -4 }, { -1657, 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 "0433951600000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 553167, 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 { 30459, 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 { "10014705 185 18040431070925877404", "10608611 8 18343299232856895392", "11132069 177 18335984177407006764", "13140716 1 18339648948742304209", "13214271 11 18342171172207021750", "13296909 8 18410009944318580340", "13380535 76 18267861684029768615", "14325111 11 18410573951319304926", "14420673 8 17977375037726986962", "14897335 6 18265609888226071095", "15219456 202 18130794408585524534", "16945 1 18339653230745173973", "1741750 31 18199187278374682776", "19422 9 18186515493491871634", "20112054 60 18413389817382373580", "20510252 161 18342741823084297114", "20645477 56 18339366262104741820", "20645477 70 16701742614962593398", "20671657 1 17904486199095159906", "20871998 184 18272933838353088303", "21339142 36 18340476876744951391", "2297311 6 18270133421340026950", "2306618 200 17895741946364696621", "23402539 116 18341604971148408983", "23419403 2 17903326523918611773", "23526113 38 17560517283869609194", "23557571 272 18272380783977709318", "23559900 14 18270684148180689630", "2748010 2 18269262642443249565", "3071541 12 17621040854539509279", "43471831 8 18333726893073786658", "5104073 3 18409725150107643122", "573450 72 18260535715685029682", "6333449 129 18413105043939214869", "68521 5 18410856602937745671", "9709674 26 18200031733675716494" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 28522, 10, -2 }, { 741, 10, -2 }, { 262, 10, -2 }, { 69, 10, -2 }, { 1019, 10, -2 }, { 6, 10, -1 }, { 4, 10, -2 }, { 45, 10, -2 }, { 34, 10, -2 }, { -353, 10, -2 }, { 35, 10, -2 }, { 14, 10, -2 }, { 7, 10, -2 }, { -4, 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 { 585008, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 1652, 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 { 2, 97, 37, 98, 64, 92, 53, 93, 62, 91, 85, 18, 48, 41, 94, 31, 47, 81, 22, 88, 8, 76, 32, 95, 51, 25, 24, 17, 29, 72, 100, 46, 5, 99, 80, 90, 68, 50, 52, 34, 36, 84, 79, 40, 66, 71, 82, 96, 44, 74, 70, 45, 49, 21, 61, 27, 83, 89, 33, 69, 63, 1, 35, 39, 67, 30, 73, 86, 14, 75, 3, 23, 28, 10, 26, 87, 38, 59, 77, 55, 9, 16, 57, 58, 7, 42, 6, 60, 4, 11, 54, 56, 12, 65, 15, 19, 78, 43, 13, 20 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "19", "1 -0.36", "10 -0.15", "11 0.28", "12 0.42", "13 0.28", "14 0.06", "15 0.28", "16 0.15", "17 0.15", "18 0.15", "2 -0.36", "29 0.4", "3 -0.68", "4 -0.57", "5 0.09", "6 0.08", "7 0.08", "8 -0.15", "9 -0.15" } }, { 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 acceptor", "1 2 acceptor", "1 3 acceptor", "1 3 donor", "1 4 acceptor", "6 5 6 7 8 9 10 rings" } } }, count { heavy-atom 15, 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 } } }