PC-Compounds ::= { { id { id cid 70548402 }, 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 }, element { s, o, o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 6, 7, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 14, 14, 14, 15, 15, 15, 17, 17, 17, 18, 19, 19, 19 }, aid2 { 8, 11, 13, 18, 12, 16, 33, 16, 18, 8, 10, 12, 9, 20, 12, 13, 21, 11, 16, 22, 14, 15, 17, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 19, 34, 35, 36 }, order { single, single, single, single, double, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 8, above 1, top 7, bottom 9, below 20, parity clockwise, type tetrahedral }, tetrahedral { center 9, above 8, top 12, bottom 13, below 21, parity any, type tetrahedral }, tetrahedral { center 10, above 7, top 16, bottom 11, below 22, parity counterclockwise, type tetrahedral }, tetrahedral { center 13, above 2, top 9, bottom 17, below 23, parity any, type tetrahedral } }, 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 }, conformers { { x { { -15928, 10, -4 }, { 32144, 10, -4 }, { 6023, 10, -4 }, { -35489, 10, -4 }, { -23652, 10, -4 }, { 43463, 10, -4 }, { -7781, 10, -4 }, { -333, 10, -3 }, { 9391, 10, -4 }, { -21508, 10, -4 }, { -29052, 10, -4 }, { 3241, 10, -4 }, { 22885, 10, -4 }, { -40049, 10, -4 }, { -34826, 10, -4 }, { -26761, 10, -4 }, { 28378, 10, -4 }, { 41963, 10, -4 }, { 50891, 10, -4 }, { -2062, 10, -4 }, { 10032, 10, -4 }, { -21184, 10, -4 }, { 21683, 10, -4 }, { -3614, 10, -3 }, { -47785, 10, -4 }, { -44962, 10, -4 }, { -42926, 10, -4 }, { -27291, 10, -4 }, { -3909, 10, -3 }, { 30005, 10, -4 }, { 38055, 10, -4 }, { 21481, 10, -4 }, { -39054, 10, -4 }, { 4508, 10, -3 }, { 58701, 10, -4 }, { 55643, 10, -4 } }, y { { 22215, 10, -4 }, { 944, 10, -4 }, { -14821, 10, -4 }, { -22882, 10, -4 }, { -18269, 10, -4 }, { -5176, 10, -4 }, { -1939, 10, -4 }, { 11648, 10, -4 }, { 8704, 10, -4 }, { -4044, 10, -4 }, { 9274, 10, -4 }, { -5207, 10, -4 }, { 8513, 10, -4 }, { 11095, 10, -4 }, { 11254, 10, -4 }, { -15624, 10, -4 }, { 22638, 10, -4 }, { -5412, 10, -4 }, { -12912, 10, -4 }, { 13165, 10, -4 }, { 14278, 10, -4 }, { -6876, 10, -4 }, { 3964, 10, -4 }, { 10285, 10, -4 }, { 3416, 10, -4 }, { 20849, 10, -4 }, { 4131, 10, -4 }, { 9873, 10, -4 }, { 21286, 10, -4 }, { 27383, 10, -4 }, { 22508, 10, -4 }, { 28905, 10, -4 }, { -30535, 10, -4 }, { -20406, 10, -4 }, { -18023, 10, -4 }, { -5939, 10, -4 } }, z { { -4108, 10, -4 }, { -5108, 10, -4 }, { -13467, 10, -4 }, { -2977, 10, -4 }, { 15949, 10, -4 }, { 14079, 10, -4 }, { 693, 10, -4 }, { 3927, 10, -4 }, { -4142, 10, -4 }, { -344, 10, -3 }, { -1425, 10, -4 }, { -6664, 10, -4 }, { 267, 10, -3 }, { -11902, 10, -4 }, { 12656, 10, -4 }, { 4431, 10, -4 }, { 4369, 10, -4 }, { 1937, 10, -4 }, { -7478, 10, -4 }, { 14688, 10, -4 }, { -13616, 10, -4 }, { -14052, 10, -4 }, { 12591, 10, -4 }, { -22111, 10, -4 }, { -10757, 10, -4 }, { -10953, 10, -4 }, { 14606, 10, -4 }, { 20489, 10, -4 }, { 1386, 10, -3 }, { -5374, 10, -4 }, { 9487, 10, -4 }, { 10108, 10, -4 }, { 2018, 10, -4 }, { -12911, 10, -4 }, { -1775, 10, -4 }, { -14422, 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 "04347BB200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 457284, 