PC-Compounds ::= { { id { id cid 60160483 }, 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 }, element { o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 12, 12, 13, 14, 14, 15, 15, 15, 16, 16, 17, 17, 18, 19 }, aid2 { 5, 13, 13, 6, 10, 11, 18, 19, 6, 7, 8, 20, 21, 9, 22, 23, 11, 24, 25, 10, 26, 27, 28, 29, 12, 14, 30, 15, 16, 17, 31, 32, 33, 18, 34, 19, 35, 36, 37 }, order { single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single } }, stereo { tetrahedral { center 5, above 1, top 6, bottom 7, below 8, parity any, type tetrahedral }, planar { left 11, ltop 3, lbottom 8, right 12, rtop 30, rbottom 14, parity opposite, type planar } }, 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 }, conformers { { x { { -28703, 10, -4 }, { -19258, 10, -4 }, { -9686, 10, -4 }, { 44552, 10, -4 }, { -20347, 10, -4 }, { -21568, 10, -4 }, { -24071, 10, -4 }, { -5346, 10, -4 }, { -16179, 10, -4 }, { -12875, 10, -4 }, { 842, 10, -4 }, { 13969, 10, -4 }, { -27162, 10, -4 }, { 24521, 10, -4 }, { -36627, 10, -4 }, { 32768, 10, -4 }, { 26279, 10, -4 }, { 42544, 10, -4 }, { 36346, 10, -4 }, { -20645, 10, -4 }, { -30955, 10, -4 }, { -3479, 10, -3 }, { -2282, 10, -3 }, { -382, 10, -3 }, { -1282, 10, -4 }, { -21608, 10, -4 }, { -6753, 10, -4 }, { -21448, 10, -4 }, { -4462, 10, -4 }, { 1746, 10, -3 }, { -4693, 10, -3 }, { -35285, 10, -4 }, { -34513, 10, -4 }, { 31687, 10, -4 }, { 2015, 10, -3 }, { 49232, 10, -4 }, { 38146, 10, -4 } }, y { { 9404, 10, -4 }, { 22208, 10, -4 }, { -20425, 10, -4 }, { 14356, 10, -4 }, { -1464, 10, -4 }, { -12764, 10, -4 }, { -7373, 10, -4 }, { 2214, 10, -4 }, { -20171, 10, -4 }, { -29135, 10, -4 }, { -1133, 10, -3 }, { -13857, 10, -4 }, { 20772, 10, -4 }, { -4121, 10, -4 }, { 31411, 10, -4 }, { -6206, 10, -4 }, { 7191, 10, -4 }, { 3246, 10, -4 }, { 16044, 10, -4 }, { -9146, 10, -4 }, { -18379, 10, -4 }, { -9779, 10, -4 }, { -89, 10, -4 }, { 9123, 10, -4 }, { 6609, 10, -4 }, { -25948, 10, -4 }, { -17101, 10, -4 }, { -35517, 10, -4 }, { -35773, 10, -4 }, { -24047, 10, -4 }, { 27944, 10, -4 }, { 40395, 10, -4 }, { 33916, 10, -4 }, { -14909, 10, -4 }, { 915, 10, -3 }, { 2087, 10, -4 }, { 25006, 10, -4 } }, z { { 5404, 10, -4 }, { -11348, 10, -4 }, { 82, 10, -2 }, { -3505, 10, -4 }, { 2042, 10, -4 }, { 12283, 10, -4 }, { -11805, 10, -4 }, { 3463, 10, -4 }, { -15473, 10, -4 }, { -3305, 10, -4 }, { 6394, 10, -4 }, { 6001, 10, -4 }, { -2119, 10, -4 }, { 2719, 10, -4 }, { 2557, 10, -4 }, { -8282, 10, -4 }, { 10611, 10, -4 }, { -10941, 10, -4 }, { 7105, 10, -4 }, { 22604, 10, -4 }, { 11562, 10, -4 }, { -11753, 10, -4 }, { -19881, 10, -4 }, { 11833, 10, -4 }, { -5698, 10, -4 }, { -23037, 10, -4 }, { -20196, 10, -4 }, { -858, 10, -4 }, { -5607, 10, -4 }, { 7522, 10, -4 }, { 1438, 10, -4 }, { -3534, 10, -4 }, { 12981, 10, -4 }, { -14671, 10, -4 }, { 19347, 10, -4 }, { -19406, 10, -4 }, { 12952, 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 "0395F9E300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 746858, 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 { 25372, 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 { "10498660 4 18262509402969680868", "10608611 8 18340770446349613000", "10670039 82 17901394716897863852", "11640471 11 17749933523356670458", "11715629 250 18341611559775394704", "11759241 127 17626654248400120940", "12173636 292 18407761447387882927", "122479 349 18335986363429309513", "12788726 201 18267568260670617035", "13764800 53 18041284339061543202", "14142880 1 18186794794814151989", "15534591 1 18408885096979463955", "16945 1 18337664325473962899", "17134986 127 18196368109212569199", "1741750 31 18410009897110973904", "18186145 218 18060138695856404160", "18785283 64 17905053551648444627", "18981168 100 17241318067310078614", "20645477 56 18272093828775670826", "21524375 3 18191579749185502923", "21860390 5 16536207612758695069", "21864079 5 18260831531404885224", "22182937 141 18410582764249721073", "22620623 9 17202741796844877125", "23227448 37 18338801220597180101", "23419403 2 12744001122637894619", "23557571 272 18120651589712483138", "23559900 14 18130509640070491450", "25 1 18195528082286724419", "26353 1 17124195030865941999", "2637199 183 18124605179896054936", "4028521 119 18335973246572703487", "474 4 18051129190547538689", "5161694 15 18059866030300638254", "5939293 188 16894256998764504809", "7399639 24 17627221596478973570", "7615 1 18043224947399806362", "7808743 9 18260838120000995860", "7832392 63 18407762521546301884", "81228 2 18264479762345631571" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36931, 10, -2 }, { 735, 10, -2 }, { 31, 10, -1 }, { 125, 10, -2 }, { 678, 10, -2 }, { 74, 10, -2 }, { -19, 10, -2 }, { 516, 10, -2 }, { -114, 10, -2 }, { -337, 10, -2 }, { -25, 10, -2 }, { -5, 10, -2 }, { -3, 10, -1 }, { 9, 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 { 7945, 10, -1 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2025, 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, 12, 2, 11, 8, 13, 9, 10, 7, 3, 4, 6, 5 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "22", "1 -0.43", "10 0.37", "11 -0.04", "12 -0.18", "13 0.66", "14 0.03", "15 0.06", "16 -0.15", "17 -0.15", "18 0.16", "19 0.16", "2 -0.57", "3 -0.84", "30 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "4 -0.62", "5 0.28", "6 0.37", "8 0.14" } }, { 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 { "5", "1 2 acceptor", "1 3 cation", "1 4 acceptor", "6 4 14 16 17 18 19 rings", "8 3 5 6 7 8 9 10 11 rings" } } }, count { heavy-atom 19, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 1 } } }