PC-Compounds ::= { { id { id cid 621893 }, 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 }, element { p, n, 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 } }, bonds { aid1 { 1, 1, 1, 2, 2, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 17, 17, 18, 18, 19 }, aid2 { 3, 4, 5, 5, 18, 6, 8, 7, 9, 10, 11, 20, 12, 21, 13, 22, 14, 23, 17, 24, 15, 25, 16, 26, 15, 27, 16, 28, 29, 30, 19, 31, 19, 32, 33 }, order { single, single, single, single, double, double, single, double, single, double, single, single, single, single, double, single, double, single, single, single, double, single, double, single, single, single, single, single, single, 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, 26, 27, 28, 29, 30, 31, 32, 33 }, conformers { { x { { -662, 10, -4 }, { 15117, 10, -4 }, { -17132, 10, -4 }, { 8171, 10, -4 }, { 8288, 10, -4 }, { -19334, 10, -4 }, { 1778, 10, -4 }, { -2755, 10, -3 }, { 21252, 10, -4 }, { 7738, 10, -4 }, { -31956, 10, -4 }, { 8536, 10, -4 }, { -40171, 10, -4 }, { 2801, 10, -3 }, { -42373, 10, -4 }, { 21651, 10, -4 }, { 14788, 10, -4 }, { 21846, 10, -4 }, { 22003, 10, -4 }, { -11575, 10, -4 }, { -838, 10, -3 }, { -26055, 10, -4 }, { 26396, 10, -4 }, { 2088, 10, -4 }, { -33671, 10, -4 }, { 3594, 10, -4 }, { -48284, 10, -4 }, { 38221, 10, -4 }, { -52199, 10, -4 }, { 26913, 10, -4 }, { 1466, 10, -3 }, { 27311, 10, -4 }, { 27571, 10, -4 } }, y { { -366, 10, -4 }, { -1097, 10, -3 }, { -37, 10, -3 }, { 13748, 10, -4 }, { -14278, 10, -4 }, { -7608, 10, -4 }, { 21624, 10, -4 }, { 6882, 10, -4 }, { 16532, 10, -4 }, { -26908, 10, -4 }, { -7593, 10, -4 }, { 32388, 10, -4 }, { 6898, 10, -4 }, { 27297, 10, -4 }, { -34, 10, -3 }, { 35225, 10, -4 }, { -37009, 10, -4 }, { -21048, 10, -4 }, { -34105, 10, -4 }, { -13322, 10, -4 }, { 1992, 10, -3 }, { 12601, 10, -4 }, { 10497, 10, -4 }, { -29124, 10, -4 }, { -13205, 10, -4 }, { 38566, 10, -4 }, { 12549, 10, -4 }, { 29509, 10, -4 }, { -322, 10, -4 }, { 43607, 10, -4 }, { -47124, 10, -4 }, { -18261, 10, -4 }, { -41819, 10, -4 } }, z { { 1286, 10, -3 }, { -6018, 10, -4 }, { 511, 10, -3 }, { 5337, 10, -4 }, { 51, 10, -2 }, { -6609, 10, -4 }, { -4188, 10, -4 }, { 1089, 10, -3 }, { 9173, 10, -4 }, { 10596, 10, -4 }, { -12548, 10, -4 }, { -9935, 10, -4 }, { 495, 10, -3 }, { 3427, 10, -4 }, { -6768, 10, -4 }, { -6128, 10, -4 }, { 4146, 10, -4 }, { -12014, 10, -4 }, { -7381, 10, -4 }, { -11587, 10, -4 }, { -7557, 10, -4 }, { 20018, 10, -4 }, { 16612, 10, -4 }, { 19587, 10, -4 }, { -21688, 10, -4 }, { -17377, 10, -4 }, { 9446, 10, -4 }, { 6392, 10, -4 }, { -11397, 10, -4 }, { -10602, 10, -4 }, { 8091, 10, -4 }, { -20964, 10, -4 }, { -12575, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00097D4500000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 631524, 10, -4 } }, { urn { label "Feature", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 20297, 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 { "12054548 360 17978230452670410760", "121448 382 17697875126715588177", "12553582 1 18050852117780586899", "12643181 29 18122074358861957212", "12788726 201 17253157428129428723", "133893 2 18413394224298192827", "13681431 1 18339078190042141619", "13931106 250 17187555045203943282", "14004458 79 17547294406393777654", "15490181 8 18122348135921656344", "15502722 9 18411421747656346019", "15906896 17 17397258812232785418", "1813 80 17983306932384688503", "18785283 64 18262536878028324569", "20361792 2 18124871262095182923", "20567600 347 18126278881538482903", "20600515 1 17413879721234722157", "20645476 183 17832413572697796924", "21285901 2 17049077062376669821", "21304303 282 16902664375634613909", "21421566 26 17696484983246257486", "21524375 3 17828191422324871137", "2255824 54 18412262826696476847", "22907989 373 17111579341453977965", "23419403 2 17099420594477460574", "23557571 272 17549246044255705138", "23566358 27 18339934796196272915", "23598291 2 18129388116091407537", "25222932 49 14587769718908583212", "298252 57 17902219341062714992", "3060560 45 18264757925792027428", "3091708 16 9112470342006376616", "352729 6 18050289468115556888", "4409770 3 17041476116628711703", "474 4 18337667624267016665", "6138700 20 18412547596672414598", "6992083 37 17626118442597546601", "7164475 11 17399522225559638510", "7364860 26 18343300362153660987", "81228 2 17691401915089032171", "90316 7 17692534407913416891" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 38988, 10, -2 }, { 547, 10, -2 }, { 493, 10, -2 }, { 129, 10, -2 }, { 677, 10, -2 }, { 136, 10, -2 }, { 0, 10, 0 }, { -151, 10, -2 }, { -85, 10, -2 }, { -644, 10, -2 }, { -85, 10, -2 }, { 13, 10, -2 }, { 15, 10, -2 }, { -9, 10, -2 } } }, { urn { label "Shape", name "Self Overlap", datatype double, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 828326, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 2162, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 2, 7, 5, 4, 11, 3, 10, 8, 6, 9 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.04", "10 -0.15", "11 -0.15", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.15", "16 -0.15", "17 -0.15", "18 0.16", "19 -0.15", "2 -0.62", "20 0.15", "21 0.15", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 0.01", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 0.01", "5 0.32", "6 -0.15", "7 -0.15", "8 -0.15", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.01.18" }, value fval { 3, 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 { "4", "1 2 acceptor", "6 2 5 10 17 18 19 rings", "6 3 6 8 11 13 15 rings", "6 4 7 9 12 14 16 rings" } } }, count { heavy-atom 19, 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 } } }