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 { 44386, 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 { "1100329 8 16469813590419909952", "11132069 177 18341609291705803040", "11405975 8 18410575097632760504", "12346177 29 18334569153186647327", "124424 183 18411979143858448436", "12500047 106 18040710334004570583", "12507560 40 18339357582329232048", "12633257 1 18410578340364652528", "12916754 54 18341614862273007237", "13140716 1 18341619238808155129", "13296908 3 18339642351303122680", "13380535 76 18341048515211367197", "13675066 3 17917988378415186490", "13760787 19 17821731607154952430", "14289901 80 17677337245914985552", "15295992 7 17418089914492978585", "15653759 3 18409167722954681912", "16945 1 18339931411413767237", "17349148 13 18272644615271082781", "17804303 29 18410860945181382452", "18175812 5 18411981381510185516", "18186145 218 18186798097601869156", "19422 9 18334579087577949652", "200 152 17346589760123569261", "20281475 54 18113896031811032346", "20645477 70 18272083916223195316", "20681677 76 18339635767055214216", "21033648 29 17202463551620276000", "21501502 16 18337963401379542205", "221490 88 18337678611115132616", "2306618 200 18202289087045360041", "23402539 116 18337662041194829437", "23559900 14 18410285926523132448", "2748010 2 18269275827750365845", "312423 11 18264219164946568196", "3286 77 16988545927362707673", "5104073 3 18412543240990177192", "559249 180 18115015316788049594", "56616090 46 18190740834719653805", "58051976 100 18408318874165907284", "59755656 520 18336826386914774877", "633830 44 16370444462228635628", "8809292 202 18407762534072364681", "9709674 26 18335983189669997834" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 36053, 10, -2 }, { 881, 10, -2 }, { 228, 10, -2 }, { 116, 10, -2 }, { 788, 10, -2 }, { 5, 10, -2 }, { -17, 10, -2 }, { 191, 10, -2 }, { -28, 10, -2 }, { -109, 10, -2 }, { -11, 10, -2 }, { -31, 10, -2 }, { 19, 10, -2 }, { 76, 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 { 733715, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2132, 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, 110, 9, 60, 94, 34, 105, 63, 50, 33, 87, 48, 35, 75, 12, 65, 49, 111, 80, 31, 66, 15, 58, 19, 24, 44, 101, 86, 51, 108, 62, 83, 20, 100, 74, 55, 109, 11, 28, 17, 79, 57, 16, 56, 41, 85, 23, 77, 10, 78, 69, 21, 98, 64, 39, 112, 99, 68, 102, 59, 89, 43, 54, 97, 72, 70, 45, 40, 88, 7, 46, 81, 71, 113, 73, 18, 103, 90, 91, 52, 2, 107, 104, 37, 6, 38, 93, 76, 36, 84, 5, 4, 30, 96, 82, 14, 47, 42, 67, 32, 53, 106, 22, 3, 61, 27, 8, 13, 95, 26, 25, 29, 92 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "17", "1 -0.45", "10 0.36", "11 0.23", "12 0.58", "13 0.28", "16 0.66", "18 0.66", "19 0.06", "2 -0.43", "3 -0.57", "33 0.5", "4 -0.65", "5 -0.57", "6 -0.57", "7 -0.59", "8 0.44", "9 0.05" } }, { 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 { 48, 10, -1 } }, { 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 { "8", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "3 11 14 15 hydrophobe", "3 4 5 16 anion", "4 7 8 9 12 rings", "7 1 7 8 9 10 11 12 rings" } } }, count { heavy-atom 19, atom-chiral 4, atom-chiral-def 2, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 2 } } }