PC-Compounds ::= { { id { id cid 68285686 }, 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 }, element { cl, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15 }, aid2 { 16, 8, 9, 17, 5, 6, 7, 10, 11, 8, 18, 9, 19, 13, 14, 12, 17, 15, 20, 16, 21, 22, 23, 24, 25, 26, 27, 16, 28 }, order { single, double, single, triple, single, double, single, double, single, single, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { -52722, 10, -4 }, { 34784, 10, -4 }, { -4093, 10, -4 }, { 6838, 10, -4 }, { -7673, 10, -4 }, { 13811, 10, -4 }, { 13821, 10, -4 }, { 27653, 10, -4 }, { 27664, 10, -4 }, { -15253, 10, -4 }, { -14025, 10, -4 }, { -29183, 10, -4 }, { 35464, 10, -4 }, { 35491, 10, -4 }, { -27956, 10, -4 }, { -35535, 10, -4 }, { -9086, 10, -4 }, { 8617, 10, -4 }, { 8635, 10, -4 }, { -8288, 10, -4 }, { -35125, 10, -4 }, { 3293, 10, -3 }, { 46227, 10, -4 }, { 33324, 10, -4 }, { 33361, 10, -4 }, { 46252, 10, -4 }, { 32963, 10, -4 }, { -3277, 10, -3 } }, y { { 5767, 10, -4 }, { 2543, 10, -4 }, { -3167, 10, -3 }, { 3138, 10, -4 }, { 3455, 10, -4 }, { 297, 10, -3 }, { 3007, 10, -4 }, { 2676, 10, -4 }, { 2711, 10, -4 }, { -8256, 10, -4 }, { 15874, 10, -4 }, { -7547, 10, -4 }, { 25, 10, -2 }, { 2574, 10, -4 }, { 16582, 10, -4 }, { 4871, 10, -4 }, { -21193, 10, -4 }, { 3067, 10, -4 }, { 3134, 10, -4 }, { 25114, 10, -4 }, { -16667, 10, -4 }, { -6366, 10, -4 }, { 2262, 10, -4 }, { 11464, 10, -4 }, { 11558, 10, -4 }, { 2327, 10, -4 }, { -6272, 10, -4 }, { 26328, 10, -4 } }, z { { 19, 10, -4 }, { 1, 10, -3 }, { -43, 10, -4 }, { 0, 10, 0 }, { -6, 10, -4 }, { 12028, 10, -4 }, { -12024, 10, -4 }, { 11495, 10, -4 }, { -1148, 10, -3 }, { -12, 10, -4 }, { 7, 10, -4 }, { -5, 10, -4 }, { 24211, 10, -4 }, { -24187, 10, -4 }, { 1, 10, -3 }, { 6, 10, -4 }, { -29, 10, -4 }, { 21566, 10, -4 }, { -21566, 10, -4 }, { 14, 10, -4 }, { -9, 10, -4 }, { 30111, 10, -4 }, { 22213, 10, -4 }, { 30117, 10, -4 }, { -30066, 10, -4 }, { -22177, 10, -4 }, { -30119, 10, -4 }, { 2, 10, -3 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0411F4F600000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 454453, 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 { 20298, 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 { "11132069 177 18273209820541198825", "11582403 64 16623148432349810496", "12236239 1 17676206874820405348", "12633257 1 18127384913090086744", "12788726 201 17680158665772033043", "13140716 1 18267020734334886305", "13538477 17 18040997400870574938", "13544592 145 17846506919368634415", "13581323 91 18335129891020999177", "13760787 19 17095533932410352075", "15219456 202 17275100656362141016", "15309172 13 18409176502057596241", "15342168 16 14780696956657132966", "15375358 24 17846490478460698168", "15375462 175 18410302414379998075", "15669948 3 18189339128892107798", "16752209 62 18263927803319652047", "16945 1 18410855498814554951", "1813 80 16879620480891665914", "18186145 218 17846223219799480281", "19049666 15 17703236113510581736", "19422 9 17385723625107812515", "20028762 73 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17676204688650299232", "81228 2 18054223508230982723", "81539 233 18114180775205328519", "8272917 22 16515965869999779449", "88987 49 18338795731887146198" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 34176, 10, -2 }, { 777, 10, -2 }, { 181, 10, -2 }, { 165, 10, -2 }, { 397, 10, -2 }, { 168, 10, -2 }, { 0, 10, 0 }, { -229, 10, -2 }, { 1, 10, -2 }, { 125, 10, -2 }, { -1, 10, -2 }, { -323, 10, -2 }, { -27, 10, -2 }, { -1, 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 { 729842, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 19, 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, 2, 3 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "20", "1 -0.18", "10 0.07", "11 -0.15", "12 -0.15", "13 0.14", "14 0.14", "15 -0.15", "16 0.18", "17 0.48", "18 0.15", "19 0.15", "2 -0.62", "20 0.15", "21 0.15", "28 0.15", "3 -0.56", "6 -0.15", "7 -0.15", "8 0.17", "9 0.17" } }, { 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 { 1, 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", "1 3 acceptor", "6 2 4 6 7 8 9 rings", "6 5 10 11 12 15 16 rings" } } }, count { heavy-atom 17, 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 } } }